============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 2 0.840 1.823 -14.110 51.669 -99.200 -91.000 TYR 15 0.840 -6.293 -29.115 59.181 -99.200 -91.000 TYR 18 0.840 -8.435 -23.696 50.520 -99.200 -91.000 PHE 29 1.000 3.626 -26.525 43.330 -99.200 -91.000 HIS 30 0.900 1.266 -23.597 41.080 -99.200 -91.000 TYR 35 0.840 14.929 -15.811 45.042 -99.200 -91.000 PHE 43 1.000 16.008 -18.758 49.184 -99.200 -91.000 TRP 52 1.040 9.621 -31.312 69.736 -99.200 -91.000 TRP6 52 1.020 10.152 -29.335 70.908 -99.200 -91.000 PHE 79 1.000 -2.179 -38.883 62.871 -99.200 -91.000 PHE 84 1.000 15.242 -43.076 73.584 -99.200 -91.000 HIS 86 0.900 15.382 -37.868 67.308 -99.200 -91.000 HIS 87 0.900 6.341 -35.401 71.103 -99.200 -91.000 TYR 89 0.840 7.249 -34.634 60.302 -99.200 -91.000 HIS 91 0.900 14.693 -31.054 61.552 -99.200 -91.000 TYR 93 0.840 9.319 -31.734 56.133 -99.200 -91.000 PHE 96 1.000 13.147 -22.464 50.582 -99.200 -91.000 TRP 100 1.040 7.338 -30.265 40.020 -99.200 -91.000 TRP6 100 1.020 7.539 -30.635 37.706 -99.200 -91.000 HIS 107 0.900 22.140 -32.794 41.147 -99.200 -91.000 TYR 130 0.840 0.911 -19.528 61.957 -99.200 -91.000 TRP 153 1.040 18.041 -31.990 45.884 -99.200 -91.000 TRP6 153 1.020 20.381 -32.255 46.130 -99.200 -91.000 TYR 177 0.840 26.296 -19.801 67.258 -99.200 -91.000 PHE 178 1.000 20.559 -23.856 66.433 -99.200 -91.000 TRP 188 1.040 12.878 -37.506 62.857 -99.200 -91.000 TRP6 188 1.020 11.539 -37.182 60.938 -99.200 -91.000 PHE 189 1.000 14.299 -35.780 57.245 -99.200 -91.000 TYR 192 0.840 10.862 -40.155 57.218 -99.200 -91.000 PHE 203 1.000 20.476 -38.909 55.062 -99.200 -91.000 PHE 205 1.000 25.932 -34.784 47.528 -99.200 -91.000 TYR 214 0.840 25.583 -29.242 46.209 -99.200 -91.000 HIS 223 0.900 11.782 -19.587 41.091 -99.200 -91.000 TRP 226 1.040 6.461 -23.006 40.139 -99.200 -91.000 TRP6 226 1.020 6.483 -20.697 39.723 -99.200 -91.000 TYR 253 0.840 -4.255 -13.885 36.438 -99.200 -91.000 TRP 279 1.040 9.974 -42.034 72.180 -99.200 -91.000 TRP6 279 1.020 10.766 -41.222 74.259 -99.200 -91.000 PHE 280 1.000 6.737 -47.814 66.778 -99.200 -91.000 PHE 281 1.000 12.798 -46.912 73.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wgiA1 THR 1 HA -0.09 -0.04 0.22 -0.75 4.39 3.72 1wgiA1 THR 1 HB 0.01 0.06 0.01 -0.04 4.32 4.36 1wgiA1 THR 1 HG23 -0.02 -0.00 0.04 -0.04 1.22 1.20 1wgiA1 TYR 2 H 0.11 0.10 0.17 -0.55 8.29 8.11 1wgiA1 TYR 2 HA 0.03 0.45 1.19 -0.75 4.56 5.48 1wgiA1 TYR 2 HB2 0.03 -0.09 0.21 -0.04 3.06 3.17 1wgiA1 TYR 2 HB3 0.03 0.09 0.13 -0.04 2.98 3.19 1wgiA1 TYR 2 HD2 0.02 0.05 -0.05 -0.04 7.15 7.12 1wgiA1 TYR 2 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.72 1wgiA1 THR 3 H 0.17 0.42 0.30 -0.55 8.28 8.62 1wgiA1 THR 3 HA 0.13 0.14 0.72 -0.75 4.39 4.62 1wgiA1 THR 3 HB 0.06 0.01 0.16 -0.04 4.32 4.51 1wgiA1 THR 3 HG23 0.05 -0.00 -0.15 -0.04 1.22 1.08 1wgiA1 THR 4 H 0.08 0.22 0.21 -0.55 8.28 8.24 1wgiA1 THR 4 HA 0.10 0.36 0.98 -0.75 4.39 5.07 1wgiA1 THR 4 HB 0.08 -0.01 -0.00 -0.04 4.32 4.35 1wgiA1 THR 4 HG23 0.17 0.03 -0.19 -0.04 1.22 1.18 1wgiA1 ARG 5 H 0.10 0.59 0.20 -0.55 8.46 8.80 1wgiA1 ARG 5 HA 0.06 0.13 0.95 -0.75 4.34 4.72 1wgiA1 ARG 5 HB2 0.06 0.02 -0.09 -0.04 1.90 1.85 1wgiA1 ARG 5 HB3 0.16 -0.04 0.11 -0.04 1.80 1.99 1wgiA1 ARG 5 HG2 0.11 0.01 -0.39 -0.04 1.67 1.36 1wgiA1 ARG 5 HG3 0.04 -0.11 -0.04 -0.04 1.67 1.52 1wgiA1 ARG 5 HD2 -0.10 -0.02 -0.11 -0.04 3.22 2.95 1wgiA1 ARG 5 HD3 -0.03 0.24 -0.10 -0.04 3.22 3.29 1wgiA1 GLN 6 H 0.05 0.11 0.06 -0.55 8.47 8.14 1wgiA1 GLN 6 HA -0.04 0.28 0.89 -0.75 4.36 4.74 1wgiA1 GLN 6 HB2 0.06 -0.03 0.03 -0.04 2.15 2.18 1wgiA1 GLN 6 HB3 0.06 -0.09 0.05 -0.04 2.02 2.00 1wgiA1 GLN 6 HG2 0.10 0.11 -0.36 -0.04 2.40 2.20 1wgiA1 GLN 6 HG3 0.01 0.05 -0.04 -0.04 2.39 2.38 1wgiA1 GLN 6 HE21 0.16 -0.11 0.10 -0.04 6.97 7.08 1wgiA1 GLN 6 HE22 0.21 0.76 0.15 -0.04 7.69 8.77 1wgiA1 ILE 7 H -0.07 0.68 0.33 -0.55 8.25 8.64 1wgiA1 ILE 7 HA 0.05 -0.07 0.81 -0.75 4.18 4.22 1wgiA1 ILE 7 HB 0.07 0.02 0.11 -0.04 1.89 2.05 1wgiA1 ILE 7 HG12 0.06 0.13 -0.14 -0.04 1.49 1.50 1wgiA1 ILE 7 HG13 0.11 -0.10 -0.79 -0.04 1.21 0.39 1wgiA1 ILE 7 HG23 0.06 0.00 -0.07 -0.04 0.93 0.88 1wgiA1 ILE 7 HD13 0.18 0.05 -0.16 -0.04 0.88 0.91 1wgiA1 GLY 8 H 0.06 0.38 0.15 -0.55 8.43 8.47 1wgiA1 GLY 8 HA2 0.08 -0.01 0.29 -0.51 4.01 3.85 1wgiA1 GLY 8 HA3 0.11 0.18 0.40 -0.51 4.01 4.18 1wgiA1 ALA 9 H 0.11 0.09 0.05 -0.55 8.40 8.11 1wgiA1 ALA 9 HA 0.10 0.18 0.67 -0.75 4.34 4.54 1wgiA1 ALA 9 HB3 0.04 0.02 -0.10 -0.04 1.41 1.34 1wgiA1 LYS 10 H -0.03 0.15 0.05 -0.55 8.42 8.04 1wgiA1 LYS 10 HA -1.12 0.05 0.33 -0.75 4.32 2.83 1wgiA1 LYS 10 HB2 -0.22 0.05 0.14 -0.04 1.87 1.80 1wgiA1 LYS 10 HB3 -0.15 -0.02 0.09 -0.04 1.79 1.66 1wgiA1 LYS 10 HG2 -0.32 -0.02 0.06 -0.04 1.46 1.14 1wgiA1 LYS 10 HG3 -0.84 0.03 0.07 -0.04 1.46 0.67 1wgiA1 LYS 10 HD2 -0.08 0.01 0.01 -0.04 1.69 1.59 1wgiA1 LYS 10 HD3 -0.09 0.01 0.03 -0.04 1.68 1.58 1wgiA1 LYS 10 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 1wgiA1 LYS 10 HE3 -0.01 0.02 0.02 -0.04 2.99 2.97 1wgiA1 ASN 11 H -0.38 0.12 0.18 -0.55 8.53 7.90 1wgiA1 ASN 11 HA -0.02 -0.00 0.32 -0.75 4.76 4.30 1wgiA1 ASN 11 HB2 0.02 0.22 -0.00 -0.04 2.88 3.08 1wgiA1 ASN 11 HB3 0.16 -0.03 0.07 -0.04 2.79 2.95 1wgiA1 ASN 11 HD21 -0.01 -0.07 -0.11 -0.04 7.03 6.80 1wgiA1 ASN 11 HD22 -0.01 0.34 -0.20 -0.04 7.74 7.82 1wgiA1 THR 12 H -0.02 0.20 -0.01 -0.55 8.28 7.90 1wgiA1 THR 12 HA 0.05 0.20 0.85 -0.75 4.39 4.74 1wgiA1 THR 12 HB 0.05 -0.12 0.16 -0.04 4.32 4.37 1wgiA1 THR 12 HG23 0.03 0.07 -0.19 -0.04 1.22 1.10 1wgiA1 LEU 13 H 0.05 0.17 0.17 -0.55 8.37 8.21 1wgiA1 LEU 13 HA 0.04 0.15 0.44 -0.75 4.35 4.23 1wgiA1 LEU 13 HB2 0.04 -0.04 0.12 -0.04 1.64 1.72 1wgiA1 LEU 13 HB3 0.03 0.06 0.06 -0.04 1.64 1.75 1wgiA1 LEU 13 HG 0.03 -0.08 0.05 -0.04 1.64 1.60 1wgiA1 LEU 13 HD13 0.03 0.01 0.07 -0.04 0.93 1.00 1wgiA1 LEU 13 HD23 0.02 0.04 -0.06 -0.04 0.89 0.85 1wgiA1 GLU 14 H 0.07 -0.02 -0.17 -0.55 8.60 7.93 1wgiA1 GLU 14 HA 0.05 0.16 0.43 -0.75 4.29 4.17 1wgiA1 GLU 14 HB2 0.07 -0.08 0.04 -0.04 2.09 2.08 1wgiA1 GLU 14 HB3 0.06 0.04 0.03 -0.04 1.99 2.08 1wgiA1 GLU 14 HG2 0.04 0.01 0.02 -0.04 2.34 2.36 1wgiA1 GLU 14 HG3 0.04 0.06 -0.00 -0.04 2.34 2.40 1wgiA1 TYR 15 H 0.18 0.14 -0.51 -0.55 8.29 7.55 1wgiA1 TYR 15 HA 0.01 0.16 0.41 -0.75 4.56 4.38 1wgiA1 TYR 15 HB2 0.01 0.10 -0.02 -0.04 3.06 3.11 1wgiA1 TYR 15 HB3 -0.01 0.05 0.10 -0.04 2.98 3.08 1wgiA1 TYR 15 HD2 -0.01 -0.00 -0.37 -0.04 7.15 6.73 1wgiA1 TYR 15 HE2 -0.00 -0.00 -0.14 -0.04 6.85 6.66 1wgiA1 LYS 16 H -0.38 0.50 0.35 -0.55 8.42 8.33 1wgiA1 LYS 16 HA -0.37 0.24 0.83 -0.75 4.32 4.26 1wgiA1 LYS 16 HB2 -0.09 0.00 0.06 -0.04 1.87 1.80 1wgiA1 LYS 16 HB3 -0.35 -0.04 -0.11 -0.04 1.79 1.24 1wgiA1 LYS 16 HG2 -0.16 -0.00 -0.03 -0.04 1.46 1.22 1wgiA1 LYS 16 HG3 -0.06 0.12 -0.36 -0.04 1.46 1.12 1wgiA1 LYS 16 HD2 0.07 -0.01 -0.07 -0.04 1.69 1.63 1wgiA1 LYS 16 HD3 -0.05 -0.02 -0.08 -0.04 1.68 1.48 1wgiA1 LYS 16 HE2 0.07 -0.05 -0.04 -0.04 2.99 2.93 1wgiA1 LYS 16 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.84 1wgiA1 VAL 17 H -0.41 0.52 0.27 -0.55 8.24 8.07 1wgiA1 VAL 17 HA -0.18 0.27 1.00 -0.75 4.13 4.47 1wgiA1 VAL 17 HB -0.18 -0.06 0.06 -0.04 2.12 1.90 1wgiA1 VAL 17 HG13 -0.01 0.00 -0.24 -0.04 0.97 0.68 1wgiA1 VAL 17 HG23 -0.31 -0.02 -0.21 -0.04 0.95 0.36 1wgiA1 TYR 18 H 0.09 0.45 0.26 -0.55 8.29 8.54 1wgiA1 TYR 18 HA -0.02 0.13 0.90 -0.75 4.56 4.81 1wgiA1 TYR 18 HB2 -0.01 -0.02 0.08 -0.04 3.06 3.07 1wgiA1 TYR 18 HB3 0.00 0.10 0.01 -0.04 2.98 3.06 1wgiA1 TYR 18 HD2 -0.02 0.09 -0.04 -0.04 7.15 7.14 1wgiA1 TYR 18 HE2 -0.02 0.08 -0.07 -0.04 6.85 6.80 1wgiA1 ILE 19 H 0.11 0.21 0.20 -0.55 8.25 8.22 1wgiA1 ILE 19 HA 0.09 0.29 0.92 -0.75 4.18 4.73 1wgiA1 ILE 19 HB 0.04 -0.05 0.02 -0.04 1.89 1.87 1wgiA1 ILE 19 HG12 -0.01 0.18 0.00 -0.04 1.49 1.63 1wgiA1 ILE 19 HG13 -0.02 -0.09 -0.04 -0.04 1.21 1.02 1wgiA1 ILE 19 HG23 0.05 0.03 -0.07 -0.04 0.93 0.90 1wgiA1 ILE 19 HD13 -0.11 -0.02 -0.05 -0.04 0.88 0.66 1wgiA1 GLU 20 H 0.15 0.51 0.16 -0.55 8.60 8.87 1wgiA1 GLU 20 HA 0.10 0.28 0.76 -0.75 4.29 4.68 1wgiA1 GLU 20 HB2 0.08 -0.16 -0.20 -0.04 2.09 1.77 1wgiA1 GLU 20 HB3 0.05 -0.08 -0.49 -0.04 1.99 1.43 1wgiA1 GLU 20 HG2 0.04 0.10 -0.55 -0.04 2.34 1.89 1wgiA1 GLU 20 HG3 0.08 -0.03 -0.64 -0.04 2.34 1.71 1wgiA1 LYS 21 H 0.07 0.79 0.10 -0.55 8.42 8.82 1wgiA1 LYS 21 HA -0.15 0.27 0.93 -0.75 4.32 4.63 1wgiA1 LYS 21 HB2 0.10 -0.03 -0.04 -0.04 1.87 1.87 1wgiA1 LYS 21 HB3 0.03 0.01 0.12 -0.04 1.79 1.90 1wgiA1 LYS 21 HG2 -0.11 -0.00 -0.14 -0.04 1.46 1.16 1wgiA1 LYS 21 HG3 -0.42 0.07 0.01 -0.04 1.46 1.08 1wgiA1 LYS 21 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1wgiA1 LYS 21 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1wgiA1 LYS 21 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.84 1wgiA1 LYS 21 HE3 -0.22 0.03 -0.02 -0.04 2.99 2.74 1wgiA1 ASP 22 H -0.09 0.87 0.20 -0.55 8.40 8.83 1wgiA1 ASP 22 HA -0.04 0.04 0.34 -0.75 4.63 4.22 1wgiA1 ASP 22 HB2 -0.04 0.08 -0.22 -0.04 2.71 2.50 1wgiA1 ASP 22 HB3 -0.03 -0.05 0.17 -0.04 2.70 2.75 1wgiA1 GLY 23 H 0.01 0.06 -0.38 -0.55 8.43 7.57 1wgiA1 GLY 23 HA2 0.01 -0.04 0.21 -0.51 4.01 3.68 1wgiA1 GLY 23 HA3 -0.00 0.13 0.43 -0.51 4.01 4.05 1wgiA1 LYS 24 H 0.01 0.54 -0.39 -0.55 8.42 8.03 1wgiA1 LYS 24 HA -0.01 0.27 0.97 -0.75 4.32 4.79 1wgiA1 PRO 25 HA 0.06 0.25 0.60 -0.51 4.44 4.85 1wgiA1 PRO 25 HB2 -0.07 -0.04 0.07 -0.04 2.28 2.20 1wgiA1 PRO 25 HB3 -0.05 0.03 0.07 -0.04 2.02 2.02 1wgiA1 PRO 25 HG2 -0.16 0.18 0.08 -0.04 2.03 2.09 1wgiA1 PRO 25 HG3 -0.07 -0.01 -0.03 -0.04 2.03 1.88 1wgiA1 PRO 25 HD2 -0.04 0.08 0.20 -0.04 3.68 3.87 1wgiA1 PRO 25 HD3 -0.03 0.22 0.23 -0.04 3.65 4.03 1wgiA1 VAL 26 H 0.11 0.55 0.28 -0.55 8.24 8.64 1wgiA1 VAL 26 HA 0.08 0.09 0.78 -0.75 4.13 4.33 1wgiA1 VAL 26 HB 0.12 -0.16 0.08 -0.04 2.12 2.12 1wgiA1 VAL 26 HG13 0.10 0.04 -0.15 -0.04 0.97 0.92 1wgiA1 VAL 26 HG23 0.17 0.03 -0.39 -0.04 0.95 0.72 1wgiA1 SER 27 H 0.12 -0.00 0.15 -0.55 8.46 8.18 1wgiA1 SER 27 HA 0.11 0.45 0.72 -0.75 4.49 5.01 1wgiA1 SER 27 HB2 0.16 0.17 0.14 -0.04 3.95 4.38 1wgiA1 SER 27 HB3 0.18 -0.15 0.26 -0.04 3.93 4.17 1wgiA1 ALA 28 H 0.04 0.62 0.24 -0.55 8.40 8.75 1wgiA1 ALA 28 HA -0.03 0.04 0.33 -0.75 4.34 3.93 1wgiA1 ALA 28 HB3 -0.05 0.06 0.14 -0.04 1.41 1.52 1wgiA1 PHE 29 H 0.04 0.06 -0.23 -0.55 8.34 7.66 1wgiA1 PHE 29 HA -0.19 0.11 0.57 -0.75 4.62 4.37 1wgiA1 PHE 29 HB2 -0.22 0.07 0.05 -0.04 3.15 3.01 1wgiA1 PHE 29 HB3 -0.75 -0.03 0.09 -0.04 3.06 2.33 1wgiA1 PHE 29 HD2 -0.14 -0.05 0.09 -0.04 7.28 7.14 1wgiA1 PHE 29 HE2 0.10 0.10 0.02 -0.04 7.38 7.56 1wgiA1 PHE 29 HZ 0.11 -0.05 -0.07 -0.04 7.32 7.28 1wgiA1 HIS 30 H -0.10 -0.01 -0.09 -0.55 8.41 7.67 1wgiA1 HIS 30 HA 0.12 0.23 0.79 -0.75 4.63 5.01 1wgiA1 HIS 30 HB2 0.16 -0.06 0.00 -0.04 3.26 3.32 1wgiA1 HIS 30 HB3 0.40 0.02 -0.00 -0.04 3.20 3.58 1wgiA1 HIS 30 HD2 0.02 0.18 -0.11 -0.04 6.97 7.02 1wgiA1 HIS 30 HE1 -1.10 0.00 -0.10 -0.04 7.75 6.51 1wgiA1 ASP 31 H 0.14 0.31 0.06 -0.55 8.40 8.36 1wgiA1 ASP 31 HA 0.17 0.16 0.63 -0.75 4.63 4.84 1wgiA1 ASP 31 HB2 0.13 0.13 0.14 -0.04 2.71 3.07 1wgiA1 ASP 31 HB3 0.14 0.08 0.13 -0.04 2.70 3.01 1wgiA1 ILE 32 H -0.00 0.17 -0.41 -0.55 8.25 7.46 1wgiA1 ILE 32 HA 0.08 0.17 0.76 -0.75 4.18 4.44 1wgiA1 ILE 32 HB -0.12 0.03 -0.05 -0.04 1.89 1.71 1wgiA1 ILE 32 HG12 -0.32 0.01 -0.17 -0.04 1.49 0.97 1wgiA1 ILE 32 HG13 -0.03 -0.08 -0.33 -0.04 1.21 0.73 1wgiA1 ILE 32 HG23 -0.23 0.03 -0.21 -0.04 0.93 0.47 1wgiA1 ILE 32 HD13 -0.22 0.03 -0.09 -0.04 0.88 0.56 1wgiA1 PRO 33 HA -0.01 -0.01 0.37 -0.51 4.44 4.27 1wgiA1 PRO 33 HB2 0.04 0.13 0.00 -0.04 2.28 2.41 1wgiA1 PRO 33 HB3 0.06 -0.04 0.07 -0.04 2.02 2.06 1wgiA1 PRO 33 HG2 0.10 0.02 0.06 -0.04 2.03 2.17 1wgiA1 PRO 33 HG3 0.09 0.03 0.03 -0.04 2.03 2.14 1wgiA1 PRO 33 HD2 0.15 0.06 0.13 -0.04 3.68 3.98 1wgiA1 PRO 33 HD3 0.15 0.29 0.23 -0.04 3.65 4.28 1wgiA1 LEU 34 H -0.16 0.10 0.13 -0.55 8.37 7.89 1wgiA1 LEU 34 HA -0.27 0.19 0.35 -0.75 4.35 3.87 1wgiA1 LEU 34 HB2 -0.57 0.22 0.11 -0.04 1.64 1.36 1wgiA1 LEU 34 HB3 -0.58 -0.13 0.10 -0.04 1.64 0.98 1wgiA1 LEU 34 HG -0.77 -0.11 -0.27 -0.04 1.64 0.44 1wgiA1 LEU 34 HD13 -0.57 0.05 0.01 -0.04 0.93 0.38 1wgiA1 LEU 34 HD23 -0.72 -0.00 -0.05 -0.04 0.89 0.08 1wgiA1 TYR 35 H 0.01 0.04 -0.17 -0.55 8.29 7.63 1wgiA1 TYR 35 HA -0.24 0.21 0.94 -0.75 4.56 4.71 1wgiA1 TYR 35 HB2 -0.11 -0.01 0.02 -0.04 3.06 2.92 1wgiA1 TYR 35 HB3 -0.19 -0.14 -0.20 -0.04 2.98 2.41 1wgiA1 TYR 35 HD2 -0.33 -0.01 -0.07 -0.04 7.15 6.70 1wgiA1 TYR 35 HE2 -0.22 0.02 -0.04 -0.04 6.85 6.57 1wgiA1 ALA 36 H -0.08 0.70 0.17 -0.55 8.40 8.64 1wgiA1 ALA 36 HA 0.02 0.18 0.61 -0.75 4.34 4.39 1wgiA1 ALA 36 HB3 -0.01 -0.01 -0.18 -0.04 1.41 1.17 1wgiA1 ASP 37 H -0.06 0.42 0.06 -0.55 8.40 8.26 1wgiA1 ASP 37 HA -0.04 0.19 0.74 -0.75 4.63 4.76 1wgiA1 ASP 37 HB2 -0.04 0.13 -0.15 -0.04 2.71 2.61 1wgiA1 ASP 37 HB3 -0.07 -0.06 0.14 -0.04 2.70 2.67 1wgiA1 LYS 38 H -0.09 0.29 -0.05 -0.55 8.42 8.02 1wgiA1 LYS 38 HA -0.38 0.08 0.39 -0.75 4.32 3.65 1wgiA1 GLU 39 H -0.11 0.06 -0.20 -0.55 8.60 7.80 1wgiA1 GLU 39 HA -0.11 0.11 0.36 -0.75 4.29 3.89 1wgiA1 GLU 39 HB2 -0.06 -0.04 0.05 -0.04 2.09 1.99 1wgiA1 GLU 39 HB3 -0.06 0.06 -0.01 -0.04 1.99 1.94 1wgiA1 GLU 39 HG2 -0.05 0.04 0.01 -0.04 2.34 2.30 1wgiA1 GLU 39 HG3 -0.07 0.03 0.01 -0.04 2.34 2.27 1wgiA1 ASN 40 H -0.09 0.06 -0.23 -0.55 8.53 7.73 1wgiA1 ASN 40 HA -0.06 0.22 0.77 -0.75 4.76 4.93 1wgiA1 ASN 40 HB2 -0.06 -0.03 -0.02 -0.04 2.88 2.74 1wgiA1 ASN 40 HB3 -0.04 0.05 0.09 -0.04 2.79 2.84 1wgiA1 ASN 40 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.92 1wgiA1 ASN 40 HD22 -0.04 0.01 -0.03 -0.04 7.74 7.64 1wgiA1 ASN 41 H -0.15 0.21 -0.33 -0.55 8.53 7.72 1wgiA1 ASN 41 HA -0.31 0.01 0.29 -0.75 4.76 4.00 1wgiA1 ASN 41 HB2 -0.07 0.18 -0.16 -0.04 2.88 2.79 1wgiA1 ASN 41 HB3 -0.14 -0.10 0.22 -0.04 2.79 2.73 1wgiA1 ASN 41 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 1wgiA1 ASN 41 HD22 -0.01 0.00 -0.08 -0.04 7.74 7.61 1wgiA1 ILE 42 H -0.22 0.34 0.07 -0.55 8.25 7.89 1wgiA1 ILE 42 HA -0.10 0.27 0.85 -0.75 4.18 4.45 1wgiA1 ILE 42 HB -0.08 -0.23 0.11 -0.04 1.89 1.65 1wgiA1 ILE 42 HG12 -0.07 -0.10 -0.19 -0.04 1.49 1.09 1wgiA1 ILE 42 HG13 -0.04 -0.01 -0.08 -0.04 1.21 1.05 1wgiA1 ILE 42 HG23 -0.02 0.04 -0.12 -0.04 0.93 0.78 1wgiA1 ILE 42 HD13 -0.04 0.07 -0.24 -0.04 0.88 0.63 1wgiA1 PHE 43 H 0.11 0.60 0.26 -0.55 8.34 8.75 1wgiA1 PHE 43 HA -0.28 0.17 1.07 -0.75 4.62 4.82 1wgiA1 PHE 43 HB2 -0.30 -0.09 -0.07 -0.04 3.15 2.65 1wgiA1 PHE 43 HB3 -0.80 0.22 0.13 -0.04 3.06 2.58 1wgiA1 PHE 43 HD2 -0.62 0.12 -0.10 -0.04 7.28 6.64 1wgiA1 PHE 43 HE2 -0.41 -0.03 -0.06 -0.04 7.38 6.84 1wgiA1 PHE 43 HZ -0.15 -0.03 -0.05 -0.04 7.32 7.05 1wgiA1 ASN 44 H -0.05 0.62 0.19 -0.55 8.53 8.74 1wgiA1 ASN 44 HA 0.01 0.14 0.76 -0.75 4.76 4.91 1wgiA1 ASN 44 HB2 -0.07 0.29 0.00 -0.04 2.88 3.07 1wgiA1 ASN 44 HB3 -0.09 -0.03 -0.16 -0.04 2.79 2.47 1wgiA1 ASN 44 HD21 0.06 -0.08 -0.15 -0.04 7.03 6.81 1wgiA1 ASN 44 HD22 -0.01 0.43 -0.17 -0.04 7.74 7.95 1wgiA1 MET 45 H -0.01 0.61 0.26 -0.55 8.47 8.78 1wgiA1 MET 45 HA 0.05 0.30 0.99 -0.75 4.52 5.10 1wgiA1 MET 45 HB2 -0.02 -0.03 -0.26 -0.04 2.15 1.80 1wgiA1 MET 45 HB3 -0.04 -0.05 -0.10 -0.04 2.03 1.80 1wgiA1 MET 45 HG2 -0.18 -0.04 -0.75 -0.04 2.63 1.62 1wgiA1 MET 45 HG3 -0.29 0.09 -0.32 -0.04 2.56 2.01 1wgiA1 MET 45 HE3 -0.25 0.03 -0.42 -0.04 2.10 1.42 1wgiA1 VAL 46 H -0.14 0.73 0.28 -0.55 8.24 8.55 1wgiA1 VAL 46 HA -0.16 0.28 0.90 -0.75 4.13 4.39 1wgiA1 VAL 46 HB -0.15 -0.04 0.12 -0.04 2.12 2.00 1wgiA1 VAL 46 HG13 -0.13 -0.00 -0.17 -0.04 0.97 0.63 1wgiA1 VAL 46 HG23 -0.15 0.04 -0.08 -0.04 0.95 0.73 1wgiA1 VAL 47 H -0.18 0.67 0.16 -0.55 8.24 8.34 1wgiA1 VAL 47 HA -0.18 0.05 0.49 -0.75 4.13 3.73 1wgiA1 VAL 47 HB -0.23 0.01 0.11 -0.04 2.12 1.97 1wgiA1 VAL 47 HG13 -0.14 -0.03 -0.48 -0.04 0.97 0.28 1wgiA1 VAL 47 HG23 -0.19 0.01 -0.17 -0.04 0.95 0.55 1wgiA1 GLU 48 H -0.12 0.61 0.46 -0.55 8.60 9.00 1wgiA1 GLU 48 HA -0.07 0.07 0.87 -0.75 4.29 4.40 1wgiA1 GLU 48 HB2 -0.02 0.06 0.10 -0.04 2.09 2.19 1wgiA1 GLU 48 HB3 -0.04 0.07 -0.21 -0.04 1.99 1.77 1wgiA1 GLU 48 HG2 -0.09 -0.04 -0.16 -0.04 2.34 2.01 1wgiA1 GLU 48 HG3 -0.13 0.01 -0.17 -0.04 2.34 2.02 1wgiA1 ILE 49 H -0.08 0.56 0.26 -0.55 8.25 8.44 1wgiA1 ILE 49 HA -0.11 0.21 0.92 -0.75 4.18 4.44 1wgiA1 ILE 49 HB -0.35 -0.10 0.19 -0.04 1.89 1.59 1wgiA1 ILE 49 HG12 -0.21 0.09 0.02 -0.04 1.49 1.35 1wgiA1 ILE 49 HG13 -0.13 -0.03 -0.26 -0.04 1.21 0.74 1wgiA1 ILE 49 HG23 -0.66 0.02 -0.14 -0.04 0.93 0.11 1wgiA1 ILE 49 HD13 -0.59 -0.01 0.01 -0.04 0.88 0.24 1wgiA1 PRO 50 HA -0.09 -0.09 0.47 -0.51 4.44 4.22 1wgiA1 PRO 50 HB2 -0.00 0.06 -0.04 -0.04 2.28 2.26 1wgiA1 PRO 50 HB3 -0.01 0.36 0.09 -0.04 2.02 2.42 1wgiA1 PRO 50 HG2 0.03 0.00 0.05 -0.04 2.03 2.07 1wgiA1 PRO 50 HG3 0.00 -0.09 -0.22 -0.04 2.03 1.68 1wgiA1 PRO 50 HD2 -0.03 0.07 0.17 -0.04 3.68 3.85 1wgiA1 PRO 50 HD3 -0.03 0.22 0.16 -0.04 3.65 3.96 1wgiA1 ARG 51 H -0.18 -0.06 0.12 -0.55 8.46 7.79 1wgiA1 ARG 51 HA -0.27 0.19 0.24 -0.75 4.34 3.75 1wgiA1 ARG 51 HB2 -0.41 -0.10 -0.19 -0.04 1.90 1.16 1wgiA1 ARG 51 HB3 -0.59 -0.04 -0.04 -0.04 1.80 1.09 1wgiA1 ARG 51 HG2 -2.08 0.05 -0.19 -0.04 1.67 -0.58 1wgiA1 ARG 51 HG3 -0.76 -0.05 -0.37 -0.04 1.67 0.45 1wgiA1 ARG 51 HD2 -0.86 0.08 -0.11 -0.04 3.22 2.29 1wgiA1 ARG 51 HD3 -0.56 -0.04 -0.15 -0.04 3.22 2.43 1wgiA1 TRP 52 H -0.22 0.80 0.34 -0.55 7.97 8.35 1wgiA1 TRP 52 HA -0.18 0.37 0.38 -0.75 4.62 4.43 1wgiA1 TRP 52 HB2 -0.04 0.11 0.02 -0.04 3.23 3.28 1wgiA1 TRP 52 HB3 -0.16 -0.08 0.18 -0.04 3.23 3.13 1wgiA1 TRP 52 HD1 -0.02 0.41 0.10 -0.04 7.22 7.67 1wgiA1 TRP 52 HE1 0.03 -0.04 0.01 -0.04 10.20 10.15 1wgiA1 TRP 52 HE3 0.03 0.02 -0.09 -0.04 7.59 7.51 1wgiA1 TRP 52 HZ2 0.03 -0.01 -0.02 -0.04 7.44 7.40 1wgiA1 TRP 52 HZ3 0.03 -0.03 -0.03 -0.04 7.13 7.06 1wgiA1 TRP 52 HH2 0.03 -0.02 -0.02 -0.04 7.19 7.15 1wgiA1 THR 53 H 0.06 0.24 0.00 -0.55 8.28 8.03 1wgiA1 THR 53 HA 0.05 0.17 0.85 -0.75 4.39 4.70 1wgiA1 THR 53 HB 0.07 -0.21 0.14 -0.04 4.32 4.28 1wgiA1 THR 53 HG23 0.05 0.04 -0.18 -0.04 1.22 1.09 1wgiA1 ASN 54 H 0.17 0.03 0.18 -0.55 8.53 8.37 1wgiA1 ASN 54 HA 0.33 0.22 1.03 -0.75 4.76 5.58 1wgiA1 ASN 54 HB2 0.27 -0.07 0.03 -0.04 2.88 3.07 1wgiA1 ASN 54 HB3 0.32 0.11 0.07 -0.04 2.79 3.25 1wgiA1 ASN 54 HD21 0.17 -0.10 -0.12 -0.04 7.03 6.93 1wgiA1 ASN 54 HD22 0.19 0.60 0.04 -0.04 7.74 8.53 1wgiA1 ALA 55 H 0.22 -0.03 0.13 -0.55 8.40 8.17 1wgiA1 ALA 55 HA -0.23 0.17 0.60 -0.75 4.34 4.12 1wgiA1 ALA 55 HB3 0.00 0.00 0.09 -0.04 1.41 1.47 1wgiA1 LYS 56 H -0.16 0.58 0.29 -0.55 8.42 8.57 1wgiA1 LYS 56 HA 0.01 0.10 0.59 -0.75 4.32 4.26 1wgiA1 LYS 56 HB2 0.10 -0.00 -0.06 -0.04 1.87 1.87 1wgiA1 LYS 56 HB3 -0.03 0.01 0.12 -0.04 1.79 1.85 1wgiA1 LYS 56 HG2 0.04 -0.07 -0.09 -0.04 1.46 1.31 1wgiA1 LYS 56 HG3 0.09 0.05 -0.09 -0.04 1.46 1.47 1wgiA1 LYS 56 HD2 0.18 0.01 -0.10 -0.04 1.69 1.74 1wgiA1 LYS 56 HD3 0.07 -0.02 -0.10 -0.04 1.68 1.59 1wgiA1 LYS 56 HE2 0.16 0.01 -0.09 -0.04 2.99 3.03 1wgiA1 LYS 56 HE3 0.14 0.00 -0.08 -0.04 2.99 3.01 1wgiA1 LEU 57 H -0.07 0.34 0.08 -0.55 8.37 8.17 1wgiA1 LEU 57 HA -0.01 0.13 0.60 -0.75 4.35 4.32 1wgiA1 LEU 57 HB2 -0.03 0.08 -0.10 -0.04 1.64 1.55 1wgiA1 LEU 57 HB3 0.03 -0.02 -0.16 -0.04 1.64 1.45 1wgiA1 LEU 57 HG -0.03 0.05 -0.21 -0.04 1.64 1.41 1wgiA1 LEU 57 HD13 0.07 0.01 -0.00 -0.04 0.93 0.97 1wgiA1 LEU 57 HD23 0.06 -0.02 -0.22 -0.04 0.89 0.67 1wgiA1 GLU 58 H -0.02 0.64 0.25 -0.55 8.60 8.92 1wgiA1 GLU 58 HA -0.03 0.02 0.55 -0.75 4.29 4.07 1wgiA1 GLU 58 HB2 -0.01 0.06 -0.00 -0.04 2.09 2.10 1wgiA1 GLU 58 HB3 0.03 0.07 -0.14 -0.04 1.99 1.91 1wgiA1 GLU 58 HG2 -0.00 -0.05 -0.24 -0.04 2.34 2.01 1wgiA1 GLU 58 HG3 -0.01 0.04 -0.15 -0.04 2.34 2.19 1wgiA1 ILE 59 H -0.09 0.09 0.07 -0.55 8.25 7.77 1wgiA1 ILE 59 HA -0.09 0.14 0.33 -0.75 4.18 3.81 1wgiA1 ILE 59 HB -0.18 -0.05 0.07 -0.04 1.89 1.68 1wgiA1 ILE 59 HG12 -0.11 0.08 -0.06 -0.04 1.49 1.36 1wgiA1 ILE 59 HG13 -0.12 -0.10 -0.04 -0.04 1.21 0.91 1wgiA1 ILE 59 HG23 -0.13 0.07 -0.19 -0.04 0.93 0.65 1wgiA1 ILE 59 HD13 -0.17 -0.01 -0.14 -0.04 0.88 0.53 1wgiA1 THR 60 H -0.06 0.70 0.15 -0.55 8.28 8.52 1wgiA1 THR 60 HA -0.01 0.09 0.84 -0.75 4.39 4.56 1wgiA1 THR 60 HB -0.02 0.08 0.04 -0.04 4.32 4.38 1wgiA1 THR 60 HG23 -0.03 0.13 0.03 -0.04 1.22 1.31 1wgiA1 LYS 61 H 0.04 0.20 0.14 -0.55 8.42 8.25 1wgiA1 LYS 61 HA 0.19 0.13 0.61 -0.75 4.32 4.50 1wgiA1 LYS 61 HB2 0.11 0.02 0.12 -0.04 1.87 2.08 1wgiA1 LYS 61 HB3 0.19 -0.03 0.08 -0.04 1.79 1.99 1wgiA1 LYS 61 HG2 0.09 -0.03 0.01 -0.04 1.46 1.50 1wgiA1 LYS 61 HG3 0.02 0.05 0.06 -0.04 1.46 1.55 1wgiA1 LYS 61 HD2 0.30 -0.06 0.03 -0.04 1.69 1.92 1wgiA1 LYS 61 HD3 0.18 0.01 0.13 -0.04 1.68 1.96 1wgiA1 LYS 61 HE2 0.15 -0.08 0.05 -0.04 2.99 3.07 1wgiA1 LYS 61 HE3 0.25 0.15 0.13 -0.04 2.99 3.49 1wgiA1 GLU 62 H 0.06 0.07 -0.08 -0.55 8.60 8.10 1wgiA1 GLU 62 HA 0.06 0.20 0.63 -0.75 4.29 4.42 1wgiA1 GLU 62 HB2 0.04 -0.01 0.07 -0.04 2.09 2.14 1wgiA1 GLU 62 HB3 0.04 0.02 0.20 -0.04 1.99 2.22 1wgiA1 GLU 62 HG2 0.04 0.01 0.02 -0.04 2.34 2.37 1wgiA1 GLU 62 HG3 0.06 0.09 -0.11 -0.04 2.34 2.34 1wgiA1 GLU 63 H 0.07 0.35 -0.48 -0.55 8.60 7.99 1wgiA1 GLU 63 HA 0.05 0.16 0.85 -0.75 4.29 4.60 1wgiA1 GLU 63 HB2 0.03 0.02 -0.07 -0.04 2.09 2.03 1wgiA1 GLU 63 HB3 0.05 0.06 -0.01 -0.04 1.99 2.05 1wgiA1 GLU 63 HG2 0.03 0.11 -0.00 -0.04 2.34 2.44 1wgiA1 GLU 63 HG3 0.02 -0.12 -0.38 -0.04 2.34 1.83 1wgiA1 THR 64 H 0.07 0.17 0.13 -0.55 8.28 8.09 1wgiA1 THR 64 HA 0.08 -0.01 0.38 -0.75 4.39 4.08 1wgiA1 THR 64 HB 0.06 0.07 0.07 -0.04 4.32 4.48 1wgiA1 THR 64 HG23 0.04 0.01 -0.12 -0.04 1.22 1.10 1wgiA1 LEU 65 H 0.11 0.16 0.15 -0.55 8.37 8.24 1wgiA1 LEU 65 HA 0.12 -0.07 0.25 -0.75 4.35 3.89 1wgiA1 LEU 65 HB2 0.23 0.27 0.04 -0.04 1.64 2.13 1wgiA1 LEU 65 HB3 0.19 0.09 -0.01 -0.04 1.64 1.87 1wgiA1 LEU 65 HG 0.05 -0.00 -0.37 -0.04 1.64 1.27 1wgiA1 LEU 65 HD13 0.01 -0.00 -0.39 -0.04 0.93 0.51 1wgiA1 LEU 65 HD23 0.07 -0.05 -0.20 -0.04 0.89 0.66 1wgiA1 ASN 66 H 0.10 0.31 -0.40 -0.55 8.53 7.99 1wgiA1 ASN 66 HA 0.04 0.24 0.36 -0.75 4.76 4.65 1wgiA1 ASN 66 HB2 0.05 -0.33 0.14 -0.04 2.88 2.71 1wgiA1 ASN 66 HB3 0.06 0.10 0.11 -0.04 2.79 3.02 1wgiA1 ASN 66 HD21 0.20 0.19 0.22 -0.04 7.03 7.60 1wgiA1 ASN 66 HD22 0.15 0.19 0.31 -0.04 7.74 8.34 1wgiA1 PRO 67 HA -0.24 0.10 0.64 -0.51 4.44 4.43 1wgiA1 PRO 67 HB2 -0.70 0.01 -0.06 -0.04 2.28 1.50 1wgiA1 PRO 67 HB3 -1.50 0.01 -0.06 -0.04 2.02 0.42 1wgiA1 PRO 67 HG2 -0.21 -0.02 -0.09 -0.04 2.03 1.67 1wgiA1 PRO 67 HG3 -0.27 0.05 -0.07 -0.04 2.03 1.70 1wgiA1 PRO 67 HD2 -0.02 0.00 -0.04 -0.04 3.68 3.59 1wgiA1 PRO 67 HD3 0.06 0.30 -0.24 -0.04 3.65 3.73 1wgiA1 ILE 68 H -0.23 0.58 0.36 -0.55 8.25 8.41 1wgiA1 ILE 68 HA -0.10 0.17 0.55 -0.75 4.18 4.04 1wgiA1 ILE 68 HB -0.13 -0.04 0.13 -0.04 1.89 1.80 1wgiA1 ILE 68 HG12 -0.09 -0.05 -0.15 -0.04 1.49 1.15 1wgiA1 ILE 68 HG13 -0.11 0.04 0.04 -0.04 1.21 1.13 1wgiA1 ILE 68 HG23 -0.03 -0.02 -0.25 -0.04 0.93 0.59 1wgiA1 ILE 68 HD13 -0.08 -0.00 -0.05 -0.04 0.88 0.72 1wgiA1 ILE 69 H -0.06 0.68 0.34 -0.55 8.25 8.66 1wgiA1 ILE 69 HA -0.04 0.17 0.69 -0.75 4.18 4.25 1wgiA1 ILE 69 HB -0.02 0.09 0.11 -0.04 1.89 2.03 1wgiA1 ILE 69 HG12 -0.04 0.00 -0.04 -0.04 1.49 1.36 1wgiA1 ILE 69 HG13 -0.02 -0.02 -0.43 -0.04 1.21 0.70 1wgiA1 ILE 69 HG23 -0.13 0.01 -0.26 -0.04 0.93 0.52 1wgiA1 ILE 69 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 1wgiA1 GLN 70 H 0.08 0.23 0.12 -0.55 8.47 8.35 1wgiA1 GLN 70 HA -0.01 0.09 0.60 -0.75 4.36 4.28 1wgiA1 GLN 70 HB2 0.01 -0.11 0.03 -0.04 2.15 2.03 1wgiA1 GLN 70 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 1wgiA1 GLN 70 HG2 -0.18 0.20 -0.02 -0.04 2.40 2.36 1wgiA1 GLN 70 HG3 -0.17 0.04 -0.11 -0.04 2.39 2.12 1wgiA1 GLN 70 HE21 -1.61 -0.09 -0.13 -0.04 6.97 5.10 1wgiA1 GLN 70 HE22 -0.85 0.52 0.03 -0.04 7.69 7.35 1wgiA1 ASP 71 H -0.04 0.69 0.41 -0.55 8.40 8.92 1wgiA1 ASP 71 HA -0.01 0.01 0.41 -0.75 4.63 4.29 1wgiA1 ASP 71 HB2 0.00 0.05 0.13 -0.04 2.71 2.84 1wgiA1 ASP 71 HB3 -0.02 -0.06 0.09 -0.04 2.70 2.68 1wgiA1 THR 72 H -0.01 0.21 0.24 -0.55 8.28 8.17 1wgiA1 THR 72 HA -0.02 0.26 0.81 -0.75 4.39 4.68 1wgiA1 THR 72 HB 0.00 -0.12 -0.22 -0.04 4.32 3.94 1wgiA1 THR 72 HG23 -0.00 0.04 -0.31 -0.04 1.22 0.91 1wgiA1 LYS 73 H 0.01 0.77 0.09 -0.55 8.42 8.74 1wgiA1 LYS 73 HA 0.01 0.08 0.76 -0.75 4.32 4.40 1wgiA1 LYS 74 H 0.01 0.18 0.11 -0.55 8.42 8.16 1wgiA1 LYS 74 HA 0.01 0.04 0.33 -0.75 4.32 3.95 1wgiA1 GLY 75 H 0.01 0.06 -0.11 -0.55 8.43 7.84 1wgiA1 GLY 75 HA2 0.02 0.01 0.24 -0.51 4.01 3.77 1wgiA1 GLY 75 HA3 0.02 0.10 0.41 -0.51 4.01 4.02 1wgiA1 LYS 76 H 0.02 0.18 -0.89 -0.55 8.42 7.18 1wgiA1 LYS 76 HA 0.04 0.14 0.90 -0.75 4.32 4.64 1wgiA1 LYS 76 HB2 0.04 0.15 0.04 -0.04 1.87 2.06 1wgiA1 LYS 76 HB3 0.06 -0.01 0.05 -0.04 1.79 1.85 1wgiA1 LYS 76 HG2 0.03 0.21 -0.07 -0.04 1.46 1.59 1wgiA1 LYS 76 HG3 0.04 -0.05 0.00 -0.04 1.46 1.41 1wgiA1 LYS 76 HD2 0.04 -0.06 -0.00 -0.04 1.69 1.63 1wgiA1 LYS 76 HD3 0.03 0.09 -0.70 -0.04 1.68 1.06 1wgiA1 LYS 76 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 1wgiA1 LYS 76 HE3 0.02 0.06 -0.02 -0.04 2.99 3.01 1wgiA1 LEU 77 H 0.05 0.08 0.12 -0.55 8.37 8.08 1wgiA1 LEU 77 HA -0.05 0.16 0.44 -0.75 4.35 4.14 1wgiA1 LEU 77 HB2 0.14 -0.05 0.06 -0.04 1.64 1.75 1wgiA1 LEU 77 HB3 -0.22 0.04 -0.09 -0.04 1.64 1.33 1wgiA1 LEU 77 HG 0.04 -0.05 0.00 -0.04 1.64 1.59 1wgiA1 LEU 77 HD13 0.09 -0.05 -0.20 -0.04 0.93 0.72 1wgiA1 LEU 77 HD23 -0.03 -0.00 -0.26 -0.04 0.89 0.56 1wgiA1 ARG 78 H -0.18 0.54 0.23 -0.55 8.46 8.49 1wgiA1 ARG 78 HA -0.02 0.15 0.81 -0.75 4.34 4.53 1wgiA1 ARG 78 HB2 -0.03 -0.04 -0.27 -0.04 1.90 1.52 1wgiA1 ARG 78 HB3 -0.08 0.09 -0.05 -0.04 1.80 1.71 1wgiA1 ARG 78 HG2 0.00 -0.03 -0.15 -0.04 1.67 1.45 1wgiA1 ARG 78 HG3 -0.00 -0.03 -0.42 -0.04 1.67 1.17 1wgiA1 ARG 78 HD2 0.03 0.07 -0.01 -0.04 3.22 3.26 1wgiA1 ARG 78 HD3 0.00 -0.01 -0.08 -0.04 3.22 3.09 1wgiA1 PHE 79 H 0.14 0.30 0.16 -0.55 8.34 8.39 1wgiA1 PHE 79 HA 0.09 0.15 0.86 -0.75 4.62 4.97 1wgiA1 PHE 79 HB2 0.05 -0.02 -0.05 -0.04 3.15 3.09 1wgiA1 PHE 79 HB3 0.07 0.13 -0.12 -0.04 3.06 3.11 1wgiA1 PHE 79 HD2 0.05 0.01 -0.31 -0.04 7.28 6.99 1wgiA1 PHE 79 HE2 0.02 -0.03 -0.08 -0.04 7.38 7.24 1wgiA1 PHE 79 HZ 0.00 0.04 -0.04 -0.04 7.32 7.28 1wgiA1 VAL 80 H 0.29 0.57 0.26 -0.55 8.24 8.80 1wgiA1 VAL 80 HA 0.06 0.09 0.73 -0.75 4.13 4.27 1wgiA1 VAL 80 HB 0.17 -0.05 0.05 -0.04 2.12 2.25 1wgiA1 VAL 80 HG13 0.13 0.01 -0.06 -0.04 0.97 1.01 1wgiA1 VAL 80 HG23 -0.10 0.05 0.02 -0.04 0.95 0.88 1wgiA1 ARG 81 H -0.04 0.14 0.12 -0.55 8.46 8.13 1wgiA1 ARG 81 HA 0.14 0.16 0.62 -0.75 4.34 4.51 1wgiA1 ARG 81 HB2 -0.21 -0.02 -0.02 -0.04 1.90 1.61 1wgiA1 ARG 81 HB3 0.16 0.07 0.05 -0.04 1.80 2.04 1wgiA1 ARG 81 HG2 -0.12 -0.01 -0.03 -0.04 1.67 1.48 1wgiA1 ARG 81 HG3 -0.26 0.01 -0.07 -0.04 1.67 1.32 1wgiA1 ARG 81 HD2 0.11 -0.01 -0.39 -0.04 3.22 2.90 1wgiA1 ARG 81 HD3 0.07 -0.01 -0.13 -0.04 3.22 3.12 1wgiA1 ASN 82 H 0.28 0.36 0.18 -0.55 8.53 8.79 1wgiA1 ASN 82 HA 0.28 -0.01 0.70 -0.75 4.76 4.98 1wgiA1 ASN 82 HB2 0.25 0.25 0.22 -0.04 2.88 3.56 1wgiA1 ASN 82 HB3 0.22 0.09 0.10 -0.04 2.79 3.16 1wgiA1 ASN 82 HD21 0.11 -0.10 0.02 -0.04 7.03 7.02 1wgiA1 ASN 82 HD22 0.04 0.27 -0.06 -0.04 7.74 7.95 1wgiA1 CYS 83 H 0.29 0.22 0.11 -0.55 8.50 8.57 1wgiA1 CYS 83 HA 0.16 0.14 0.97 -0.75 4.58 5.10 1wgiA1 CYS 83 HB2 -0.00 -0.03 0.10 -0.04 2.97 2.99 1wgiA1 CYS 83 HB3 0.00 0.03 -0.02 -0.04 2.97 2.95 1wgiA1 PHE 84 H -0.29 0.65 0.25 -0.55 8.34 8.40 1wgiA1 PHE 84 HA -0.89 0.01 0.33 -0.75 4.62 3.32 1wgiA1 PHE 84 HB2 -2.25 0.02 -0.01 -0.04 3.15 0.87 1wgiA1 PHE 84 HB3 -1.02 -0.05 0.13 -0.04 3.06 2.07 1wgiA1 PHE 84 HD2 -1.75 0.01 -0.13 -0.04 7.28 5.36 1wgiA1 PHE 84 HE2 -0.36 -0.01 -0.05 -0.04 7.38 6.92 1wgiA1 PHE 84 HZ -0.14 -0.02 -0.03 -0.04 7.32 7.10 1wgiA1 PRO 85 HA -1.58 0.01 0.29 -0.51 4.44 2.65 1wgiA1 PRO 85 HB2 -0.54 0.01 0.15 -0.04 2.28 1.87 1wgiA1 PRO 85 HB3 -1.47 -0.02 0.08 -0.04 2.02 0.57 1wgiA1 PRO 85 HG2 -0.82 0.04 -0.07 -0.04 2.03 1.14 1wgiA1 PRO 85 HG3 -0.45 -0.02 0.05 -0.04 2.03 1.57 1wgiA1 PRO 85 HD2 -0.65 0.12 0.40 -0.04 3.68 3.51 1wgiA1 PRO 85 HD3 -0.58 0.04 0.07 -0.04 3.65 3.14 1wgiA1 HIS 86 H -0.12 0.78 0.23 -0.55 8.41 8.75 1wgiA1 HIS 86 HA 0.25 0.13 0.76 -0.75 4.63 5.01 1wgiA1 HIS 86 HB2 0.37 0.03 0.04 -0.04 3.26 3.67 1wgiA1 HIS 86 HB3 0.32 -0.01 -0.01 -0.04 3.20 3.46 1wgiA1 HIS 86 HD2 0.13 0.09 -0.08 -0.04 6.97 7.06 1wgiA1 HIS 86 HE1 0.05 -0.07 -0.03 -0.04 7.75 7.65 1wgiA1 HIS 87 H 0.46 0.19 0.01 -0.55 8.41 8.53 1wgiA1 HIS 87 HA 0.10 0.13 0.81 -0.75 4.63 4.91 1wgiA1 HIS 87 HB2 -0.15 0.01 -0.09 -0.04 3.26 3.00 1wgiA1 HIS 87 HB3 -0.04 -0.03 0.12 -0.04 3.20 3.21 1wgiA1 HIS 87 HD2 -0.07 0.01 -0.05 -0.04 6.97 6.82 1wgiA1 HIS 87 HE1 -0.06 -0.04 0.00 -0.04 7.75 7.61 1wgiA1 GLY 88 H 0.26 0.12 -0.08 -0.55 8.43 8.19 1wgiA1 GLY 88 HA2 0.21 0.08 0.11 -0.51 4.01 3.90 1wgiA1 GLY 88 HA3 0.10 0.08 0.11 -0.51 4.01 3.78 1wgiA1 TYR 89 H 0.31 0.45 0.29 -0.55 8.29 8.79 1wgiA1 TYR 89 HA -0.48 0.05 0.58 -0.75 4.56 3.96 1wgiA1 TYR 89 HB2 -0.15 0.04 0.17 -0.04 3.06 3.08 1wgiA1 TYR 89 HB3 -0.34 -0.02 0.02 -0.04 2.98 2.60 1wgiA1 TYR 89 HD2 -0.26 0.11 0.02 -0.04 7.15 6.98 1wgiA1 TYR 89 HE2 -0.29 0.00 -0.11 -0.04 6.85 6.41 1wgiA1 ILE 90 H -1.14 0.13 0.12 -0.55 8.25 6.81 1wgiA1 ILE 90 HA -0.38 0.22 0.71 -0.75 4.18 3.97 1wgiA1 ILE 90 HB -0.39 0.00 0.14 -0.04 1.89 1.60 1wgiA1 ILE 90 HG12 -1.43 -0.01 0.03 -0.04 1.49 0.05 1wgiA1 ILE 90 HG13 -1.75 -0.01 -0.19 -0.04 1.21 -0.78 1wgiA1 ILE 90 HG23 -0.20 0.03 -0.08 -0.04 0.93 0.65 1wgiA1 ILE 90 HD13 -0.48 -0.00 -0.13 -0.04 0.88 0.23 1wgiA1 HIS 91 H -0.31 0.20 -0.25 -0.55 8.41 7.50 1wgiA1 HIS 91 HA -0.28 0.25 0.78 -0.75 4.63 4.63 1wgiA1 HIS 91 HB2 -0.11 -0.01 -0.27 -0.04 3.26 2.84 1wgiA1 HIS 91 HB3 -0.16 0.05 -0.09 -0.04 3.20 2.95 1wgiA1 HIS 91 HD2 -0.16 0.03 -0.15 -0.04 6.97 6.64 1wgiA1 HIS 91 HE1 -0.24 0.01 -0.07 -0.04 7.75 7.42 1wgiA1 ASN 92 H -0.10 0.49 0.23 -0.55 8.53 8.61 1wgiA1 ASN 92 HA -0.13 0.08 0.71 -0.75 4.76 4.68 1wgiA1 ASN 92 HB2 -0.13 0.01 0.24 -0.04 2.88 2.96 1wgiA1 ASN 92 HB3 -0.13 -0.02 0.03 -0.04 2.79 2.63 1wgiA1 ASN 92 HD21 -0.12 0.52 0.17 -0.04 7.03 7.56 1wgiA1 ASN 92 HD22 -0.11 -0.12 0.02 -0.04 7.74 7.49 1wgiA1 TYR 93 H -0.04 0.81 0.30 -0.55 8.29 8.81 1wgiA1 TYR 93 HA -0.16 0.25 1.01 -0.75 4.56 4.91 1wgiA1 TYR 93 HB2 -0.12 0.02 -0.02 -0.04 3.06 2.89 1wgiA1 TYR 93 HB3 -0.32 -0.04 0.17 -0.04 2.98 2.74 1wgiA1 TYR 93 HD2 -0.06 -0.06 -0.10 -0.04 7.15 6.89 1wgiA1 TYR 93 HE2 0.08 -0.01 -0.07 -0.04 6.85 6.81 1wgiA1 GLY 94 H -0.75 0.56 0.31 -0.55 8.43 8.01 1wgiA1 GLY 94 HA2 -0.25 0.01 0.62 -0.51 4.01 3.88 1wgiA1 GLY 94 HA3 -0.29 0.15 0.48 -0.51 4.01 3.84 1wgiA1 ALA 95 H -0.28 0.66 0.32 -0.55 8.40 8.55 1wgiA1 ALA 95 HA -0.43 0.15 0.88 -0.75 4.34 4.19 1wgiA1 ALA 95 HB3 -0.22 0.01 -0.18 -0.04 1.41 0.98 1wgiA1 PHE 96 H -0.21 0.48 0.16 -0.55 8.34 8.21 1wgiA1 PHE 96 HA -0.22 0.22 0.89 -0.75 4.62 4.77 1wgiA1 PHE 96 HB2 -0.24 -0.12 0.14 -0.04 3.15 2.90 1wgiA1 PHE 96 HB3 -0.27 0.15 0.01 -0.04 3.06 2.91 1wgiA1 PHE 96 HD2 -0.31 0.16 -0.00 -0.04 7.28 7.09 1wgiA1 PHE 96 HE2 -0.37 -0.07 -0.25 -0.04 7.38 6.65 1wgiA1 PHE 96 HZ -0.41 -0.08 -0.26 -0.04 7.32 6.53 1wgiA1 PRO 97 HA -0.08 0.03 0.57 -0.51 4.44 4.45 1wgiA1 PRO 97 HB2 -0.14 0.08 -0.02 -0.04 2.28 2.16 1wgiA1 PRO 97 HB3 -0.11 0.12 0.10 -0.04 2.02 2.09 1wgiA1 PRO 97 HG2 -0.16 0.03 -0.27 -0.04 2.03 1.59 1wgiA1 PRO 97 HG3 -0.12 -0.04 -0.20 -0.04 2.03 1.63 1wgiA1 PRO 97 HD2 0.02 0.26 0.30 -0.04 3.68 4.22 1wgiA1 PRO 97 HD3 -0.04 0.01 0.13 -0.04 3.65 3.70 1wgiA1 GLN 98 H -0.21 0.65 0.34 -0.55 8.47 8.70 1wgiA1 GLN 98 HA -2.06 0.01 0.39 -0.75 4.36 1.94 1wgiA1 GLN 98 HB2 -0.54 0.09 -0.12 -0.04 2.15 1.54 1wgiA1 GLN 98 HB3 -1.07 -0.10 0.24 -0.04 2.02 1.04 1wgiA1 GLN 98 HG2 -1.48 0.02 0.09 -0.04 2.40 0.99 1wgiA1 GLN 98 HG3 -0.47 0.13 -0.18 -0.04 2.39 1.83 1wgiA1 GLN 98 HE21 0.10 -0.13 -0.15 -0.04 6.97 6.75 1wgiA1 GLN 98 HE22 0.05 0.56 -0.04 -0.04 7.69 8.21 1wgiA1 THR 99 H 0.05 0.28 -0.04 -0.55 8.28 8.03 1wgiA1 THR 99 HA 0.31 0.22 0.53 -0.75 4.39 4.70 1wgiA1 THR 99 HB 0.14 -0.13 0.00 -0.04 4.32 4.29 1wgiA1 THR 99 HG23 -0.02 0.06 -0.21 -0.04 1.22 1.01 1wgiA1 TRP 100 H 0.40 0.38 0.13 -0.55 7.97 8.34 1wgiA1 TRP 100 HA 0.23 0.12 0.24 -0.75 4.62 4.45 1wgiA1 TRP 100 HB2 0.58 0.13 -0.33 -0.04 3.23 3.57 1wgiA1 TRP 100 HB3 0.33 -0.06 -0.22 -0.04 3.23 3.24 1wgiA1 TRP 100 HD1 0.27 -0.01 -0.36 -0.04 7.22 7.07 1wgiA1 TRP 100 HE1 0.16 0.15 -0.21 -0.04 10.20 10.26 1wgiA1 TRP 100 HE3 0.13 0.02 -0.33 -0.04 7.59 7.38 1wgiA1 TRP 100 HZ2 0.09 0.07 -0.07 -0.04 7.44 7.48 1wgiA1 TRP 100 HZ3 0.04 -0.02 -0.09 -0.04 7.13 7.02 1wgiA1 TRP 100 HH2 0.05 0.07 -0.04 -0.04 7.19 7.23 1wgiA1 GLU 101 H -0.07 0.44 0.03 -0.55 8.60 8.46 1wgiA1 GLU 101 HA -0.11 0.13 0.87 -0.75 4.29 4.43 1wgiA1 GLU 101 HB2 -0.10 -0.12 0.28 -0.04 2.09 2.11 1wgiA1 GLU 101 HB3 -0.07 -0.07 0.20 -0.04 1.99 2.01 1wgiA1 GLU 101 HG2 0.10 -0.00 0.00 -0.04 2.34 2.40 1wgiA1 GLU 101 HG3 0.06 0.24 -0.04 -0.04 2.34 2.57 1wgiA1 ASP 102 H -0.41 0.24 0.04 -0.55 8.40 7.71 1wgiA1 ASP 102 HA -1.78 0.14 0.32 -0.75 4.63 2.55 1wgiA1 ASP 102 HB2 -0.28 0.06 0.10 -0.04 2.71 2.55 1wgiA1 ASP 102 HB3 -0.20 -0.02 0.10 -0.04 2.70 2.53 1wgiA1 PRO 103 HA -0.12 0.19 0.58 -0.51 4.44 4.58 1wgiA1 PRO 103 HB2 -0.00 0.03 0.05 -0.04 2.28 2.32 1wgiA1 PRO 103 HB3 -0.04 0.10 0.04 -0.04 2.02 2.08 1wgiA1 PRO 103 HG2 0.05 0.00 0.01 -0.04 2.03 2.05 1wgiA1 PRO 103 HG3 0.17 0.09 0.03 -0.04 2.03 2.28 1wgiA1 PRO 103 HD2 -0.76 0.05 0.20 -0.04 3.68 3.12 1wgiA1 PRO 103 HD3 -0.56 0.22 0.21 -0.04 3.65 3.48 1wgiA1 ASN 104 H -0.11 0.06 -0.33 -0.55 8.53 7.60 1wgiA1 ASN 104 HA -0.00 0.21 0.71 -0.75 4.76 4.93 1wgiA1 ASN 104 HB2 0.02 -0.03 0.05 -0.04 2.88 2.88 1wgiA1 ASN 104 HB3 0.03 0.02 0.16 -0.04 2.79 2.95 1wgiA1 ASN 104 HD21 0.20 0.21 0.05 -0.04 7.03 7.45 1wgiA1 ASN 104 HD22 0.12 -0.05 0.01 -0.04 7.74 7.78 1wgiA1 VAL 105 H -0.06 0.27 -0.46 -0.55 8.24 7.45 1wgiA1 VAL 105 HA -0.00 0.14 0.77 -0.75 4.13 4.28 1wgiA1 VAL 105 HB -0.05 0.03 -0.02 -0.04 2.12 2.04 1wgiA1 VAL 105 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.70 1wgiA1 VAL 105 HG23 -0.00 -0.02 -0.22 -0.04 0.95 0.67 1wgiA1 SER 106 H 0.01 0.18 0.06 -0.55 8.46 8.17 1wgiA1 SER 106 HA 0.02 0.30 0.53 -0.75 4.49 4.59 1wgiA1 SER 106 HB2 0.00 -0.05 -0.06 -0.04 3.95 3.81 1wgiA1 SER 106 HB3 0.01 0.05 -0.37 -0.04 3.93 3.57 1wgiA1 HIS 107 H 0.14 0.53 0.18 -0.55 8.41 8.71 1wgiA1 HIS 107 HA 0.09 0.16 0.58 -0.75 4.63 4.72 1wgiA1 HIS 107 HB2 0.23 0.09 0.07 -0.04 3.26 3.61 1wgiA1 HIS 107 HB3 0.12 -0.09 0.10 -0.04 3.20 3.28 1wgiA1 HIS 107 HD2 0.26 -0.24 -0.13 -0.04 6.97 6.81 1wgiA1 HIS 107 HE1 0.12 0.04 0.00 -0.04 7.75 7.87 1wgiA1 PRO 108 HA -0.08 0.16 0.46 -0.51 4.44 4.46 1wgiA1 PRO 108 HB2 -0.23 -0.06 0.12 -0.04 2.28 2.07 1wgiA1 PRO 108 HB3 -0.09 0.07 0.07 -0.04 2.02 2.03 1wgiA1 PRO 108 HG2 -0.13 0.04 0.09 -0.04 2.03 1.99 1wgiA1 PRO 108 HG3 -0.09 0.11 0.08 -0.04 2.03 2.09 1wgiA1 PRO 108 HD2 -0.74 0.04 0.23 -0.04 3.68 3.16 1wgiA1 PRO 108 HD3 -0.12 0.28 0.28 -0.04 3.65 4.05 1wgiA1 GLU 109 H -0.41 0.11 -0.03 -0.55 8.60 7.72 1wgiA1 GLU 109 HA 0.12 0.20 0.54 -0.75 4.29 4.40 1wgiA1 GLU 109 HB2 0.81 -0.04 0.05 -0.04 2.09 2.87 1wgiA1 GLU 109 HB3 0.61 0.01 0.00 -0.04 1.99 2.57 1wgiA1 GLU 109 HG2 0.29 0.04 0.04 -0.04 2.34 2.67 1wgiA1 GLU 109 HG3 0.20 -0.01 -0.02 -0.04 2.34 2.47 1wgiA1 THR 110 H 0.32 0.03 -0.40 -0.55 8.28 7.69 1wgiA1 THR 110 HA -0.15 0.21 0.91 -0.75 4.39 4.60 1wgiA1 THR 110 HB -0.28 0.04 0.01 -0.04 4.32 4.05 1wgiA1 THR 110 HG23 -0.33 -0.02 -0.16 -0.04 1.22 0.66 1wgiA1 LYS 111 H 0.04 0.18 -0.17 -0.55 8.42 7.92 1wgiA1 LYS 111 HA -0.00 0.16 0.26 -0.75 4.32 3.98 1wgiA1 ALA 112 H -0.02 -0.03 -0.30 -0.55 8.40 7.49 1wgiA1 ALA 112 HA -0.04 0.23 0.96 -0.75 4.34 4.73 1wgiA1 ALA 112 HB3 -0.10 0.09 -0.20 -0.04 1.41 1.16 1wgiA1 VAL 113 H -0.04 0.28 0.23 -0.55 8.24 8.16 1wgiA1 VAL 113 HA -0.02 0.32 0.69 -0.75 4.13 4.36 1wgiA1 VAL 113 HB -0.04 -0.01 0.15 -0.04 2.12 2.18 1wgiA1 VAL 113 HG13 -0.02 -0.03 -0.04 -0.04 0.97 0.84 1wgiA1 VAL 113 HG23 -0.04 0.10 0.00 -0.04 0.95 0.97 1wgiA1 GLY 114 H -0.08 0.36 0.31 -0.55 8.43 8.47 1wgiA1 GLY 114 HA2 -0.05 0.04 0.56 -0.51 4.01 4.05 1wgiA1 GLY 114 HA3 -0.12 -0.03 0.04 -0.51 4.01 3.40 1wgiA1 ASP 115 H -0.06 0.10 0.18 -0.55 8.40 8.07 1wgiA1 ASP 115 HA -0.04 0.26 0.75 -0.75 4.63 4.85 1wgiA1 ASP 115 HB2 -0.01 0.02 0.12 -0.04 2.71 2.81 1wgiA1 ASP 115 HB3 -0.05 0.03 -0.06 -0.04 2.70 2.58 1wgiA1 ASN 116 H -0.17 0.32 -0.16 -0.55 8.53 7.97 1wgiA1 ASN 116 HA -0.12 0.06 0.28 -0.75 4.76 4.23 1wgiA1 ASN 116 HB2 0.08 -0.03 -0.20 -0.04 2.88 2.68 1wgiA1 ASN 116 HB3 0.13 0.22 0.03 -0.04 2.79 3.13 1wgiA1 ASN 116 HD21 0.24 0.01 0.04 -0.04 7.03 7.28 1wgiA1 ASN 116 HD22 0.16 0.02 0.04 -0.04 7.74 7.93 1wgiA1 ASP 117 H 0.05 0.08 0.05 -0.55 8.40 8.03 1wgiA1 ASP 117 HA 0.24 0.18 0.73 -0.75 4.63 5.02 1wgiA1 ASP 117 HB2 0.05 -0.06 -0.21 -0.04 2.71 2.45 1wgiA1 ASP 117 HB3 0.01 0.15 -0.05 -0.04 2.70 2.77 1wgiA1 PRO 118 HA 0.12 0.10 0.09 -0.51 4.44 4.25 1wgiA1 PRO 118 HB2 -0.19 -0.05 -0.05 -0.04 2.28 1.95 1wgiA1 PRO 118 HB3 -0.14 0.27 0.10 -0.04 2.02 2.21 1wgiA1 PRO 118 HG2 -0.72 0.00 0.04 -0.04 2.03 1.32 1wgiA1 PRO 118 HG3 -0.91 0.13 0.13 -0.04 2.03 1.34 1wgiA1 PRO 118 HD2 -0.22 0.12 0.18 -0.04 3.68 3.72 1wgiA1 PRO 118 HD3 -0.27 0.13 0.16 -0.04 3.65 3.63 1wgiA1 ILE 119 H 0.04 0.10 0.05 -0.55 8.25 7.88 1wgiA1 ILE 119 HA 0.00 0.08 0.55 -0.75 4.18 4.06 1wgiA1 ILE 119 HB 0.03 -0.04 0.07 -0.04 1.89 1.91 1wgiA1 ILE 119 HG12 -0.06 0.13 -0.12 -0.04 1.49 1.40 1wgiA1 ILE 119 HG13 0.08 -0.01 0.04 -0.04 1.21 1.28 1wgiA1 ILE 119 HG23 0.02 0.01 -0.05 -0.04 0.93 0.87 1wgiA1 ILE 119 HD13 -0.14 -0.02 -0.12 -0.04 0.88 0.56 1wgiA1 ASP 120 H -0.08 0.18 0.21 -0.55 8.40 8.16 1wgiA1 ASP 120 HA -0.36 0.25 0.74 -0.75 4.63 4.50 1wgiA1 ASP 120 HB2 -0.13 0.17 0.23 -0.04 2.71 2.94 1wgiA1 ASP 120 HB3 -0.32 -0.02 0.01 -0.04 2.70 2.32 1wgiA1 VAL 121 H -0.63 0.74 0.26 -0.55 8.24 8.06 1wgiA1 VAL 121 HA -0.46 0.14 0.96 -0.75 4.13 4.02 1wgiA1 VAL 121 HB -0.61 -0.05 -0.30 -0.04 2.12 1.12 1wgiA1 VAL 121 HG13 -0.51 -0.02 -0.39 -0.04 0.97 0.02 1wgiA1 VAL 121 HG23 -1.42 0.03 -0.40 -0.04 0.95 -0.88 1wgiA1 LEU 122 H -0.31 0.84 0.25 -0.55 8.37 8.61 1wgiA1 LEU 122 HA -0.24 0.21 0.84 -0.75 4.35 4.40 1wgiA1 LEU 122 HB2 -0.32 -0.08 0.17 -0.04 1.64 1.38 1wgiA1 LEU 122 HB3 -0.70 0.01 -0.04 -0.04 1.64 0.87 1wgiA1 LEU 122 HG -0.23 0.00 -0.21 -0.04 1.64 1.16 1wgiA1 LEU 122 HD13 -0.29 -0.01 -0.14 -0.04 0.93 0.45 1wgiA1 LEU 122 HD23 0.04 0.03 -0.21 -0.04 0.89 0.71 1wgiA1 GLU 123 H -0.17 0.74 0.17 -0.55 8.60 8.79 1wgiA1 GLU 123 HA -0.15 0.21 0.74 -0.75 4.29 4.34 1wgiA1 GLU 123 HB2 -0.17 0.03 -0.14 -0.04 2.09 1.77 1wgiA1 GLU 123 HB3 -0.13 0.01 0.13 -0.04 1.99 1.96 1wgiA1 GLU 123 HG2 -0.10 -0.03 -0.23 -0.04 2.34 1.94 1wgiA1 GLU 123 HG3 -0.10 0.03 -0.20 -0.04 2.34 2.03 1wgiA1 ILE 124 H -0.15 0.55 0.31 -0.55 8.25 8.41 1wgiA1 ILE 124 HA -0.11 0.24 0.83 -0.75 4.18 4.38 1wgiA1 ILE 124 HB -0.40 0.03 0.14 -0.04 1.89 1.62 1wgiA1 ILE 124 HG12 -0.23 0.22 0.06 -0.04 1.49 1.50 1wgiA1 ILE 124 HG13 -0.41 -0.04 -0.20 -0.04 1.21 0.52 1wgiA1 ILE 124 HG23 -0.12 0.02 -0.10 -0.04 0.93 0.68 1wgiA1 ILE 124 HD13 -0.61 -0.02 -0.10 -0.04 0.88 0.11 1wgiA1 GLY 125 H -0.09 -0.06 -0.15 -0.55 8.43 7.59 1wgiA1 GLY 125 HA2 0.04 0.04 0.38 -0.51 4.01 3.96 1wgiA1 GLY 125 HA3 -0.02 -0.10 0.33 -0.51 4.01 3.72 1wgiA1 GLU 126 H 0.06 0.01 0.17 -0.55 8.60 8.29 1wgiA1 GLU 126 HA 0.04 0.22 0.46 -0.75 4.29 4.26 1wgiA1 GLU 126 HB2 0.06 0.04 0.05 -0.04 2.09 2.21 1wgiA1 GLU 126 HB3 0.09 0.02 0.12 -0.04 1.99 2.18 1wgiA1 GLU 126 HG2 0.05 -0.11 0.16 -0.04 2.34 2.40 1wgiA1 GLU 126 HG3 0.04 -0.01 0.03 -0.04 2.34 2.35 1wgiA1 THR 127 H 0.01 -0.06 -0.10 -0.55 8.28 7.58 1wgiA1 THR 127 HA 0.02 0.12 0.53 -0.75 4.39 4.31 1wgiA1 THR 127 HB 0.00 -0.08 -0.09 -0.04 4.32 4.12 1wgiA1 THR 127 HG23 0.04 0.08 -0.11 -0.04 1.22 1.18 1wgiA1 ILE 128 H 0.02 0.13 0.15 -0.55 8.25 8.00 1wgiA1 ILE 128 HA -0.11 0.03 0.59 -0.75 4.18 3.94 1wgiA1 ILE 128 HB 0.05 -0.05 0.16 -0.04 1.89 2.00 1wgiA1 ILE 128 HG12 -0.22 0.01 -0.03 -0.04 1.49 1.20 1wgiA1 ILE 128 HG13 -0.02 0.01 0.00 -0.04 1.21 1.16 1wgiA1 ILE 128 HG23 0.01 0.02 -0.04 -0.04 0.93 0.88 1wgiA1 ILE 128 HD13 0.30 0.02 -0.02 -0.04 0.88 1.14 1wgiA1 ALA 129 H -0.08 0.02 0.16 -0.55 8.40 7.96 1wgiA1 ALA 129 HA 0.00 0.13 0.56 -0.75 4.34 4.28 1wgiA1 ALA 129 HB3 -0.15 -0.01 0.00 -0.04 1.41 1.22 1wgiA1 TYR 130 H -0.35 0.14 0.08 -0.55 8.29 7.60 1wgiA1 TYR 130 HA -0.01 0.21 0.83 -0.75 4.56 4.84 1wgiA1 TYR 130 HB2 0.02 0.05 0.01 -0.04 3.06 3.10 1wgiA1 TYR 130 HB3 0.01 0.04 -0.05 -0.04 2.98 2.94 1wgiA1 TYR 130 HD2 0.01 0.14 -0.20 -0.04 7.15 7.05 1wgiA1 TYR 130 HE2 0.01 0.04 -0.15 -0.04 6.85 6.71 1wgiA1 THR 131 H 0.13 0.13 0.03 -0.55 8.28 8.02 1wgiA1 THR 131 HA -0.03 0.09 0.21 -0.75 4.39 3.90 1wgiA1 THR 131 HB 0.15 -0.08 0.10 -0.04 4.32 4.44 1wgiA1 THR 131 HG23 0.07 0.01 -0.12 -0.04 1.22 1.13 1wgiA1 GLY 132 H -0.09 0.82 0.32 -0.55 8.43 8.93 1wgiA1 GLY 132 HA2 -0.07 0.00 0.28 -0.51 4.01 3.72 1wgiA1 GLY 132 HA3 0.02 0.07 0.49 -0.51 4.01 4.08 1wgiA1 GLN 133 H -0.32 0.31 -0.10 -0.55 8.47 7.82 1wgiA1 GLN 133 HA -0.28 0.11 0.49 -0.75 4.36 3.92 1wgiA1 GLN 133 HB2 -2.02 -0.01 -0.00 -0.04 2.15 0.08 1wgiA1 GLN 133 HB3 -0.57 -0.04 0.07 -0.04 2.02 1.45 1wgiA1 GLN 133 HG2 -0.27 -0.02 -0.46 -0.04 2.40 1.61 1wgiA1 GLN 133 HG3 -0.36 0.05 -0.04 -0.04 2.39 2.00 1wgiA1 GLN 133 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.83 1wgiA1 GLN 133 HE22 -0.04 0.07 -0.09 -0.04 7.69 7.59 1wgiA1 VAL 134 H -0.09 0.19 0.10 -0.55 8.24 7.89 1wgiA1 VAL 134 HA -0.17 0.41 0.97 -0.75 4.13 4.58 1wgiA1 VAL 134 HB -0.10 -0.06 0.18 -0.04 2.12 2.11 1wgiA1 VAL 134 HG13 -0.30 -0.00 -0.13 -0.04 0.97 0.50 1wgiA1 VAL 134 HG23 -0.41 0.03 -0.12 -0.04 0.95 0.41 1wgiA1 LYS 135 H -0.10 0.47 0.17 -0.55 8.42 8.41 1wgiA1 LYS 135 HA -0.03 0.16 0.85 -0.75 4.32 4.55 1wgiA1 LYS 135 HB2 -0.07 -0.01 -0.16 -0.04 1.87 1.59 1wgiA1 LYS 135 HB3 -0.04 -0.06 -0.10 -0.04 1.79 1.54 1wgiA1 LYS 135 HG2 -0.09 0.02 -0.11 -0.04 1.46 1.24 1wgiA1 LYS 135 HG3 -0.15 0.02 -0.27 -0.04 1.46 1.02 1wgiA1 LYS 135 HD2 -0.14 0.00 -0.13 -0.04 1.69 1.38 1wgiA1 LYS 135 HD3 -0.12 0.00 -0.19 -0.04 1.68 1.34 1wgiA1 LYS 135 HE2 -0.09 -0.04 -0.10 -0.04 2.99 2.72 1wgiA1 LYS 135 HE3 -0.06 -0.06 -0.08 -0.04 2.99 2.75 1wgiA1 GLN 136 H -0.00 0.13 0.18 -0.55 8.47 8.23 1wgiA1 GLN 136 HA 0.03 0.47 0.89 -0.75 4.36 5.00 1wgiA1 GLN 136 HB2 0.01 -0.11 0.18 -0.04 2.15 2.19 1wgiA1 GLN 136 HB3 0.01 0.03 0.02 -0.04 2.02 2.03 1wgiA1 GLN 136 HG2 0.02 0.11 -0.15 -0.04 2.40 2.34 1wgiA1 GLN 136 HG3 0.02 -0.04 -0.12 -0.04 2.39 2.22 1wgiA1 GLN 136 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 1wgiA1 GLN 136 HE22 0.06 0.05 -0.07 -0.04 7.69 7.69 1wgiA1 VAL 137 H 0.09 0.57 0.21 -0.55 8.24 8.56 1wgiA1 VAL 137 HA 0.03 0.17 0.97 -0.75 4.13 4.54 1wgiA1 VAL 137 HB 0.03 -0.06 -0.24 -0.04 2.12 1.81 1wgiA1 VAL 137 HG13 -0.02 -0.01 -0.53 -0.04 0.97 0.37 1wgiA1 VAL 137 HG23 0.21 0.02 -0.37 -0.04 0.95 0.76 1wgiA1 LYS 138 H 0.05 0.46 0.27 -0.55 8.42 8.64 1wgiA1 LYS 138 HA 0.14 0.25 1.02 -0.75 4.32 4.97 1wgiA1 LYS 138 HB2 0.05 0.13 0.15 -0.04 1.87 2.16 1wgiA1 LYS 138 HB3 0.03 -0.01 0.09 -0.04 1.79 1.85 1wgiA1 LYS 138 HG2 0.02 -0.06 0.16 -0.04 1.46 1.54 1wgiA1 LYS 138 HG3 0.03 0.02 -0.11 -0.04 1.46 1.35 1wgiA1 LYS 138 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 1wgiA1 LYS 138 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1wgiA1 LYS 138 HE2 0.01 0.18 0.11 -0.04 2.99 3.25 1wgiA1 LYS 138 HE3 0.02 -0.07 0.07 -0.04 2.99 2.97 1wgiA1 ALA 139 H 0.25 0.25 0.18 -0.55 8.40 8.53 1wgiA1 ALA 139 HA 0.06 0.10 0.70 -0.75 4.34 4.44 1wgiA1 ALA 139 HB3 0.07 0.00 0.03 -0.04 1.41 1.47 1wgiA1 LEU 140 H -0.00 0.61 0.41 -0.55 8.37 8.84 1wgiA1 LEU 140 HA 0.02 0.23 0.89 -0.75 4.35 4.74 1wgiA1 LEU 140 HB2 -0.02 0.06 -0.15 -0.04 1.64 1.49 1wgiA1 LEU 140 HB3 0.01 -0.19 -0.29 -0.04 1.64 1.13 1wgiA1 LEU 140 HG 0.00 0.08 -0.43 -0.04 1.64 1.25 1wgiA1 LEU 140 HD13 -0.04 -0.02 -0.31 -0.04 0.93 0.53 1wgiA1 LEU 140 HD23 0.02 0.04 -0.44 -0.04 0.89 0.47 1wgiA1 GLY 141 H -0.02 0.38 0.36 -0.55 8.43 8.60 1wgiA1 GLY 141 HA2 0.00 0.08 0.17 -0.51 4.01 3.76 1wgiA1 GLY 141 HA3 -0.01 0.06 0.41 -0.51 4.01 3.96 1wgiA1 ILE 142 H 0.00 0.54 0.27 -0.55 8.25 8.51 1wgiA1 ILE 142 HA 0.02 0.24 0.90 -0.75 4.18 4.59 1wgiA1 ILE 142 HB -0.02 0.00 -0.31 -0.04 1.89 1.52 1wgiA1 ILE 142 HG12 0.35 0.07 -0.17 -0.04 1.49 1.70 1wgiA1 ILE 142 HG13 0.06 0.07 -0.24 -0.04 1.21 1.06 1wgiA1 ILE 142 HG23 0.08 -0.00 -0.18 -0.04 0.93 0.78 1wgiA1 ILE 142 HD13 -0.35 -0.01 -0.11 -0.04 0.88 0.38 1wgiA1 MET 143 H 0.12 0.62 0.36 -0.55 8.47 9.03 1wgiA1 MET 143 HA 0.21 0.24 1.00 -0.75 4.52 5.22 1wgiA1 MET 143 HB2 0.13 0.01 -0.01 -0.04 2.15 2.25 1wgiA1 MET 143 HB3 0.31 0.05 -0.06 -0.04 2.03 2.29 1wgiA1 MET 143 HG2 0.10 0.04 -0.12 -0.04 2.63 2.61 1wgiA1 MET 143 HG3 0.07 -0.09 -0.18 -0.04 2.56 2.32 1wgiA1 MET 143 HE3 0.01 0.01 -0.06 -0.04 2.10 2.02 1wgiA1 ALA 144 H 0.27 0.30 0.05 -0.55 8.40 8.47 1wgiA1 ALA 144 HA -0.20 0.20 0.95 -0.75 4.34 4.54 1wgiA1 ALA 144 HB3 -0.35 -0.01 -0.05 -0.04 1.41 0.96 1wgiA1 LEU 145 H -0.32 0.61 0.13 -0.55 8.37 8.24 1wgiA1 LEU 145 HA -0.88 0.16 0.82 -0.75 4.35 3.70 1wgiA1 LEU 145 HB2 -0.54 -0.06 0.02 -0.04 1.64 1.03 1wgiA1 LEU 145 HB3 -0.34 0.11 0.17 -0.04 1.64 1.54 1wgiA1 LEU 145 HG -0.27 0.00 -0.21 -0.04 1.64 1.12 1wgiA1 LEU 145 HD13 -0.80 0.06 -0.10 -0.04 0.93 0.05 1wgiA1 LEU 145 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.78 1wgiA1 LEU 146 H -0.38 0.85 0.31 -0.55 8.37 8.61 1wgiA1 LEU 146 HA -0.25 0.27 0.91 -0.75 4.35 4.53 1wgiA1 LEU 146 HB2 -0.17 -0.06 0.07 -0.04 1.64 1.44 1wgiA1 LEU 146 HB3 -0.15 -0.02 -0.06 -0.04 1.64 1.36 1wgiA1 LEU 146 HG -0.27 -0.08 -0.28 -0.04 1.64 0.97 1wgiA1 LEU 146 HD13 -0.15 -0.01 -0.19 -0.04 0.93 0.54 1wgiA1 LEU 146 HD23 -0.26 0.02 -0.15 -0.04 0.89 0.46 1wgiA1 ASP 147 H -0.15 0.67 0.14 -0.55 8.40 8.51 1wgiA1 ASP 147 HA -0.08 0.13 0.92 -0.75 4.63 4.85 1wgiA1 ASP 147 HB2 -0.07 -0.01 -0.20 -0.04 2.71 2.40 1wgiA1 ASP 147 HB3 -0.05 0.03 0.03 -0.04 2.70 2.66 1wgiA1 GLU 148 H -0.06 0.20 0.10 -0.55 8.60 8.29 1wgiA1 GLU 148 HA -0.04 0.04 0.31 -0.75 4.29 3.85 1wgiA1 GLY 149 H -0.07 0.02 -0.33 -0.55 8.43 7.50 1wgiA1 GLY 149 HA2 -0.07 -0.02 0.21 -0.51 4.01 3.62 1wgiA1 GLY 149 HA3 -0.05 0.11 0.46 -0.51 4.01 4.02 1wgiA1 GLU 150 H -0.09 0.37 -0.36 -0.55 8.60 7.97 1wgiA1 GLU 150 HA -0.09 0.24 0.85 -0.75 4.29 4.54 1wgiA1 GLU 150 HB2 -0.08 -0.02 -0.10 -0.04 2.09 1.85 1wgiA1 GLU 150 HB3 -0.08 0.03 -0.29 -0.04 1.99 1.61 1wgiA1 GLU 150 HG2 -0.05 0.02 -0.26 -0.04 2.34 2.01 1wgiA1 GLU 150 HG3 -0.05 0.10 -0.31 -0.04 2.34 2.04 1wgiA1 THR 151 H -0.16 0.68 0.10 -0.55 8.28 8.36 1wgiA1 THR 151 HA -0.41 0.10 0.64 -0.75 4.39 3.97 1wgiA1 THR 151 HB -0.36 -0.02 0.09 -0.04 4.32 3.99 1wgiA1 THR 151 HG23 -1.41 -0.04 -0.12 -0.04 1.22 -0.39 1wgiA1 ASP 152 H -0.38 0.90 0.26 -0.55 8.40 8.63 1wgiA1 ASP 152 HA -0.13 0.12 0.84 -0.75 4.63 4.71 1wgiA1 ASP 152 HB2 -0.14 0.03 -0.09 -0.04 2.71 2.47 1wgiA1 ASP 152 HB3 -0.21 -0.07 0.17 -0.04 2.70 2.55 1wgiA1 TRP 153 H -0.03 0.15 -0.05 -0.55 7.97 7.48 1wgiA1 TRP 153 HA -0.08 0.16 0.67 -0.75 4.62 4.61 1wgiA1 TRP 153 HB2 -0.08 -0.03 0.05 -0.04 3.23 3.13 1wgiA1 TRP 153 HB3 -0.06 -0.01 -0.04 -0.04 3.23 3.08 1wgiA1 TRP 153 HD1 -0.07 0.03 0.01 -0.04 7.22 7.15 1wgiA1 TRP 153 HE1 -0.13 0.01 -0.02 -0.04 10.20 10.01 1wgiA1 TRP 153 HE3 0.05 0.15 -0.26 -0.04 7.59 7.49 1wgiA1 TRP 153 HZ2 -0.88 -0.05 -0.05 -0.04 7.44 6.42 1wgiA1 TRP 153 HZ3 0.35 -0.00 -0.22 -0.04 7.13 7.22 1wgiA1 TRP 153 HH2 0.31 -0.04 -0.11 -0.04 7.19 7.32 1wgiA1 LYS 154 H 0.16 0.50 0.30 -0.55 8.42 8.83 1wgiA1 LYS 154 HA -0.12 0.24 0.80 -0.75 4.32 4.49 1wgiA1 LYS 154 HB2 -0.11 -0.14 0.11 -0.04 1.87 1.69 1wgiA1 LYS 154 HB3 -0.21 0.02 -0.10 -0.04 1.79 1.46 1wgiA1 LYS 154 HG2 -0.27 0.08 -0.30 -0.04 1.46 0.93 1wgiA1 LYS 154 HG3 -0.69 -0.03 -0.12 -0.04 1.46 0.58 1wgiA1 LYS 154 HD2 -0.32 -0.04 -0.12 -0.04 1.69 1.17 1wgiA1 LYS 154 HD3 -0.17 0.14 -0.11 -0.04 1.68 1.50 1wgiA1 LYS 154 HE2 -0.30 0.08 -0.15 -0.04 2.99 2.58 1wgiA1 LYS 154 HE3 -0.94 -0.03 -0.09 -0.04 2.99 1.89 1wgiA1 VAL 155 H -0.19 0.78 0.26 -0.55 8.24 8.55 1wgiA1 VAL 155 HA -0.07 0.08 0.82 -0.75 4.13 4.21 1wgiA1 VAL 155 HB -0.34 -0.01 0.08 -0.04 2.12 1.81 1wgiA1 VAL 155 HG13 -0.05 0.00 -0.13 -0.04 0.97 0.75 1wgiA1 VAL 155 HG23 -0.10 0.02 -0.06 -0.04 0.95 0.76 1wgiA1 ILE 156 H -0.07 0.60 0.28 -0.55 8.25 8.51 1wgiA1 ILE 156 HA -0.16 0.22 0.79 -0.75 4.18 4.27 1wgiA1 ILE 156 HB -0.05 -0.18 0.05 -0.04 1.89 1.66 1wgiA1 ILE 156 HG12 -0.04 0.00 -0.24 -0.04 1.49 1.17 1wgiA1 ILE 156 HG13 -0.03 -0.04 -0.15 -0.04 1.21 0.95 1wgiA1 ILE 156 HG23 -0.10 0.02 -0.11 -0.04 0.93 0.69 1wgiA1 ILE 156 HD13 -0.07 0.03 -0.18 -0.04 0.88 0.62 1wgiA1 ALA 157 H -0.15 0.82 0.36 -0.55 8.40 8.88 1wgiA1 ALA 157 HA -0.03 0.23 0.96 -0.75 4.34 4.74 1wgiA1 ALA 157 HB3 -0.06 -0.02 -0.27 -0.04 1.41 1.02 1wgiA1 ILE 158 H -0.01 0.50 0.23 -0.55 8.25 8.42 1wgiA1 ILE 158 HA -0.07 -0.04 0.79 -0.75 4.18 4.11 1wgiA1 ILE 158 HB -0.08 0.03 -0.20 -0.04 1.89 1.59 1wgiA1 ILE 158 HG12 -0.01 0.21 -0.08 -0.04 1.49 1.57 1wgiA1 ILE 158 HG13 -0.04 -0.16 0.07 -0.04 1.21 1.03 1wgiA1 ILE 158 HG23 -0.01 0.04 -0.09 -0.04 0.93 0.84 1wgiA1 ILE 158 HD13 0.04 0.00 -0.14 -0.04 0.88 0.74 1wgiA1 ASP 159 H -0.04 0.05 0.11 -0.55 8.40 7.98 1wgiA1 ASP 159 HA -0.01 0.20 0.45 -0.75 4.63 4.51 1wgiA1 ASP 159 HB2 -0.03 0.04 0.09 -0.04 2.71 2.77 1wgiA1 ASP 159 HB3 -0.01 -0.07 0.08 -0.04 2.70 2.65 1wgiA1 ILE 160 H 0.00 0.77 0.46 -0.55 8.25 8.93 1wgiA1 ILE 160 HA 0.00 0.10 0.42 -0.75 4.18 3.95 1wgiA1 ILE 160 HB 0.01 0.12 0.03 -0.04 1.89 2.00 1wgiA1 ILE 160 HG12 -0.00 -0.02 -0.04 -0.04 1.49 1.39 1wgiA1 ILE 160 HG13 -0.00 0.02 0.06 -0.04 1.21 1.25 1wgiA1 ILE 160 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.83 1wgiA1 ILE 160 HD13 0.01 0.01 -0.11 -0.04 0.88 0.75 1wgiA1 ASN 161 H 0.00 -0.01 -0.34 -0.55 8.53 7.64 1wgiA1 ASN 161 HA 0.00 0.20 0.46 -0.75 4.76 4.67 1wgiA1 ASN 161 HB2 0.01 -0.05 -0.01 -0.04 2.88 2.78 1wgiA1 ASN 161 HB3 0.01 0.03 0.12 -0.04 2.79 2.92 1wgiA1 ASN 161 HD21 0.02 0.04 0.03 -0.04 7.03 7.07 1wgiA1 ASN 161 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 1wgiA1 ASP 162 H 0.00 0.47 -0.40 -0.55 8.40 7.92 1wgiA1 ASP 162 HA 0.02 0.13 0.64 -0.75 4.63 4.66 1wgiA1 ASP 162 HB2 0.01 -0.01 0.14 -0.04 2.71 2.81 1wgiA1 ASP 162 HB3 0.02 -0.02 0.08 -0.04 2.70 2.75 1wgiA1 PRO 163 HA -0.00 0.13 0.40 -0.51 4.44 4.45 1wgiA1 PRO 163 HB2 0.00 -0.01 0.07 -0.04 2.28 2.31 1wgiA1 PRO 163 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 1wgiA1 PRO 163 HG2 0.02 0.03 0.11 -0.04 2.03 2.15 1wgiA1 PRO 163 HG3 0.01 0.09 0.12 -0.04 2.03 2.21 1wgiA1 PRO 163 HD2 0.03 -0.01 0.26 -0.04 3.68 3.92 1wgiA1 PRO 163 HD3 0.02 0.27 0.32 -0.04 3.65 4.21 1wgiA1 LEU 164 H 0.01 -0.01 -0.43 -0.55 8.37 7.39 1wgiA1 LEU 164 HA -0.11 0.25 0.88 -0.75 4.35 4.62 1wgiA1 LEU 164 HB2 0.02 -0.04 -0.01 -0.04 1.64 1.57 1wgiA1 LEU 164 HB3 -0.18 -0.01 0.06 -0.04 1.64 1.46 1wgiA1 LEU 164 HG -0.07 -0.01 -0.20 -0.04 1.64 1.31 1wgiA1 LEU 164 HD13 -0.15 0.01 -0.02 -0.04 0.93 0.73 1wgiA1 LEU 164 HD23 -0.30 0.01 0.01 -0.04 0.89 0.57 1wgiA1 ALA 165 H -0.01 0.55 -0.21 -0.55 8.40 8.19 1wgiA1 ALA 165 HA -0.00 -0.05 0.25 -0.75 4.34 3.78 1wgiA1 ALA 165 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1wgiA1 PRO 166 HA -0.02 0.12 0.41 -0.51 4.44 4.45 1wgiA1 PRO 166 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.21 1wgiA1 PRO 166 HB3 -0.01 0.01 0.07 -0.04 2.02 2.04 1wgiA1 PRO 166 HG2 -0.04 0.03 -0.08 -0.04 2.03 1.90 1wgiA1 PRO 166 HG3 -0.02 0.04 -0.01 -0.04 2.03 2.00 1wgiA1 PRO 166 HD2 -0.03 0.07 -0.24 -0.04 3.68 3.44 1wgiA1 PRO 166 HD3 -0.02 0.17 0.05 -0.04 3.65 3.81 1wgiA1 LYS 167 H -0.11 0.38 -0.50 -0.55 8.42 7.64 1wgiA1 LYS 167 HA -0.06 0.04 0.47 -0.75 4.32 4.01 1wgiA1 LYS 167 HB2 -0.55 0.17 0.04 -0.04 1.87 1.49 1wgiA1 LYS 167 HB3 -0.57 -0.08 0.06 -0.04 1.79 1.16 1wgiA1 LYS 167 HG2 -0.16 -0.01 -0.02 -0.04 1.46 1.23 1wgiA1 LYS 167 HG3 -0.33 -0.02 0.04 -0.04 1.46 1.10 1wgiA1 LYS 167 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.61 1wgiA1 LYS 167 HD3 -0.05 0.01 -0.10 -0.04 1.68 1.49 1wgiA1 LYS 167 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.91 1wgiA1 LYS 167 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.92 1wgiA1 LEU 168 H -0.05 0.46 -0.27 -0.55 8.37 7.96 1wgiA1 LEU 168 HA 0.07 -0.03 0.83 -0.75 4.35 4.46 1wgiA1 LEU 168 HB2 0.02 0.12 0.08 -0.04 1.64 1.82 1wgiA1 LEU 168 HB3 0.05 -0.12 -0.14 -0.04 1.64 1.39 1wgiA1 LEU 168 HG -0.04 0.16 -0.17 -0.04 1.64 1.55 1wgiA1 LEU 168 HD13 0.22 -0.03 -0.19 -0.04 0.93 0.90 1wgiA1 LEU 168 HD23 0.27 -0.02 -0.31 -0.04 0.89 0.79 1wgiA1 ASN 169 H 0.06 -0.04 0.21 -0.55 8.53 8.21 1wgiA1 ASN 169 HA 0.02 0.31 0.99 -0.75 4.76 5.33 1wgiA1 ASN 169 HB2 0.04 -0.08 0.04 -0.04 2.88 2.83 1wgiA1 ASN 169 HB3 0.02 -0.03 0.05 -0.04 2.79 2.80 1wgiA1 ASN 169 HD21 0.02 0.18 -0.09 -0.04 7.03 7.09 1wgiA1 ASN 169 HD22 0.04 -0.09 -0.07 -0.04 7.74 7.58 1wgiA1 ASP 170 H 0.05 0.08 0.29 -0.55 8.40 8.27 1wgiA1 ASP 170 HA 0.03 0.26 0.81 -0.75 4.63 4.98 1wgiA1 ASP 170 HB2 0.03 0.13 -0.11 -0.04 2.71 2.72 1wgiA1 ASP 170 HB3 0.03 -0.10 0.09 -0.04 2.70 2.68 1wgiA1 ILE 171 H 0.02 0.20 0.31 -0.55 8.25 8.23 1wgiA1 ILE 171 HA 0.02 0.05 0.24 -0.75 4.18 3.74 1wgiA1 ILE 171 HB 0.00 0.16 0.17 -0.04 1.89 2.18 1wgiA1 ILE 171 HG12 -0.00 0.15 -0.13 -0.04 1.49 1.46 1wgiA1 ILE 171 HG13 0.01 -0.05 -0.02 -0.04 1.21 1.11 1wgiA1 ILE 171 HG23 0.00 -0.00 -0.07 -0.04 0.93 0.82 1wgiA1 ILE 171 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 1wgiA1 GLU 172 H 0.03 0.05 -0.33 -0.55 8.60 7.80 1wgiA1 GLU 172 HA 0.03 0.11 0.48 -0.75 4.29 4.16 1wgiA1 GLU 172 HB2 0.03 -0.00 0.08 -0.04 2.09 2.16 1wgiA1 GLU 172 HB3 0.03 0.07 0.06 -0.04 1.99 2.10 1wgiA1 GLU 172 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 1wgiA1 GLU 172 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 1wgiA1 ASP 173 H 0.08 0.50 -0.01 -0.55 8.40 8.42 1wgiA1 ASP 173 HA 0.14 0.10 0.36 -0.75 4.63 4.48 1wgiA1 ASP 173 HB2 0.13 0.01 0.18 -0.04 2.71 2.98 1wgiA1 ASP 173 HB3 0.27 0.17 0.12 -0.04 2.70 3.22 1wgiA1 VAL 174 H 0.11 0.26 -0.36 -0.55 8.24 7.70 1wgiA1 VAL 174 HA 0.31 0.10 0.34 -0.75 4.13 4.12 1wgiA1 VAL 174 HB 0.05 0.12 0.08 -0.04 2.12 2.33 1wgiA1 VAL 174 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.77 1wgiA1 VAL 174 HG23 -0.01 0.00 -0.12 -0.04 0.95 0.78 1wgiA1 GLU 175 H 0.09 0.29 -0.18 -0.55 8.60 8.26 1wgiA1 GLU 175 HA 0.10 -0.02 0.21 -0.75 4.29 3.83 1wgiA1 GLU 175 HB2 0.05 -0.05 0.10 -0.04 2.09 2.14 1wgiA1 GLU 175 HB3 0.04 0.17 0.09 -0.04 1.99 2.25 1wgiA1 GLU 175 HG2 0.02 0.02 0.04 -0.04 2.34 2.39 1wgiA1 GLU 175 HG3 0.02 0.08 0.05 -0.04 2.34 2.44 1wgiA1 LYS 176 H 0.08 0.18 -0.68 -0.55 8.42 7.45 1wgiA1 LYS 176 HA -0.12 0.11 0.67 -0.75 4.32 4.23 1wgiA1 TYR 177 H 0.21 0.29 -0.05 -0.55 8.29 8.19 1wgiA1 TYR 177 HA -0.12 0.22 1.02 -0.75 4.56 4.93 1wgiA1 TYR 177 HB2 0.09 0.01 0.04 -0.04 3.06 3.16 1wgiA1 TYR 177 HB3 -0.42 -0.04 0.06 -0.04 2.98 2.54 1wgiA1 TYR 177 HD2 -0.01 0.10 0.01 -0.04 7.15 7.22 1wgiA1 TYR 177 HE2 0.01 -0.00 -0.00 -0.04 6.85 6.81 1wgiA1 PHE 178 H 0.30 0.52 0.03 -0.55 8.34 8.64 1wgiA1 PHE 178 HA 0.07 0.21 0.74 -0.75 4.62 4.88 1wgiA1 PHE 178 HB2 0.06 -0.06 0.15 -0.04 3.15 3.26 1wgiA1 PHE 178 HB3 0.05 -0.02 0.14 -0.04 3.06 3.19 1wgiA1 PHE 178 HD2 0.09 0.04 0.01 -0.04 7.28 7.38 1wgiA1 PHE 178 HE2 0.04 0.01 -0.08 -0.04 7.38 7.30 1wgiA1 PHE 178 HZ 0.01 -0.12 -0.11 -0.04 7.32 7.06 1wgiA1 PRO 179 HA 0.07 -0.08 0.44 -0.51 4.44 4.36 1wgiA1 PRO 179 HB2 0.02 -0.01 0.02 -0.04 2.28 2.27 1wgiA1 PRO 179 HB3 0.01 0.14 0.12 -0.04 2.02 2.25 1wgiA1 PRO 179 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 1wgiA1 PRO 179 HG3 -0.01 0.06 -0.01 -0.04 2.03 2.03 1wgiA1 PRO 179 HD2 -0.01 0.22 -0.31 -0.04 3.68 3.54 1wgiA1 PRO 179 HD3 -0.02 0.19 -0.40 -0.04 3.65 3.38 1wgiA1 GLY 180 H 0.06 0.07 0.21 -0.55 8.43 8.23 1wgiA1 GLY 180 HA2 0.05 -0.05 0.40 -0.51 4.01 3.90 1wgiA1 GLY 180 HA3 0.06 0.24 0.60 -0.51 4.01 4.40 1wgiA1 LEU 181 H 0.12 0.71 -0.24 -0.55 8.37 8.41 1wgiA1 LEU 181 HA 0.08 0.10 0.38 -0.75 4.35 4.16 1wgiA1 LEU 181 HB2 0.17 0.12 0.08 -0.04 1.64 1.97 1wgiA1 LEU 181 HB3 0.11 -0.03 0.10 -0.04 1.64 1.78 1wgiA1 LEU 181 HG 0.05 -0.10 -0.22 -0.04 1.64 1.34 1wgiA1 LEU 181 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1wgiA1 LEU 181 HD23 -0.12 0.00 -0.01 -0.04 0.89 0.72 1wgiA1 LEU 182 H 0.07 0.11 -0.13 -0.55 8.37 7.87 1wgiA1 LEU 182 HA 0.06 0.11 0.42 -0.75 4.35 4.19 1wgiA1 LEU 182 HB2 0.04 -0.04 0.06 -0.04 1.64 1.66 1wgiA1 LEU 182 HB3 0.02 0.07 -0.02 -0.04 1.64 1.67 1wgiA1 LEU 182 HG 0.04 -0.02 -0.04 -0.04 1.64 1.57 1wgiA1 LEU 182 HD13 0.02 0.01 0.00 -0.04 0.93 0.93 1wgiA1 LEU 182 HD23 0.02 0.01 -0.05 -0.04 0.89 0.82 1wgiA1 ARG 183 H 0.04 0.08 -0.25 -0.55 8.46 7.78 1wgiA1 ARG 183 HA 0.00 0.09 0.46 -0.75 4.34 4.13 1wgiA1 ALA 184 H 0.07 0.48 -0.16 -0.55 8.40 8.24 1wgiA1 ALA 184 HA 0.13 0.03 0.37 -0.75 4.34 4.11 1wgiA1 ALA 184 HB3 0.11 0.04 0.08 -0.04 1.41 1.60 1wgiA1 THR 185 H 0.08 0.50 -0.18 -0.55 8.28 8.13 1wgiA1 THR 185 HA 0.13 0.00 0.39 -0.75 4.39 4.16 1wgiA1 THR 185 HB 0.14 0.07 0.15 -0.04 4.32 4.64 1wgiA1 THR 185 HG23 0.30 -0.02 -0.12 -0.04 1.22 1.34 1wgiA1 ASN 186 H 0.06 0.56 -0.15 -0.55 8.53 8.44 1wgiA1 ASN 186 HA -0.06 -0.03 0.27 -0.75 4.76 4.18 1wgiA1 ASN 186 HB2 -0.08 0.15 0.21 -0.04 2.88 3.13 1wgiA1 ASN 186 HB3 -0.28 -0.03 -0.09 -0.04 2.79 2.34 1wgiA1 ASN 186 HD21 -0.45 0.22 0.08 -0.04 7.03 6.83 1wgiA1 ASN 186 HD22 -1.35 -0.06 0.00 -0.04 7.74 6.29 1wgiA1 GLU 187 H 0.06 0.61 -0.12 -0.55 8.60 8.60 1wgiA1 GLU 187 HA 0.07 -0.02 0.41 -0.75 4.29 3.99 1wgiA1 GLU 187 HB2 0.08 -0.02 0.12 -0.04 2.09 2.23 1wgiA1 GLU 187 HB3 0.15 0.13 0.21 -0.04 1.99 2.44 1wgiA1 GLU 187 HG2 0.12 -0.01 -0.20 -0.04 2.34 2.21 1wgiA1 GLU 187 HG3 0.08 -0.05 0.03 -0.04 2.34 2.36 1wgiA1 TRP 188 H 0.18 0.72 -0.12 -0.55 7.97 8.20 1wgiA1 TRP 188 HA -0.13 0.01 0.31 -0.75 4.62 4.07 1wgiA1 TRP 188 HB2 -0.46 0.11 0.13 -0.04 3.23 2.97 1wgiA1 TRP 188 HB3 -0.44 0.04 0.16 -0.04 3.23 2.95 1wgiA1 TRP 188 HD1 -0.64 0.01 0.00 -0.04 7.22 6.55 1wgiA1 TRP 188 HE1 -0.18 0.34 0.03 -0.04 10.20 10.35 1wgiA1 TRP 188 HE3 -2.05 0.05 -0.30 -0.04 7.59 5.25 1wgiA1 TRP 188 HZ2 -0.75 0.08 -0.22 -0.04 7.44 6.51 1wgiA1 TRP 188 HZ3 -1.49 -0.00 -0.08 -0.04 7.13 5.52 1wgiA1 TRP 188 HH2 -1.32 0.01 -0.07 -0.04 7.19 5.77 1wgiA1 PHE 189 H 0.38 0.58 -0.05 -0.55 8.34 8.69 1wgiA1 PHE 189 HA -0.02 0.02 0.45 -0.75 4.62 4.31 1wgiA1 PHE 189 HB2 0.51 0.09 0.07 -0.04 3.15 3.77 1wgiA1 PHE 189 HB3 0.15 -0.04 0.02 -0.04 3.06 3.14 1wgiA1 PHE 189 HD2 0.01 0.06 -0.03 -0.04 7.28 7.27 1wgiA1 PHE 189 HE2 -0.02 -0.02 -0.07 -0.04 7.38 7.23 1wgiA1 PHE 189 HZ 0.06 -0.02 -0.09 -0.04 7.32 7.23 1wgiA1 ARG 190 H 0.33 0.48 -0.30 -0.55 8.46 8.42 1wgiA1 ARG 190 HA 0.28 -0.01 0.53 -0.75 4.34 4.39 1wgiA1 ARG 190 HB2 0.35 0.02 0.09 -0.04 1.90 2.31 1wgiA1 ARG 190 HB3 0.15 0.13 0.18 -0.04 1.80 2.21 1wgiA1 ARG 190 HG2 0.10 -0.10 -0.04 -0.04 1.67 1.59 1wgiA1 ARG 190 HG3 0.18 0.25 0.13 -0.04 1.67 2.19 1wgiA1 ARG 190 HD2 0.08 -0.05 -0.00 -0.04 3.22 3.20 1wgiA1 ARG 190 HD3 0.09 -0.03 -0.01 -0.04 3.22 3.23 1wgiA1 ILE 191 H 0.03 0.46 -0.08 -0.55 8.25 8.11 1wgiA1 ILE 191 HA -0.04 0.18 1.04 -0.75 4.18 4.61 1wgiA1 ILE 191 HB -0.06 -0.08 0.08 -0.04 1.89 1.79 1wgiA1 ILE 191 HG12 -0.10 0.23 0.06 -0.04 1.49 1.64 1wgiA1 ILE 191 HG13 -0.19 -0.01 -0.29 -0.04 1.21 0.67 1wgiA1 ILE 191 HG23 0.02 0.03 -0.05 -0.04 0.93 0.89 1wgiA1 ILE 191 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.76 1wgiA1 TYR 192 H -0.07 0.52 0.05 -0.55 8.29 8.24 1wgiA1 TYR 192 HA -0.58 0.05 0.22 -0.75 4.56 3.51 1wgiA1 TYR 192 HB2 -1.24 -0.03 0.10 -0.04 3.06 1.85 1wgiA1 TYR 192 HB3 -1.90 0.17 0.13 -0.04 2.98 1.33 1wgiA1 TYR 192 HD2 -0.35 0.02 -0.05 -0.04 7.15 6.73 1wgiA1 TYR 192 HE2 0.09 0.03 -0.03 -0.04 6.85 6.90 1wgiA1 LYS 193 H -0.44 0.14 -0.46 -0.55 8.42 7.10 1wgiA1 LYS 193 HA -0.45 0.15 0.79 -0.75 4.32 4.05 1wgiA1 LYS 193 HB2 -0.35 0.14 -0.08 -0.04 1.87 1.53 1wgiA1 LYS 193 HB3 -0.29 -0.07 0.00 -0.04 1.79 1.39 1wgiA1 LYS 193 HG2 -0.67 0.01 -0.07 -0.04 1.46 0.69 1wgiA1 LYS 193 HG3 -1.47 -0.02 -0.12 -0.04 1.46 -0.19 1wgiA1 LYS 193 HD2 -0.25 0.04 -0.05 -0.04 1.69 1.39 1wgiA1 LYS 193 HD3 -0.23 -0.02 -0.03 -0.04 1.68 1.36 1wgiA1 LYS 193 HE2 -0.20 -0.00 -0.06 -0.04 2.99 2.70 1wgiA1 LYS 193 HE3 -0.16 0.00 -0.06 -0.04 2.99 2.73 1wgiA1 ILE 194 H -0.21 0.38 -0.13 -0.55 8.25 7.73 1wgiA1 ILE 194 HA -0.13 0.42 0.35 -0.75 4.18 4.06 1wgiA1 ILE 194 HB -0.13 0.16 0.11 -0.04 1.89 1.99 1wgiA1 ILE 194 HG12 -0.07 0.03 -0.11 -0.04 1.49 1.30 1wgiA1 ILE 194 HG13 -0.10 -0.01 -0.06 -0.04 1.21 1.00 1wgiA1 ILE 194 HG23 -0.07 -0.02 -0.12 -0.04 0.93 0.68 1wgiA1 ILE 194 HD13 -0.03 -0.03 0.01 -0.04 0.88 0.79 1wgiA1 PRO 195 HA -0.38 0.05 0.40 -0.51 4.44 4.00 1wgiA1 PRO 195 HB2 -0.45 0.03 -0.09 -0.04 2.28 1.74 1wgiA1 PRO 195 HB3 -1.29 -0.00 0.02 -0.04 2.02 0.71 1wgiA1 PRO 195 HG2 -0.38 0.07 -0.11 -0.04 2.03 1.57 1wgiA1 PRO 195 HG3 -0.47 -0.03 -0.08 -0.04 2.03 1.41 1wgiA1 PRO 195 HD2 -0.29 0.23 -0.35 -0.04 3.68 3.22 1wgiA1 PRO 195 HD3 -0.22 0.17 -0.00 -0.04 3.65 3.55 1wgiA1 ASP 196 H -0.21 0.41 -0.63 -0.55 8.40 7.42 1wgiA1 ASP 196 HA -0.11 0.11 0.69 -0.75 4.63 4.57 1wgiA1 ASP 196 HB2 -0.17 0.14 0.15 -0.04 2.71 2.79 1wgiA1 ASP 196 HB3 -0.10 -0.06 0.18 -0.04 2.70 2.67 1wgiA1 GLY 197 H -0.12 0.57 -0.32 -0.55 8.43 8.02 1wgiA1 GLY 197 HA2 -0.05 -0.02 0.32 -0.51 4.01 3.74 1wgiA1 GLY 197 HA3 -0.05 0.08 0.74 -0.51 4.01 4.27 1wgiA1 LYS 198 H -0.11 0.17 -0.34 -0.55 8.42 7.58 1wgiA1 LYS 198 HA -0.07 0.04 0.34 -0.75 4.32 3.87 1wgiA1 LYS 198 HB2 -0.16 -0.06 -0.23 -0.04 1.87 1.38 1wgiA1 LYS 198 HB3 -0.11 0.01 0.06 -0.04 1.79 1.72 1wgiA1 LYS 198 HG2 -0.13 0.04 -0.08 -0.04 1.46 1.25 1wgiA1 LYS 198 HG3 -0.15 -0.06 -0.02 -0.04 1.46 1.19 1wgiA1 LYS 198 HD2 -0.07 -0.03 -0.02 -0.04 1.69 1.52 1wgiA1 LYS 198 HD3 -0.07 0.01 -0.17 -0.04 1.68 1.41 1wgiA1 LYS 198 HE2 -0.07 0.08 -0.03 -0.04 2.99 2.93 1wgiA1 LYS 198 HE3 -0.07 -0.04 -0.02 -0.04 2.99 2.81 1wgiA1 PRO 199 HA -0.04 0.11 0.68 -0.51 4.44 4.67 1wgiA1 PRO 199 HB2 -0.03 0.04 0.11 -0.04 2.28 2.36 1wgiA1 PRO 199 HB3 -0.03 0.00 0.10 -0.04 2.02 2.06 1wgiA1 PRO 199 HG2 -0.05 0.08 -0.04 -0.04 2.03 1.98 1wgiA1 PRO 199 HG3 -0.04 -0.02 0.05 -0.04 2.03 1.99 1wgiA1 PRO 199 HD2 -0.06 0.04 0.19 -0.04 3.68 3.80 1wgiA1 PRO 199 HD3 -0.05 0.16 0.12 -0.04 3.65 3.84 1wgiA1 GLU 200 H -0.02 0.02 0.15 -0.55 8.60 8.20 1wgiA1 GLU 200 HA -0.02 0.24 0.57 -0.75 4.29 4.33 1wgiA1 GLU 200 HB2 0.04 0.09 0.14 -0.04 2.09 2.32 1wgiA1 GLU 200 HB3 0.01 -0.07 0.12 -0.04 1.99 2.01 1wgiA1 GLU 200 HG2 0.00 -0.09 0.10 -0.04 2.34 2.31 1wgiA1 GLU 200 HG3 0.02 0.01 -0.17 -0.04 2.34 2.15 1wgiA1 ASN 201 H 0.06 0.44 0.40 -0.55 8.53 8.89 1wgiA1 ASN 201 HA -0.03 0.07 0.78 -0.75 4.76 4.83 1wgiA1 ASN 201 HB2 0.08 0.07 0.13 -0.04 2.88 3.12 1wgiA1 ASN 201 HB3 -0.09 0.03 0.13 -0.04 2.79 2.81 1wgiA1 ASN 201 HD21 0.12 -0.13 0.00 -0.04 7.03 6.99 1wgiA1 ASN 201 HD22 0.34 0.50 0.16 -0.04 7.74 8.70 1wgiA1 GLN 202 H -0.08 0.34 0.32 -0.55 8.47 8.50 1wgiA1 GLN 202 HA 0.08 0.16 0.81 -0.75 4.36 4.66 1wgiA1 GLN 202 HB2 -0.08 -0.04 0.04 -0.04 2.15 2.02 1wgiA1 GLN 202 HB3 -0.02 -0.03 0.06 -0.04 2.02 1.99 1wgiA1 GLN 202 HG2 -0.03 0.04 -0.00 -0.04 2.40 2.37 1wgiA1 GLN 202 HG3 -0.04 -0.02 -0.01 -0.04 2.39 2.28 1wgiA1 GLN 202 HE21 0.02 -0.03 -0.11 -0.04 6.97 6.80 1wgiA1 GLN 202 HE22 0.00 0.14 -0.28 -0.04 7.69 7.51 1wgiA1 PHE 203 H 0.17 0.20 0.17 -0.55 8.34 8.33 1wgiA1 PHE 203 HA -0.06 0.24 1.16 -0.75 4.62 5.20 1wgiA1 PHE 203 HB2 0.01 -0.02 0.05 -0.04 3.15 3.14 1wgiA1 PHE 203 HB3 0.01 -0.05 -0.01 -0.04 3.06 2.97 1wgiA1 PHE 203 HD2 0.03 -0.02 -0.20 -0.04 7.28 7.06 1wgiA1 PHE 203 HE2 0.09 0.00 -0.18 -0.04 7.38 7.25 1wgiA1 PHE 203 HZ 0.25 0.00 -0.06 -0.04 7.32 7.47 1wgiA1 ALA 204 H -0.15 0.68 0.27 -0.55 8.40 8.65 1wgiA1 ALA 204 HA -0.23 0.09 0.57 -0.75 4.34 4.01 1wgiA1 ALA 204 HB3 -0.63 0.01 0.07 -0.04 1.41 0.82 1wgiA1 PHE 205 H -0.35 0.21 0.19 -0.55 8.34 7.84 1wgiA1 PHE 205 HA 0.02 0.07 0.35 -0.75 4.62 4.30 1wgiA1 PHE 205 HB2 0.03 0.21 0.05 -0.04 3.15 3.40 1wgiA1 PHE 205 HB3 -0.00 -0.02 0.16 -0.04 3.06 3.16 1wgiA1 PHE 205 HD2 0.04 0.07 -0.07 -0.04 7.28 7.27 1wgiA1 PHE 205 HE2 0.25 0.00 -0.08 -0.04 7.38 7.51 1wgiA1 PHE 205 HZ 0.48 -0.06 -0.12 -0.04 7.32 7.58 1wgiA1 SER 206 H 0.05 0.17 -0.28 -0.55 8.46 7.86 1wgiA1 SER 206 HA 0.06 0.08 0.27 -0.75 4.49 4.14 1wgiA1 SER 206 HB2 0.07 0.16 -0.01 -0.04 3.95 4.13 1wgiA1 SER 206 HB3 0.04 0.01 0.19 -0.04 3.93 4.13 1wgiA1 GLY 207 H 0.18 0.36 -0.49 -0.55 8.43 7.93 1wgiA1 GLY 207 HA2 0.05 -0.01 0.19 -0.51 4.01 3.73 1wgiA1 GLY 207 HA3 -0.13 0.07 0.42 -0.51 4.01 3.86 1wgiA1 GLU 208 H 0.14 0.36 -0.50 -0.55 8.60 8.05 1wgiA1 GLU 208 HA 0.02 0.01 0.41 -0.75 4.29 3.97 1wgiA1 ALA 209 H 0.01 0.12 0.17 -0.55 8.40 8.15 1wgiA1 ALA 209 HA 0.05 0.18 0.75 -0.75 4.34 4.56 1wgiA1 ALA 209 HB3 0.01 -0.02 0.06 -0.04 1.41 1.43 1wgiA1 LYS 210 H -0.08 0.68 0.34 -0.55 8.42 8.80 1wgiA1 LYS 210 HA -0.20 0.07 0.62 -0.75 4.32 4.04 1wgiA1 LYS 210 HB2 -0.27 -0.02 0.03 -0.04 1.87 1.57 1wgiA1 LYS 210 HB3 -0.56 -0.11 0.11 -0.04 1.79 1.19 1wgiA1 LYS 210 HG2 -0.39 0.17 0.06 -0.04 1.46 1.26 1wgiA1 LYS 210 HG3 -1.54 -0.04 -0.04 -0.04 1.46 -0.19 1wgiA1 LYS 210 HD2 -0.45 -0.00 -0.21 -0.04 1.69 0.99 1wgiA1 LYS 210 HD3 -1.10 0.06 -0.09 -0.04 1.68 0.51 1wgiA1 LYS 210 HE2 -1.53 -0.01 -0.02 -0.04 2.99 1.39 1wgiA1 LYS 210 HE3 -0.67 -0.08 0.03 -0.04 2.99 2.22 1wgiA1 ASN 211 H -0.06 0.08 0.19 -0.55 8.53 8.20 1wgiA1 ASN 211 HA -0.00 0.19 0.59 -0.75 4.76 4.79 1wgiA1 ASN 211 HB2 0.01 -0.11 0.32 -0.04 2.88 3.07 1wgiA1 ASN 211 HB3 -0.00 0.10 0.20 -0.04 2.79 3.05 1wgiA1 ASN 211 HD21 0.02 0.06 0.06 -0.04 7.03 7.14 1wgiA1 ASN 211 HD22 0.01 0.06 0.10 -0.04 7.74 7.87 1wgiA1 LYS 212 H 0.02 0.11 0.27 -0.55 8.42 8.27 1wgiA1 LYS 212 HA 0.03 0.06 0.15 -0.75 4.32 3.79 1wgiA1 LYS 212 HB2 0.03 0.13 0.25 -0.04 1.87 2.23 1wgiA1 LYS 212 HB3 0.03 -0.08 0.23 -0.04 1.79 1.92 1wgiA1 LYS 212 HG2 0.04 -0.09 -0.23 -0.04 1.46 1.15 1wgiA1 LYS 212 HG3 0.05 0.07 -0.06 -0.04 1.46 1.47 1wgiA1 LYS 212 HD2 0.04 0.01 0.07 -0.04 1.69 1.78 1wgiA1 LYS 212 HD3 0.04 0.27 0.20 -0.04 1.68 2.14 1wgiA1 LYS 212 HE2 0.03 -0.17 0.14 -0.04 2.99 2.95 1wgiA1 LYS 212 HE3 0.02 -0.08 0.03 -0.04 2.99 2.92 1wgiA1 LYS 213 H 0.03 0.09 -0.05 -0.55 8.42 7.93 1wgiA1 LYS 213 HA 0.01 0.13 0.34 -0.75 4.32 4.05 1wgiA1 TYR 214 H 0.12 0.03 -0.31 -0.55 8.29 7.58 1wgiA1 TYR 214 HA -0.07 0.06 0.33 -0.75 4.56 4.13 1wgiA1 TYR 214 HB2 -0.08 -0.06 0.07 -0.04 3.06 2.95 1wgiA1 TYR 214 HB3 -0.10 0.11 -0.03 -0.04 2.98 2.93 1wgiA1 TYR 214 HD2 -0.15 0.02 -0.20 -0.04 7.15 6.78 1wgiA1 TYR 214 HE2 -0.13 0.02 -0.06 -0.04 6.85 6.63 1wgiA1 ALA 215 H 0.07 0.44 -0.29 -0.55 8.40 8.07 1wgiA1 ALA 215 HA -0.08 -0.02 0.25 -0.75 4.34 3.73 1wgiA1 ALA 215 HB3 -0.02 0.03 -0.10 -0.04 1.41 1.28 1wgiA1 LEU 216 H -0.01 0.63 -0.14 -0.55 8.37 8.30 1wgiA1 LEU 216 HA -0.00 -0.00 0.34 -0.75 4.35 3.92 1wgiA1 LEU 216 HB2 0.01 0.11 0.11 -0.04 1.64 1.83 1wgiA1 LEU 216 HB3 0.06 -0.03 0.04 -0.04 1.64 1.67 1wgiA1 LEU 216 HG 0.06 0.08 0.02 -0.04 1.64 1.77 1wgiA1 LEU 216 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.89 1wgiA1 LEU 216 HD23 0.27 -0.00 0.00 -0.04 0.89 1.12 1wgiA1 ASP 217 H -0.14 0.40 -0.30 -0.55 8.40 7.81 1wgiA1 ASP 217 HA -0.08 0.04 0.48 -0.75 4.63 4.31 1wgiA1 ASP 217 HB2 -0.35 0.15 0.20 -0.04 2.71 2.67 1wgiA1 ASP 217 HB3 -0.21 -0.05 0.03 -0.04 2.70 2.43 1wgiA1 ILE 218 H -0.36 0.47 -0.03 -0.55 8.25 7.77 1wgiA1 ILE 218 HA -0.33 -0.01 0.39 -0.75 4.18 3.49 1wgiA1 ILE 218 HB -0.63 0.12 0.09 -0.04 1.89 1.43 1wgiA1 ILE 218 HG12 -0.71 0.20 0.07 -0.04 1.49 1.01 1wgiA1 ILE 218 HG13 -1.46 -0.04 -0.05 -0.04 1.21 -0.38 1wgiA1 ILE 218 HG23 -1.31 -0.02 -0.06 -0.04 0.93 -0.50 1wgiA1 ILE 218 HD13 -0.57 -0.02 -0.04 -0.04 0.88 0.21 1wgiA1 ILE 219 H -0.19 0.51 -0.21 -0.55 8.25 7.80 1wgiA1 ILE 219 HA -0.13 0.00 0.39 -0.75 4.18 3.69 1wgiA1 ILE 219 HB -0.13 0.07 0.09 -0.04 1.89 1.88 1wgiA1 ILE 219 HG12 -0.15 -0.04 -0.06 -0.04 1.49 1.20 1wgiA1 ILE 219 HG13 -0.20 0.21 -0.01 -0.04 1.21 1.17 1wgiA1 ILE 219 HG23 -0.48 -0.00 -0.09 -0.04 0.93 0.31 1wgiA1 ILE 219 HD13 -0.47 -0.02 -0.15 -0.04 0.88 0.19 1wgiA1 LYS 220 H -0.02 0.60 -0.09 -0.55 8.42 8.34 1wgiA1 LYS 220 HA 0.16 0.01 0.38 -0.75 4.32 4.12 1wgiA1 LYS 220 HB2 0.01 0.17 0.28 -0.04 1.87 2.29 1wgiA1 LYS 220 HB3 0.06 -0.05 0.05 -0.04 1.79 1.81 1wgiA1 LYS 220 HG2 0.06 -0.04 0.04 -0.04 1.46 1.48 1wgiA1 LYS 220 HG3 0.14 -0.04 0.06 -0.04 1.46 1.58 1wgiA1 LYS 220 HD2 0.23 -0.07 0.00 -0.04 1.69 1.81 1wgiA1 LYS 220 HD3 0.08 0.45 0.20 -0.04 1.68 2.37 1wgiA1 LYS 220 HE2 0.18 -0.04 0.02 -0.04 2.99 3.10 1wgiA1 LYS 220 HE3 0.07 -0.04 -0.05 -0.04 2.99 2.94 1wgiA1 GLU 221 H -0.02 0.54 -0.09 -0.55 8.60 8.49 1wgiA1 GLU 221 HA 0.06 -0.01 0.38 -0.75 4.29 3.96 1wgiA1 GLU 221 HB2 -0.04 0.12 0.19 -0.04 2.09 2.32 1wgiA1 GLU 221 HB3 0.04 -0.05 0.05 -0.04 1.99 1.99 1wgiA1 GLU 221 HG2 0.03 -0.04 0.05 -0.04 2.34 2.34 1wgiA1 GLU 221 HG3 -0.01 0.06 0.10 -0.04 2.34 2.45 1wgiA1 THR 222 H 0.02 0.55 -0.09 -0.55 8.28 8.20 1wgiA1 THR 222 HA 0.13 0.07 0.55 -0.75 4.39 4.39 1wgiA1 THR 222 HB 0.15 -0.24 0.05 -0.04 4.32 4.24 1wgiA1 THR 222 HG23 0.01 0.03 0.05 -0.04 1.22 1.27 1wgiA1 HIS 223 H 0.21 0.52 -0.17 -0.55 8.41 8.42 1wgiA1 HIS 223 HA 0.22 0.27 0.67 -0.75 4.63 5.03 1wgiA1 HIS 223 HB2 0.05 0.03 0.16 -0.04 3.26 3.46 1wgiA1 HIS 223 HB3 0.13 0.08 0.22 -0.04 3.20 3.59 1wgiA1 HIS 223 HD2 0.24 -0.05 -0.00 -0.04 6.97 7.12 1wgiA1 HIS 223 HE1 -0.02 -0.03 0.08 -0.04 7.75 7.74 1wgiA1 ASP 224 H 0.17 0.59 0.02 -0.55 8.40 8.63 1wgiA1 ASP 224 HA 0.03 0.02 0.53 -0.75 4.63 4.44 1wgiA1 ASP 224 HB2 0.09 0.14 0.22 -0.04 2.71 3.11 1wgiA1 ASP 224 HB3 0.06 -0.06 0.04 -0.04 2.70 2.70 1wgiA1 SER 225 H 0.18 0.57 -0.03 -0.55 8.46 8.64 1wgiA1 SER 225 HA 0.19 -0.02 0.33 -0.75 4.49 4.24 1wgiA1 SER 225 HB2 0.30 0.26 0.21 -0.04 3.95 4.68 1wgiA1 SER 225 HB3 0.31 -0.11 0.01 -0.04 3.93 4.10 1wgiA1 TRP 226 H 0.48 0.47 -0.42 -0.55 7.97 7.95 1wgiA1 TRP 226 HA 0.22 -0.01 0.38 -0.75 4.62 4.45 1wgiA1 TRP 226 HB2 0.34 -0.12 -0.32 -0.04 3.23 3.09 1wgiA1 TRP 226 HB3 0.21 0.32 0.02 -0.04 3.23 3.74 1wgiA1 TRP 226 HD1 0.01 0.02 -0.17 -0.04 7.22 7.05 1wgiA1 TRP 226 HE1 0.20 -0.03 -0.11 -0.04 10.20 10.22 1wgiA1 TRP 226 HE3 -0.03 0.16 -0.06 -0.04 7.59 7.62 1wgiA1 TRP 226 HZ2 0.08 -0.03 0.05 -0.04 7.44 7.50 1wgiA1 TRP 226 HZ3 0.08 -0.04 -0.01 -0.04 7.13 7.11 1wgiA1 TRP 226 HH2 0.08 -0.01 -0.01 -0.04 7.19 7.20 1wgiA1 LYS 227 H 0.16 0.54 -0.12 -0.55 8.42 8.44 1wgiA1 LYS 227 HA -0.60 0.02 0.47 -0.75 4.32 3.46 1wgiA1 LYS 227 HB2 -0.04 0.13 0.24 -0.04 1.87 2.15 1wgiA1 LYS 227 HB3 -0.10 -0.06 0.03 -0.04 1.79 1.62 1wgiA1 LYS 227 HG2 0.05 -0.04 0.05 -0.04 1.46 1.47 1wgiA1 LYS 227 HG3 -0.04 0.21 0.07 -0.04 1.46 1.66 1wgiA1 LYS 227 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.60 1wgiA1 LYS 227 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 1wgiA1 LYS 227 HE2 -0.25 0.05 -0.12 -0.04 2.99 2.63 1wgiA1 LYS 227 HE3 -0.04 -0.00 0.02 -0.04 2.99 2.93 1wgiA1 GLN 228 H -0.02 0.50 -0.21 -0.55 8.47 8.18 1wgiA1 GLN 228 HA -0.09 0.04 0.34 -0.75 4.36 3.89 1wgiA1 GLN 228 HB2 0.02 -0.00 0.02 -0.04 2.15 2.15 1wgiA1 GLN 228 HB3 0.08 0.12 0.04 -0.04 2.02 2.22 1wgiA1 GLN 228 HG2 0.02 -0.07 -0.44 -0.04 2.40 1.86 1wgiA1 GLN 228 HG3 0.00 0.01 -0.05 -0.04 2.39 2.30 1wgiA1 GLN 228 HE21 0.06 -0.04 -0.03 -0.04 6.97 6.91 1wgiA1 GLN 228 HE22 0.04 0.01 -0.05 -0.04 7.69 7.66 1wgiA1 LEU 229 H -0.14 0.35 -0.41 -0.55 8.37 7.63 1wgiA1 LEU 229 HA -0.21 -0.05 0.47 -0.75 4.35 3.80 1wgiA1 LEU 229 HB2 -0.30 -0.03 0.03 -0.04 1.64 1.30 1wgiA1 LEU 229 HB3 -0.36 0.11 0.20 -0.04 1.64 1.54 1wgiA1 LEU 229 HG -0.59 0.03 -0.38 -0.04 1.64 0.67 1wgiA1 LEU 229 HD13 -0.71 -0.02 -0.03 -0.04 0.93 0.13 1wgiA1 LEU 229 HD23 -1.08 -0.01 -0.12 -0.04 0.89 -0.35 1wgiA1 ILE 230 H -0.84 0.83 0.05 -0.55 8.25 7.75 1wgiA1 ILE 230 HA -0.56 0.05 0.45 -0.75 4.18 3.37 1wgiA1 ILE 230 HB -1.54 0.03 0.09 -0.04 1.89 0.43 1wgiA1 ILE 230 HG12 -0.35 -0.03 -0.01 -0.04 1.49 1.06 1wgiA1 ILE 230 HG13 -0.37 -0.05 0.04 -0.04 1.21 0.79 1wgiA1 ILE 230 HG23 -1.02 0.02 -0.05 -0.04 0.93 -0.16 1wgiA1 ILE 230 HD13 -0.63 0.00 0.04 -0.04 0.88 0.26 1wgiA1 ALA 231 H -0.34 0.28 -0.53 -0.55 8.40 7.27 1wgiA1 ALA 231 HA -0.19 0.11 0.65 -0.75 4.34 4.16 1wgiA1 ALA 231 HB3 -0.16 -0.00 0.11 -0.04 1.41 1.33 1wgiA1 GLY 232 H -0.22 0.35 -0.57 -0.55 8.43 7.45 1wgiA1 GLY 232 HA2 -0.13 0.02 0.29 -0.51 4.01 3.67 1wgiA1 GLY 232 HA3 -0.10 0.06 0.47 -0.51 4.01 3.93 1wgiA1 LYS 233 H -0.11 0.26 -0.32 -0.55 8.42 7.69 1wgiA1 LYS 233 HA -0.04 0.19 0.58 -0.75 4.32 4.29 1wgiA1 LYS 233 HB2 -0.05 0.03 0.08 -0.04 1.87 1.89 1wgiA1 LYS 233 HB3 -0.03 -0.08 0.14 -0.04 1.79 1.78 1wgiA1 LYS 233 HG2 -0.05 -0.00 -0.10 -0.04 1.46 1.27 1wgiA1 LYS 233 HG3 -0.08 0.16 -0.20 -0.04 1.46 1.29 1wgiA1 LYS 233 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 1wgiA1 LYS 233 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.55 1wgiA1 LYS 233 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1wgiA1 LYS 233 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1wgiA1 SER 234 H -0.06 0.12 -0.33 -0.55 8.46 7.65 1wgiA1 SER 234 HA 0.07 0.09 0.59 -0.75 4.49 4.48 1wgiA1 SER 234 HB2 0.05 0.05 -0.14 -0.04 3.95 3.87 1wgiA1 SER 234 HB3 -0.02 0.00 -0.11 -0.04 3.93 3.76 1wgiA1 SER 235 H 0.08 0.12 0.12 -0.55 8.46 8.23 1wgiA1 SER 235 HA 0.03 0.13 0.43 -0.75 4.49 4.32 1wgiA1 SER 235 HB2 0.04 0.01 0.06 -0.04 3.95 4.02 1wgiA1 SER 235 HB3 0.04 0.04 0.12 -0.04 3.93 4.08 1wgiA1 ASP 236 H 0.12 0.06 -0.25 -0.55 8.40 7.79 1wgiA1 ASP 236 HA 0.06 0.15 0.72 -0.75 4.63 4.81 1wgiA1 ASP 236 HB2 0.07 0.07 -0.22 -0.04 2.71 2.58 1wgiA1 ASP 236 HB3 0.12 -0.02 0.09 -0.04 2.70 2.85 1wgiA1 SER 237 H 0.02 0.25 0.00 -0.55 8.46 8.18 1wgiA1 SER 237 HA -0.05 0.13 0.41 -0.75 4.49 4.22 1wgiA1 SER 237 HB2 -0.19 0.07 0.08 -0.04 3.95 3.88 1wgiA1 SER 237 HB3 -0.10 0.07 0.03 -0.04 3.93 3.89 1wgiA1 LYS 238 H 0.08 0.03 -0.34 -0.55 8.42 7.64 1wgiA1 LYS 238 HA 0.09 0.02 0.23 -0.75 4.32 3.90 1wgiA1 LYS 238 HB2 0.20 0.18 -0.11 -0.04 1.87 2.10 1wgiA1 LYS 238 HB3 0.16 0.02 0.15 -0.04 1.79 2.08 1wgiA1 LYS 238 HG2 0.30 0.11 -0.29 -0.04 1.46 1.54 1wgiA1 LYS 238 HG3 0.37 0.02 -0.09 -0.04 1.46 1.72 1wgiA1 LYS 238 HD2 0.13 0.03 -0.01 -0.04 1.69 1.79 1wgiA1 LYS 238 HD3 0.12 -0.06 -0.04 -0.04 1.68 1.66 1wgiA1 LYS 238 HE2 0.16 0.01 -0.05 -0.04 2.99 3.07 1wgiA1 LYS 238 HE3 0.14 -0.00 -0.04 -0.04 2.99 3.05 1wgiA1 GLY 239 H 0.02 0.04 -0.21 -0.55 8.43 7.74 1wgiA1 GLY 239 HA2 0.02 -0.01 0.24 -0.51 4.01 3.75 1wgiA1 GLY 239 HA3 0.04 0.11 0.49 -0.51 4.01 4.13 1wgiA1 ILE 240 H 0.00 0.23 -0.48 -0.55 8.25 7.45 1wgiA1 ILE 240 HA 0.07 0.04 0.23 -0.75 4.18 3.76 1wgiA1 ILE 240 HB -0.13 -0.04 0.02 -0.04 1.89 1.70 1wgiA1 ILE 240 HG12 0.12 -0.05 -0.02 -0.04 1.49 1.50 1wgiA1 ILE 240 HG13 0.04 0.06 0.03 -0.04 1.21 1.30 1wgiA1 ILE 240 HG23 0.02 -0.01 -0.23 -0.04 0.93 0.67 1wgiA1 ILE 240 HD13 -0.25 -0.03 -0.03 -0.04 0.88 0.53 1wgiA1 ASP 241 H 0.08 0.71 0.33 -0.55 8.40 8.98 1wgiA1 ASP 241 HA 0.01 0.01 0.55 -0.75 4.63 4.45 1wgiA1 ASP 241 HB2 0.06 0.04 -0.02 -0.04 2.71 2.74 1wgiA1 ASP 241 HB3 0.10 0.11 0.09 -0.04 2.70 2.96 1wgiA1 LEU 242 H -0.06 0.16 0.15 -0.55 8.37 8.06 1wgiA1 LEU 242 HA -0.30 0.21 0.76 -0.75 4.35 4.26 1wgiA1 LEU 242 HB2 -0.19 -0.02 0.05 -0.04 1.64 1.44 1wgiA1 LEU 242 HB3 -0.40 -0.01 0.13 -0.04 1.64 1.32 1wgiA1 LEU 242 HG -0.18 0.17 -0.23 -0.04 1.64 1.35 1wgiA1 LEU 242 HD13 -0.23 -0.00 -0.01 -0.04 0.93 0.65 1wgiA1 LEU 242 HD23 -0.45 -0.00 -0.20 -0.04 0.89 0.19 1wgiA1 THR 243 H 0.01 0.00 -0.20 -0.55 8.28 7.55 1wgiA1 THR 243 HA -0.03 0.27 0.38 -0.75 4.39 4.26 1wgiA1 THR 243 HB 0.05 -0.17 0.06 -0.04 4.32 4.21 1wgiA1 THR 243 HG23 -0.01 0.04 -0.08 -0.04 1.22 1.12 1wgiA1 ASN 244 H -0.01 0.45 0.20 -0.55 8.53 8.63 1wgiA1 ASN 244 HA 0.11 0.07 0.71 -0.75 4.76 4.91 1wgiA1 ASN 244 HB2 0.18 -0.17 0.07 -0.04 2.88 2.92 1wgiA1 ASN 244 HB3 0.10 0.20 -0.21 -0.04 2.79 2.83 1wgiA1 ASN 244 HD21 0.02 -0.03 -0.13 -0.04 7.03 6.85 1wgiA1 ASN 244 HD22 -0.08 0.41 -0.08 -0.04 7.74 7.94 1wgiA1 VAL 245 H 0.09 0.11 0.17 -0.55 8.24 8.06 1wgiA1 VAL 245 HA -0.31 0.07 0.81 -0.75 4.13 3.94 1wgiA1 VAL 245 HB -0.08 0.01 0.17 -0.04 2.12 2.19 1wgiA1 VAL 245 HG13 -0.06 0.12 -0.13 -0.04 0.97 0.87 1wgiA1 VAL 245 HG23 0.05 0.03 0.02 -0.04 0.95 1.00 1wgiA1 THR 246 H 0.21 -0.03 0.06 -0.55 8.28 7.98 1wgiA1 THR 246 HA 0.25 0.33 1.11 -0.75 4.39 5.33 1wgiA1 THR 246 HB 0.13 0.04 0.16 -0.04 4.32 4.61 1wgiA1 THR 246 HG23 0.12 0.01 -0.09 -0.04 1.22 1.22 1wgiA1 LEU 247 H 0.36 -0.02 -0.12 -0.55 8.37 8.04 1wgiA1 LEU 247 HA 0.03 0.28 0.94 -0.75 4.35 4.84 1wgiA1 LEU 247 HB2 0.11 -0.02 0.13 -0.04 1.64 1.82 1wgiA1 LEU 247 HB3 0.05 0.03 0.02 -0.04 1.64 1.70 1wgiA1 LEU 247 HG 0.22 -0.20 -0.23 -0.04 1.64 1.39 1wgiA1 LEU 247 HD13 0.32 0.06 -0.06 -0.04 0.93 1.21 1wgiA1 LEU 247 HD23 0.19 0.07 -0.13 -0.04 0.89 0.98 1wgiA1 PRO 248 HA -1.39 0.07 0.37 -0.51 4.44 2.98 1wgiA1 PRO 248 HB2 -0.27 0.02 0.01 -0.04 2.28 2.00 1wgiA1 PRO 248 HB3 -0.48 0.04 0.04 -0.04 2.02 1.57 1wgiA1 PRO 248 HG2 -0.21 0.06 0.01 -0.04 2.03 1.85 1wgiA1 PRO 248 HG3 -0.66 0.02 -0.07 -0.04 2.03 1.28 1wgiA1 PRO 248 HD2 -0.15 0.09 0.15 -0.04 3.68 3.73 1wgiA1 PRO 248 HD3 -0.11 0.40 -0.32 -0.04 3.65 3.58 1wgiA1 ASP 249 H -0.14 0.09 -0.24 -0.55 8.40 7.56 1wgiA1 ASP 249 HA -0.10 0.11 0.40 -0.75 4.63 4.29 1wgiA1 ASP 249 HB2 -0.07 -0.01 -0.02 -0.04 2.71 2.57 1wgiA1 ASP 249 HB3 -0.06 0.03 0.13 -0.04 2.70 2.75 1wgiA1 THR 250 H -0.08 0.27 -0.63 -0.55 8.28 7.30 1wgiA1 THR 250 HA -0.09 0.27 0.96 -0.75 4.39 4.78 1wgiA1 THR 250 HB -0.12 0.18 0.12 -0.04 4.32 4.46 1wgiA1 THR 250 HG23 -0.10 -0.04 -0.16 -0.04 1.22 0.88 1wgiA1 PRO 251 HA -0.02 0.07 0.38 -0.51 4.44 4.36 1wgiA1 PRO 251 HB2 -0.07 0.00 -0.03 -0.04 2.28 2.15 1wgiA1 PRO 251 HB3 -0.04 0.00 0.08 -0.04 2.02 2.01 1wgiA1 PRO 251 HG2 -0.08 0.08 -0.05 -0.04 2.03 1.93 1wgiA1 PRO 251 HG3 -0.06 0.04 0.07 -0.04 2.03 2.04 1wgiA1 PRO 251 HD2 -0.12 0.19 0.19 -0.04 3.68 3.90 1wgiA1 PRO 251 HD3 -0.09 0.21 0.30 -0.04 3.65 4.02 1wgiA1 THR 252 H -0.05 0.11 -0.33 -0.55 8.28 7.46 1wgiA1 THR 252 HA -0.02 0.24 0.83 -0.75 4.39 4.69 1wgiA1 THR 252 HB -0.06 -0.12 -0.15 -0.04 4.32 3.94 1wgiA1 THR 252 HG23 -0.07 -0.02 -0.11 -0.04 1.22 0.98 1wgiA1 TYR 253 H 0.12 0.43 -0.26 -0.55 8.29 8.03 1wgiA1 TYR 253 HA -0.01 -0.04 0.35 -0.75 4.56 4.10 1wgiA1 TYR 253 HB2 -0.02 0.23 0.09 -0.04 3.06 3.32 1wgiA1 TYR 253 HB3 -0.02 0.14 0.08 -0.04 2.98 3.14 1wgiA1 TYR 253 HD2 0.00 -0.09 -0.34 -0.04 7.15 6.69 1wgiA1 TYR 253 HE2 0.01 0.03 -0.40 -0.04 6.85 6.45 1wgiA1 SER 254 H -0.63 0.37 0.26 -0.55 8.46 7.91 1wgiA1 SER 254 HA -0.27 0.01 0.55 -0.75 4.49 4.02 1wgiA1 SER 254 HB2 -0.09 0.27 -0.03 -0.04 3.95 4.07 1wgiA1 SER 254 HB3 -0.11 0.02 0.04 -0.04 3.93 3.83 1wgiA1 LYS 255 H -0.37 0.21 0.14 -0.55 8.42 7.85 1wgiA1 LYS 255 HA -0.21 0.12 0.48 -0.75 4.32 3.96 1wgiA1 LYS 255 HB2 -0.08 -0.03 0.16 -0.04 1.87 1.87 1wgiA1 LYS 255 HB3 -0.06 0.05 0.02 -0.04 1.79 1.77 1wgiA1 LYS 255 HG2 -0.04 0.10 0.11 -0.04 1.46 1.59 1wgiA1 LYS 255 HG3 -0.03 -0.03 0.07 -0.04 1.46 1.43 1wgiA1 LYS 255 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 1wgiA1 LYS 255 HD3 0.09 0.03 0.03 -0.04 1.68 1.79 1wgiA1 LYS 255 HE2 0.02 -0.03 0.02 -0.04 2.99 2.97 1wgiA1 LYS 255 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 1wgiA1 ALA 256 H -0.10 0.06 -0.18 -0.55 8.40 7.63 1wgiA1 ALA 256 HA -0.05 0.07 0.28 -0.75 4.34 3.89 1wgiA1 ALA 256 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 1wgiA1 ALA 257 H -0.09 0.28 -0.50 -0.55 8.40 7.55 1wgiA1 ALA 257 HA -0.04 0.01 0.28 -0.75 4.34 3.84 1wgiA1 ALA 257 HB3 -0.04 0.01 -0.02 -0.04 1.41 1.31 1wgiA1 SER 258 H -0.05 0.27 -0.14 -0.55 8.46 7.99 1wgiA1 SER 258 HA -0.05 0.05 0.29 -0.75 4.49 4.03 1wgiA1 SER 258 HB2 -0.04 -0.01 0.15 -0.04 3.95 4.01 1wgiA1 SER 258 HB3 -0.03 -0.02 0.07 -0.04 3.93 3.91 1wgiA1 ASP 259 H -0.04 0.16 -0.19 -0.55 8.40 7.79 1wgiA1 ASP 259 HA -0.04 0.08 0.36 -0.75 4.63 4.27 1wgiA1 ASP 259 HB2 -0.03 0.07 0.05 -0.04 2.71 2.76 1wgiA1 ASP 259 HB3 -0.03 -0.04 0.08 -0.04 2.70 2.68 1wgiA1 ALA 260 H -0.05 0.40 -0.35 -0.55 8.40 7.86 1wgiA1 ALA 260 HA -0.04 0.04 0.51 -0.75 4.34 4.09 1wgiA1 ALA 260 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.36 1wgiA1 ILE 261 H -0.12 0.37 -0.19 -0.55 8.25 7.76 1wgiA1 ILE 261 HA -0.16 0.04 0.61 -0.75 4.18 3.91 1wgiA1 ILE 261 HB -0.29 0.11 0.13 -0.04 1.89 1.79 1wgiA1 ILE 261 HG12 -0.78 -0.05 -0.04 -0.04 1.49 0.57 1wgiA1 ILE 261 HG13 -0.41 -0.01 -0.02 -0.04 1.21 0.73 1wgiA1 ILE 261 HG23 -0.72 0.01 -0.17 -0.04 0.93 0.01 1wgiA1 ILE 261 HD13 -0.10 -0.04 -0.15 -0.04 0.88 0.55 1wgiA1 PRO 262 HA -0.04 0.06 0.39 -0.51 4.44 4.34 1wgiA1 PRO 262 HB2 -0.00 0.06 0.01 -0.04 2.28 2.30 1wgiA1 PRO 262 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 1wgiA1 PRO 262 HG2 -0.01 0.02 0.02 -0.04 2.03 2.02 1wgiA1 PRO 262 HG3 0.02 -0.02 0.06 -0.04 2.03 2.05 1wgiA1 PRO 262 HD2 -0.14 0.03 0.23 -0.04 3.68 3.75 1wgiA1 PRO 262 HD3 -0.05 0.19 0.25 -0.04 3.65 4.00 1wgiA1 PRO 263 HA -0.02 0.06 0.45 -0.51 4.44 4.42 1wgiA1 PRO 263 HB2 -0.00 0.06 -0.01 -0.04 2.28 2.28 1wgiA1 PRO 263 HB3 -0.01 0.02 0.12 -0.04 2.02 2.10 1wgiA1 PRO 263 HG2 0.00 0.01 -0.00 -0.04 2.03 2.00 1wgiA1 PRO 263 HG3 -0.00 -0.00 0.05 -0.04 2.03 2.03 1wgiA1 PRO 263 HD2 -0.01 0.04 0.21 -0.04 3.68 3.87 1wgiA1 PRO 263 HD3 -0.02 0.17 0.17 -0.04 3.65 3.93 1wgiA1 ALA 264 H 0.01 0.06 0.14 -0.55 8.40 8.07 1wgiA1 ALA 264 HA 0.04 0.19 0.35 -0.75 4.34 4.16 1wgiA1 ALA 264 HB3 0.02 -0.03 0.18 -0.04 1.41 1.54 1wgiA1 SER 265 H 0.04 0.48 0.37 -0.55 8.46 8.81 1wgiA1 SER 265 HA 0.03 0.15 0.82 -0.75 4.49 4.73 1wgiA1 SER 265 HB2 0.03 0.14 -0.00 -0.04 3.95 4.08 1wgiA1 SER 265 HB3 0.04 -0.09 0.27 -0.04 3.93 4.11 1wgiA1 LEU 266 H 0.03 0.14 -0.16 -0.55 8.37 7.84 1wgiA1 LEU 266 HA 0.06 0.10 0.39 -0.75 4.35 4.15 1wgiA1 LEU 266 HB2 0.03 -0.01 0.09 -0.04 1.64 1.71 1wgiA1 LEU 266 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.58 1wgiA1 LEU 266 HG 0.06 -0.01 -0.00 -0.04 1.64 1.65 1wgiA1 LEU 266 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 1wgiA1 LEU 266 HD23 0.06 0.01 -0.01 -0.04 0.89 0.91 1wgiA1 LYS 267 H 0.07 0.33 0.16 -0.55 8.42 8.42 1wgiA1 LYS 267 HA 0.03 0.13 0.69 -0.75 4.32 4.42 1wgiA1 LYS 267 HB2 0.06 -0.06 -0.26 -0.04 1.87 1.57 1wgiA1 LYS 267 HB3 0.04 0.00 0.02 -0.04 1.79 1.81 1wgiA1 LYS 267 HG2 0.03 0.02 -0.09 -0.04 1.46 1.38 1wgiA1 LYS 267 HG3 0.05 0.18 -0.45 -0.04 1.46 1.19 1wgiA1 LYS 267 HD2 0.05 -0.14 -0.10 -0.04 1.69 1.47 1wgiA1 LYS 267 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 1wgiA1 LYS 267 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 1wgiA1 LYS 267 HE3 0.04 0.09 -0.04 -0.04 2.99 3.05 1wgiA1 ALA 268 H 0.03 0.12 0.09 -0.55 8.40 8.09 1wgiA1 ALA 268 HA 0.02 0.03 0.54 -0.75 4.34 4.17 1wgiA1 ALA 268 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1wgiA1 ASP 269 H 0.01 0.06 0.17 -0.55 8.40 8.09 1wgiA1 ASP 269 HA -0.02 -0.10 0.36 -0.75 4.63 4.11 1wgiA1 ASP 269 HB2 0.00 -0.05 0.06 -0.04 2.71 2.69 1wgiA1 ASP 269 HB3 -0.01 0.16 -0.06 -0.04 2.70 2.76 1wgiA1 ALA 270 H -0.01 0.55 0.12 -0.55 8.40 8.52 1wgiA1 ALA 270 HA 0.01 0.06 0.60 -0.75 4.34 4.26 1wgiA1 ALA 270 HB3 0.02 -0.00 0.06 -0.04 1.41 1.45 1wgiA1 PRO 271 HA -0.00 0.04 0.47 -0.51 4.44 4.44 1wgiA1 PRO 271 HB2 -0.00 -0.02 -0.07 -0.04 2.28 2.14 1wgiA1 PRO 271 HB3 -0.01 0.01 0.06 -0.04 2.02 2.05 1wgiA1 PRO 271 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 1wgiA1 PRO 271 HG3 0.00 0.06 0.05 -0.04 2.03 2.11 1wgiA1 PRO 271 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 1wgiA1 PRO 271 HD3 0.01 0.14 0.24 -0.04 3.65 4.00 1wgiA1 ILE 272 H -0.03 0.14 0.14 -0.55 8.25 7.95 1wgiA1 ILE 272 HA -0.06 0.15 0.74 -0.75 4.18 4.27 1wgiA1 ILE 272 HB -0.10 -0.01 0.06 -0.04 1.89 1.79 1wgiA1 ILE 272 HG12 0.08 0.04 -0.06 -0.04 1.49 1.50 1wgiA1 ILE 272 HG13 0.01 0.04 -0.07 -0.04 1.21 1.15 1wgiA1 ILE 272 HG23 -0.57 0.03 -0.07 -0.04 0.93 0.29 1wgiA1 ILE 272 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.86 1wgiA1 ASP 273 H -0.14 0.15 0.11 -0.55 8.40 7.97 1wgiA1 ASP 273 HA -0.05 0.05 0.38 -0.75 4.63 4.27 1wgiA1 ASP 273 HB2 -0.04 0.10 0.14 -0.04 2.71 2.87 1wgiA1 ASP 273 HB3 -0.11 -0.02 0.05 -0.04 2.70 2.57 1wgiA1 LYS 274 H -0.04 0.15 0.19 -0.55 8.42 8.17 1wgiA1 LYS 274 HA -0.05 0.14 0.35 -0.75 4.32 4.00 1wgiA1 LYS 274 HB2 -0.03 0.03 0.08 -0.04 1.87 1.90 1wgiA1 LYS 274 HB3 -0.03 0.05 0.15 -0.04 1.79 1.92 1wgiA1 LYS 274 HG2 -0.02 -0.03 0.12 -0.04 1.46 1.49 1wgiA1 LYS 274 HG3 -0.02 0.00 -0.05 -0.04 1.46 1.35 1wgiA1 LYS 274 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 1wgiA1 LYS 274 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 1wgiA1 LYS 274 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1wgiA1 LYS 274 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1wgiA1 SER 275 H -0.03 0.06 -0.30 -0.55 8.46 7.64 1wgiA1 SER 275 HA -0.00 0.05 0.33 -0.75 4.49 4.12 1wgiA1 SER 275 HB2 0.04 0.07 0.03 -0.04 3.95 4.05 1wgiA1 SER 275 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 1wgiA1 ILE 276 H -0.09 0.36 -0.46 -0.55 8.25 7.51 1wgiA1 ILE 276 HA 0.02 0.09 0.40 -0.75 4.18 3.93 1wgiA1 ILE 276 HB -0.20 0.08 -0.03 -0.04 1.89 1.70 1wgiA1 ILE 276 HG12 -0.29 -0.05 -0.04 -0.04 1.49 1.08 1wgiA1 ILE 276 HG13 -0.94 -0.05 -0.06 -0.04 1.21 0.12 1wgiA1 ILE 276 HG23 -0.09 -0.00 -0.05 -0.04 0.93 0.75 1wgiA1 ILE 276 HD13 -0.02 0.02 -0.16 -0.04 0.88 0.67 1wgiA1 ASP 277 H -0.04 0.45 -0.29 -0.55 8.40 7.97 1wgiA1 ASP 277 HA -0.04 0.00 0.31 -0.75 4.63 4.15 1wgiA1 ASP 277 HB2 -0.04 0.04 0.08 -0.04 2.71 2.75 1wgiA1 ASP 277 HB3 -0.07 -0.07 -0.07 -0.04 2.70 2.45 1wgiA1 LYS 278 H 0.00 0.16 -0.23 -0.55 8.42 7.79 1wgiA1 LYS 278 HA -0.00 -0.10 0.36 -0.75 4.32 3.82 1wgiA1 LYS 278 HB2 -0.05 -0.05 0.11 -0.04 1.87 1.83 1wgiA1 LYS 278 HB3 -0.02 0.08 0.03 -0.04 1.79 1.85 1wgiA1 LYS 278 HG2 -0.62 0.07 -0.35 -0.04 1.46 0.52 1wgiA1 LYS 278 HG3 -0.18 -0.06 0.01 -0.04 1.46 1.19 1wgiA1 LYS 278 HD2 -0.14 -0.05 0.00 -0.04 1.69 1.47 1wgiA1 LYS 278 HD3 -0.44 0.02 -0.06 -0.04 1.68 1.16 1wgiA1 LYS 278 HE2 -0.19 -0.03 -0.01 -0.04 2.99 2.71 1wgiA1 LYS 278 HE3 -0.19 -0.03 -0.02 -0.04 2.99 2.71 1wgiA1 TRP 279 H 0.18 0.06 0.18 -0.55 7.97 7.84 1wgiA1 TRP 279 HA 0.05 0.24 0.75 -0.75 4.62 4.90 1wgiA1 TRP 279 HB2 0.03 -0.03 0.11 -0.04 3.23 3.30 1wgiA1 TRP 279 HB3 0.01 -0.07 -0.00 -0.04 3.23 3.13 1wgiA1 TRP 279 HD1 0.03 0.06 -0.32 -0.04 7.22 6.95 1wgiA1 TRP 279 HE1 -0.01 0.42 -0.38 -0.04 10.20 10.19 1wgiA1 TRP 279 HE3 0.15 -0.03 -0.04 -0.04 7.59 7.63 1wgiA1 TRP 279 HZ2 -0.13 0.17 -0.26 -0.04 7.44 7.18 1wgiA1 TRP 279 HZ3 0.16 -0.04 -0.04 -0.04 7.13 7.17 1wgiA1 TRP 279 HH2 0.08 -0.01 -0.05 -0.04 7.19 7.16 1wgiA1 PHE 280 H 0.46 0.89 0.39 -0.55 8.34 9.53 1wgiA1 PHE 280 HA 0.14 0.11 0.81 -0.75 4.62 4.93 1wgiA1 PHE 280 HB2 0.04 0.08 0.12 -0.04 3.15 3.35 1wgiA1 PHE 280 HB3 0.03 -0.03 -0.09 -0.04 3.06 2.93 1wgiA1 PHE 280 HD2 0.07 0.11 -0.05 -0.04 7.28 7.38 1wgiA1 PHE 280 HE2 0.04 0.02 -0.04 -0.04 7.38 7.36 1wgiA1 PHE 280 HZ 0.04 -0.01 -0.04 -0.04 7.32 7.27 1wgiA1 PHE 281 H 0.32 0.21 0.07 -0.55 8.34 8.39 1wgiA1 PHE 281 HA -0.01 0.16 0.88 -0.75 4.62 4.91 1wgiA1 PHE 281 HB2 -0.09 -0.01 0.17 -0.04 3.15 3.18 1wgiA1 PHE 281 HB3 -0.13 0.00 0.03 -0.04 3.06 2.92 1wgiA1 PHE 281 HD2 -0.34 0.03 -0.08 -0.04 7.28 6.86 1wgiA1 PHE 281 HE2 -1.09 0.01 -0.07 -0.04 7.38 6.20 1wgiA1 PHE 281 HZ -0.66 -0.01 -0.06 -0.04 7.32 6.55 1wgiA1 ILE 282 H 0.05 0.31 -0.05 -0.55 8.25 8.01 1wgiA1 ILE 282 HA 0.07 0.13 0.77 -0.75 4.18 4.39 1wgiA1 ILE 282 HB 0.01 0.03 0.11 -0.04 1.89 2.01 1wgiA1 ILE 282 HG12 0.07 -0.02 -0.24 -0.04 1.49 1.26 1wgiA1 ILE 282 HG13 -0.03 0.07 -0.09 -0.04 1.21 1.11 1wgiA1 ILE 282 HG23 0.00 0.00 -0.07 -0.04 0.93 0.82 1wgiA1 ILE 282 HD13 0.10 0.03 -0.25 -0.04 0.88 0.72 1wgiA1 SER 283 H 0.05 0.29 -0.04 -0.55 8.46 8.21 1wgiA1 SER 283 HA 0.04 0.27 0.66 -0.75 4.49 4.71 1wgiA1 SER 283 HB2 0.06 0.01 -0.23 -0.04 3.95 3.75 1wgiA1 SER 283 HB3 0.03 0.00 0.01 -0.04 3.93 3.93