============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 12 0.840 56.849 13.910 17.109 -99.200 -91.000 PHE 32 1.000 44.225 4.893 23.068 -99.200 -91.000 HIS 33 0.900 39.481 9.802 28.976 -99.200 -91.000 TYR 50 0.840 50.163 9.000 8.728 -99.200 -91.000 TYR 60 0.840 44.154 -5.440 11.309 -99.200 -91.000 PHE 73 1.000 39.947 8.284 6.328 -99.200 -91.000 PHE 74 1.000 46.028 10.654 11.751 -99.200 -91.000 TYR 90 0.840 37.623 16.051 1.176 -99.200 -91.000 TYR 98 0.840 41.742 4.582 2.191 -99.200 -91.000 TYR 147 0.840 37.274 2.969 9.113 -99.200 -91.000 HIS 162 0.900 28.774 14.307 23.370 -99.200 -91.000 TYR 188 0.840 29.201 9.074 22.375 -99.200 -91.000 HIS 196 0.900 47.578 11.566 35.534 -99.200 -91.000 TYR 198 0.840 48.343 3.768 29.403 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sgwA1 SER 1 HA -0.09 -0.10 0.26 -0.75 4.49 3.80 1sgwA1 LYS 2 H -0.14 0.09 0.19 -0.55 8.42 8.02 1sgwA1 LYS 2 HA 0.05 0.35 1.05 -0.75 4.32 5.02 1sgwA1 LYS 2 HB2 -0.03 -0.11 0.07 -0.04 1.87 1.77 1sgwA1 LYS 2 HB3 0.01 -0.00 -0.07 -0.04 1.79 1.69 1sgwA1 LYS 2 HG2 0.01 0.13 -0.12 -0.04 1.46 1.44 1sgwA1 LYS 2 HG3 -0.01 0.00 -0.22 -0.04 1.46 1.19 1sgwA1 LEU 3 H 0.11 0.76 0.35 -0.55 8.37 9.04 1sgwA1 LEU 3 HA 0.18 0.19 1.02 -0.75 4.35 4.99 1sgwA1 LEU 3 HB2 0.21 0.04 0.01 -0.04 1.64 1.86 1sgwA1 LEU 3 HB3 0.11 -0.05 0.16 -0.04 1.64 1.83 1sgwA1 LEU 3 HG 0.08 -0.02 -0.26 -0.04 1.64 1.40 1sgwA1 LEU 3 HD13 0.11 0.03 -0.18 -0.04 0.93 0.85 1sgwA1 LEU 3 HD23 0.06 -0.00 -0.11 -0.04 0.89 0.80 1sgwA1 GLU 4 H 0.06 0.77 0.33 -0.55 8.60 9.21 1sgwA1 GLU 4 HA 0.04 0.21 1.09 -0.75 4.29 4.87 1sgwA1 GLU 4 HB2 0.02 -0.06 0.16 -0.04 2.09 2.17 1sgwA1 GLU 4 HB3 0.02 0.02 -0.05 -0.04 1.99 1.94 1sgwA1 GLU 4 HG2 0.01 -0.02 -0.17 -0.04 2.34 2.12 1sgwA1 GLU 4 HG3 0.00 -0.02 -0.05 -0.04 2.34 2.23 1sgwA1 ILE 5 H 0.03 0.82 0.38 -0.55 8.25 8.94 1sgwA1 ILE 5 HA 0.00 0.26 1.06 -0.75 4.18 4.74 1sgwA1 ILE 5 HB 0.03 -0.09 0.13 -0.04 1.89 1.91 1sgwA1 ILE 5 HG12 0.01 0.05 -0.06 -0.04 1.49 1.44 1sgwA1 ILE 5 HG13 0.05 -0.04 -0.32 -0.04 1.21 0.86 1sgwA1 ILE 5 HG23 -0.05 0.05 -0.15 -0.04 0.93 0.74 1sgwA1 ILE 5 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.78 1sgwA1 ARG 6 H -0.01 0.72 0.32 -0.55 8.46 8.94 1sgwA1 ARG 6 HA -0.00 0.10 1.06 -0.75 4.34 4.74 1sgwA1 ARG 6 HB2 -0.01 -0.03 0.09 -0.04 1.90 1.91 1sgwA1 ARG 6 HB3 -0.00 0.01 -0.03 -0.04 1.80 1.73 1sgwA1 ARG 6 HG2 0.01 0.07 -0.24 -0.04 1.67 1.47 1sgwA1 ARG 6 HG3 0.00 -0.01 -0.40 -0.04 1.67 1.23 1sgwA1 ARG 6 HD2 -0.00 -0.01 -0.11 -0.04 3.22 3.07 1sgwA1 ARG 6 HD3 0.00 0.00 -0.08 -0.04 3.22 3.11 1sgwA1 ASP 7 H -0.01 0.17 0.01 -0.55 8.40 8.03 1sgwA1 ASP 7 HA -0.01 -0.00 0.11 -0.75 4.63 3.98 1sgwA1 ASP 7 HB2 -0.01 0.08 -0.08 -0.04 2.71 2.65 1sgwA1 ASP 7 HB3 -0.01 -0.01 0.12 -0.04 2.70 2.76 1sgwA1 LEU 8 H -0.06 0.57 -0.14 -0.55 8.37 8.19 1sgwA1 LEU 8 HA -0.05 0.38 0.44 -0.75 4.35 4.37 1sgwA1 LEU 8 HB2 -0.07 0.01 -0.07 -0.04 1.64 1.47 1sgwA1 LEU 8 HB3 -0.12 -0.09 0.02 -0.04 1.64 1.40 1sgwA1 LEU 8 HG -0.11 -0.05 -0.43 -0.04 1.64 1.01 1sgwA1 LEU 8 HD13 -0.07 0.08 -0.09 -0.04 0.93 0.81 1sgwA1 LEU 8 HD23 -0.13 -0.02 -0.16 -0.04 0.89 0.54 1sgwA1 SER 9 H -0.05 0.56 0.34 -0.55 8.46 8.77 1sgwA1 SER 9 HA -0.06 0.30 0.99 -0.75 4.49 4.97 1sgwA1 SER 9 HB2 -0.03 -0.05 0.08 -0.04 3.95 3.91 1sgwA1 SER 9 HB3 -0.03 0.03 0.02 -0.04 3.93 3.91 1sgwA1 VAL 10 H -0.06 0.56 0.32 -0.55 8.24 8.51 1sgwA1 VAL 10 HA -0.09 0.20 1.03 -0.75 4.13 4.51 1sgwA1 VAL 10 HB -0.12 0.05 -0.11 -0.04 2.12 1.90 1sgwA1 VAL 10 HG13 -0.13 0.02 -0.28 -0.04 0.97 0.54 1sgwA1 VAL 10 HG23 -0.09 -0.03 -0.14 -0.04 0.95 0.66 1sgwA1 GLY 11 H -0.15 0.41 0.15 -0.55 8.43 8.30 1sgwA1 GLY 11 HA2 -0.01 -0.07 0.33 -0.51 4.01 3.75 1sgwA1 GLY 11 HA3 -0.00 0.28 0.50 -0.51 4.01 4.27 1sgwA1 TYR 12 H 0.22 0.08 0.11 -0.55 8.29 8.15 1sgwA1 TYR 12 HA -0.01 0.24 0.80 -0.75 4.56 4.83 1sgwA1 TYR 12 HB2 -0.01 -0.11 0.18 -0.04 3.06 3.09 1sgwA1 TYR 12 HB3 -0.01 0.06 0.02 -0.04 2.98 3.01 1sgwA1 TYR 12 HD2 -0.01 0.00 -0.02 -0.04 7.15 7.09 1sgwA1 TYR 12 HE2 -0.01 -0.03 -0.07 -0.04 6.85 6.70 1sgwA1 ASP 13 H 0.14 -0.04 0.16 -0.55 8.40 8.10 1sgwA1 ASP 13 HA 0.04 0.25 0.85 -0.75 4.63 5.02 1sgwA1 ASP 13 HB2 0.05 -0.09 0.15 -0.04 2.71 2.78 1sgwA1 ASP 13 HB3 0.03 0.04 -0.00 -0.04 2.70 2.72 1sgwA1 LYS 14 H 0.05 -0.05 0.14 -0.55 8.42 8.01 1sgwA1 LYS 14 HA 0.01 0.27 0.78 -0.75 4.32 4.63 1sgwA1 PRO 15 HA -0.00 0.17 0.53 -0.51 4.44 4.63 1sgwA1 PRO 15 HB2 -0.00 0.03 -0.16 -0.04 2.28 2.11 1sgwA1 PRO 15 HB3 -0.01 0.00 -0.03 -0.04 2.02 1.94 1sgwA1 PRO 15 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 1sgwA1 PRO 15 HG3 -0.00 0.06 0.00 -0.04 2.03 2.04 1sgwA1 PRO 15 HD2 0.01 0.07 0.18 -0.04 3.68 3.89 1sgwA1 PRO 15 HD3 0.00 0.20 0.09 -0.04 3.65 3.90 1sgwA1 VAL 16 H 0.00 0.57 0.47 -0.55 8.24 8.74 1sgwA1 VAL 16 HA 0.02 0.19 0.98 -0.75 4.13 4.56 1sgwA1 VAL 16 HB 0.03 0.06 0.07 -0.04 2.12 2.25 1sgwA1 VAL 16 HG13 0.05 -0.00 -0.03 -0.04 0.97 0.95 1sgwA1 VAL 16 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.92 1sgwA1 LEU 17 H -0.01 0.23 0.30 -0.55 8.37 8.35 1sgwA1 LEU 17 HA 0.03 0.40 0.75 -0.75 4.35 4.78 1sgwA1 LEU 17 HB2 -0.07 -0.14 0.03 -0.04 1.64 1.43 1sgwA1 LEU 17 HB3 -0.03 0.06 -0.04 -0.04 1.64 1.58 1sgwA1 LEU 17 HG 0.00 -0.02 -0.33 -0.04 1.64 1.25 1sgwA1 LEU 17 HD13 -0.08 -0.06 -0.19 -0.04 0.93 0.56 1sgwA1 LEU 17 HD23 0.07 0.02 -0.11 -0.04 0.89 0.84 1sgwA1 GLU 18 H 0.07 0.68 0.27 -0.55 8.60 9.07 1sgwA1 GLU 18 HA -0.02 0.12 0.99 -0.75 4.29 4.62 1sgwA1 GLU 18 HB2 0.03 0.00 -0.10 -0.04 2.09 1.98 1sgwA1 GLU 18 HB3 0.01 0.00 -0.01 -0.04 1.99 1.94 1sgwA1 GLU 18 HG2 -0.00 -0.01 -0.15 -0.04 2.34 2.13 1sgwA1 GLU 18 HG3 0.01 -0.10 -0.63 -0.04 2.34 1.58 1sgwA1 ARG 19 H -0.01 0.15 -0.13 -0.55 8.46 7.92 1sgwA1 ARG 19 HA 0.01 -0.05 0.14 -0.75 4.34 3.69 1sgwA1 ARG 19 HB2 0.14 0.23 -0.00 -0.04 1.90 2.23 1sgwA1 ARG 19 HB3 0.08 -0.04 0.14 -0.04 1.80 1.94 1sgwA1 ARG 19 HG2 0.03 -0.01 -0.05 -0.04 1.67 1.59 1sgwA1 ARG 19 HG3 0.03 -0.09 -0.28 -0.04 1.67 1.29 1sgwA1 ARG 19 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 1sgwA1 ARG 19 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.11 1sgwA1 ILE 20 H -0.13 0.46 -0.17 -0.55 8.25 7.87 1sgwA1 ILE 20 HA -0.37 0.18 0.65 -0.75 4.18 3.88 1sgwA1 ILE 20 HB -0.25 -0.04 0.01 -0.04 1.89 1.58 1sgwA1 ILE 20 HG12 -1.58 0.03 -0.17 -0.04 1.49 -0.27 1sgwA1 ILE 20 HG13 -0.46 0.07 -0.32 -0.04 1.21 0.46 1sgwA1 ILE 20 HG23 -0.27 -0.01 -0.25 -0.04 0.93 0.36 1sgwA1 ILE 20 HD13 -0.37 -0.02 -0.18 -0.04 0.88 0.27 1sgwA1 THR 21 H 0.01 0.35 0.14 -0.55 8.28 8.23 1sgwA1 THR 21 HA -0.00 0.31 0.79 -0.75 4.39 4.72 1sgwA1 THR 21 HB 0.04 0.05 0.16 -0.04 4.32 4.52 1sgwA1 THR 21 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 1sgwA1 MET 22 H 0.02 0.51 0.29 -0.55 8.47 8.75 1sgwA1 MET 22 HA 0.05 0.11 0.56 -0.75 4.52 4.48 1sgwA1 MET 22 HB2 0.06 0.06 -0.02 -0.04 2.15 2.21 1sgwA1 MET 22 HB3 0.08 0.11 0.01 -0.04 2.03 2.19 1sgwA1 MET 22 HG2 0.06 -0.11 -0.29 -0.04 2.63 2.25 1sgwA1 MET 22 HG3 0.11 0.01 -0.19 -0.04 2.56 2.45 1sgwA1 MET 22 HE3 -0.04 0.01 -0.13 -0.04 2.10 1.90 1sgwA1 THR 23 H 0.04 0.23 0.17 -0.55 8.28 8.16 1sgwA1 THR 23 HA 0.04 0.23 1.02 -0.75 4.39 4.93 1sgwA1 THR 23 HB 0.02 -0.01 0.17 -0.04 4.32 4.47 1sgwA1 THR 23 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 1sgwA1 ILE 24 H 0.06 0.78 0.33 -0.55 8.25 8.87 1sgwA1 ILE 24 HA 0.04 0.13 0.88 -0.75 4.18 4.47 1sgwA1 ILE 24 HB 0.08 -0.04 0.15 -0.04 1.89 2.04 1sgwA1 ILE 24 HG12 0.04 0.04 -0.16 -0.04 1.49 1.36 1sgwA1 ILE 24 HG13 0.07 -0.06 -0.29 -0.04 1.21 0.90 1sgwA1 ILE 24 HG23 0.06 0.03 -0.08 -0.04 0.93 0.89 1sgwA1 ILE 24 HD13 0.14 -0.01 -0.11 -0.04 0.88 0.86 1sgwA1 GLU 25 H 0.04 0.21 0.22 -0.55 8.60 8.52 1sgwA1 GLU 25 HA 0.05 0.28 1.03 -0.75 4.29 4.90 1sgwA1 GLU 25 HB2 0.03 -0.06 0.08 -0.04 2.09 2.10 1sgwA1 GLU 25 HB3 0.03 0.17 0.08 -0.04 1.99 2.23 1sgwA1 LYS 26 H 0.06 0.51 0.26 -0.55 8.42 8.69 1sgwA1 LYS 26 HA 0.07 0.02 0.42 -0.75 4.32 4.07 1sgwA1 LYS 26 HB2 0.09 -0.02 0.05 -0.04 1.87 1.95 1sgwA1 LYS 26 HB3 0.05 0.02 0.13 -0.04 1.79 1.95 1sgwA1 GLY 27 H 0.05 0.30 0.25 -0.55 8.43 8.49 1sgwA1 GLY 27 HA2 0.02 0.20 0.44 -0.51 4.01 4.16 1sgwA1 GLY 27 HA3 0.02 0.09 0.66 -0.51 4.01 4.27 1sgwA1 ASN 28 H 0.03 0.48 -0.27 -0.55 8.53 8.22 1sgwA1 ASN 28 HA 0.02 0.13 1.03 -0.75 4.76 5.18 1sgwA1 ASN 28 HB2 0.02 0.02 0.14 -0.04 2.88 3.01 1sgwA1 ASN 28 HB3 0.01 -0.05 0.03 -0.04 2.79 2.74 1sgwA1 ASN 28 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 1sgwA1 ASN 28 HD22 0.02 -0.04 -0.03 -0.04 7.74 7.64 1sgwA1 VAL 29 H 0.02 0.16 0.11 -0.55 8.24 7.98 1sgwA1 VAL 29 HA 0.03 0.22 0.49 -0.75 4.13 4.11 1sgwA1 VAL 29 HB 0.03 -0.18 0.17 -0.04 2.12 2.10 1sgwA1 VAL 29 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.73 1sgwA1 VAL 29 HG23 0.03 0.03 0.04 -0.04 0.95 1.01 1sgwA1 VAL 30 H -0.01 0.65 0.46 -0.55 8.24 8.79 1sgwA1 VAL 30 HA -0.12 0.22 1.06 -0.75 4.13 4.54 1sgwA1 VAL 30 HB -0.13 -0.02 0.25 -0.04 2.12 2.19 1sgwA1 VAL 30 HG13 -0.73 -0.04 -0.23 -0.04 0.97 -0.07 1sgwA1 VAL 30 HG23 -0.07 0.04 -0.01 -0.04 0.95 0.88 1sgwA1 ASN 31 H -0.12 0.79 0.29 -0.55 8.53 8.94 1sgwA1 ASN 31 HA 0.00 0.20 0.87 -0.75 4.76 5.08 1sgwA1 ASN 31 HB2 -0.02 -0.00 -0.06 -0.04 2.88 2.75 1sgwA1 ASN 31 HB3 -0.03 0.04 0.22 -0.04 2.79 2.99 1sgwA1 ASN 31 HD21 -0.08 0.34 -0.05 -0.04 7.03 7.20 1sgwA1 ASN 31 HD22 -0.10 -0.16 0.05 -0.04 7.74 7.49 1sgwA1 PHE 32 H 0.12 0.67 0.27 -0.55 8.34 8.84 1sgwA1 PHE 32 HA 0.07 0.21 0.87 -0.75 4.62 5.02 1sgwA1 PHE 32 HB2 0.07 0.02 0.21 -0.04 3.15 3.40 1sgwA1 PHE 32 HB3 0.05 -0.05 -0.02 -0.04 3.06 3.00 1sgwA1 PHE 32 HD2 0.06 0.06 -0.05 -0.04 7.28 7.31 1sgwA1 PHE 32 HE2 0.01 0.02 -0.12 -0.04 7.38 7.24 1sgwA1 PHE 32 HZ -0.01 0.01 -0.14 -0.04 7.32 7.14 1sgwA1 HIS 33 H -0.03 0.60 0.30 -0.55 8.41 8.73 1sgwA1 HIS 33 HA 0.11 0.33 1.14 -0.75 4.63 5.46 1sgwA1 HIS 33 HB2 0.05 -0.10 -0.46 -0.04 3.26 2.71 1sgwA1 HIS 33 HB3 0.05 0.03 -0.50 -0.04 3.20 2.74 1sgwA1 HIS 33 HD2 0.02 0.16 -0.22 -0.04 6.97 6.89 1sgwA1 HIS 33 HE1 0.02 0.04 -0.10 -0.04 7.75 7.67 1sgwA1 GLY 34 H 0.17 0.53 0.33 -0.55 8.43 8.92 1sgwA1 GLY 34 HA2 0.10 0.06 0.32 -0.51 4.01 3.99 1sgwA1 GLY 34 HA3 0.07 0.05 0.54 -0.51 4.01 4.16 1sgwA1 PRO 35 HA 0.05 0.04 0.55 -0.51 4.44 4.58 1sgwA1 PRO 35 HB2 0.03 0.16 -0.01 -0.04 2.28 2.42 1sgwA1 PRO 35 HB3 0.03 0.04 0.13 -0.04 2.02 2.19 1sgwA1 PRO 35 HG2 0.04 0.04 0.04 -0.04 2.03 2.10 1sgwA1 PRO 35 HG3 0.02 0.09 0.08 -0.04 2.03 2.18 1sgwA1 PRO 35 HD2 0.06 0.07 0.21 -0.04 3.68 3.98 1sgwA1 PRO 35 HD3 0.05 0.15 0.20 -0.04 3.65 4.01 1sgwA1 ASN 36 H 0.04 0.12 0.19 -0.55 8.53 8.34 1sgwA1 ASN 36 HA 0.05 -0.08 0.52 -0.75 4.76 4.49 1sgwA1 ASN 36 HB2 0.03 0.04 0.16 -0.04 2.88 3.07 1sgwA1 ASN 36 HB3 0.03 0.04 0.02 -0.04 2.79 2.84 1sgwA1 ASN 36 HD21 0.03 0.03 0.01 -0.04 7.03 7.06 1sgwA1 ASN 36 HD22 0.03 0.03 0.02 -0.04 7.74 7.77 1sgwA1 GLY 37 H 0.04 -0.04 0.19 -0.55 8.43 8.07 1sgwA1 GLY 37 HA2 0.03 -0.00 0.35 -0.51 4.01 3.88 1sgwA1 GLY 37 HA3 0.03 0.29 0.83 -0.51 4.01 4.65 1sgwA1 ILE 38 H 0.05 0.45 -0.03 -0.55 8.25 8.17 1sgwA1 ILE 38 HA 0.05 0.21 0.45 -0.75 4.18 4.13 1sgwA1 ILE 38 HB 0.06 0.10 0.04 -0.04 1.89 2.05 1sgwA1 ILE 38 HG12 0.06 0.02 -0.06 -0.04 1.49 1.47 1sgwA1 ILE 38 HG13 0.07 0.09 0.06 -0.04 1.21 1.38 1sgwA1 ILE 38 HG23 0.06 -0.03 -0.22 -0.04 0.93 0.70 1sgwA1 ILE 38 HD13 0.09 -0.01 -0.10 -0.04 0.88 0.82 1sgwA1 GLY 39 H 0.05 -0.14 -0.26 -0.55 8.43 7.53 1sgwA1 GLY 39 HA2 0.04 -0.01 0.18 -0.51 4.01 3.71 1sgwA1 GLY 39 HA3 0.02 0.38 0.82 -0.51 4.01 4.72 1sgwA1 LYS 40 H 0.05 0.06 -0.04 -0.55 8.42 7.93 1sgwA1 LYS 40 HA 0.02 0.17 0.33 -0.75 4.32 4.08 1sgwA1 LYS 40 HB2 0.08 -0.12 0.06 -0.04 1.87 1.84 1sgwA1 LYS 40 HB3 0.10 0.06 -0.06 -0.04 1.79 1.85 1sgwA1 LYS 40 HG2 0.12 0.12 -0.14 -0.04 1.46 1.52 1sgwA1 LYS 40 HG3 0.08 -0.06 -0.14 -0.04 1.46 1.29 1sgwA1 LYS 40 HD2 0.11 -0.08 -0.01 -0.04 1.69 1.68 1sgwA1 LYS 40 HD3 0.12 0.14 0.02 -0.04 1.68 1.92 1sgwA1 LYS 40 HE2 0.07 0.08 -0.45 -0.04 2.99 2.66 1sgwA1 LYS 40 HE3 0.07 -0.18 -0.08 -0.04 2.99 2.76 1sgwA1 THR 41 H 0.07 0.04 -0.11 -0.55 8.28 7.73 1sgwA1 THR 41 HA 0.13 0.12 0.38 -0.75 4.39 4.27 1sgwA1 THR 41 HB 0.09 -0.03 0.01 -0.04 4.32 4.35 1sgwA1 THR 41 HG23 0.14 0.03 -0.10 -0.04 1.22 1.25 1sgwA1 THR 42 H 0.06 -0.01 -0.37 -0.55 8.28 7.41 1sgwA1 THR 42 HA -0.00 0.09 0.27 -0.75 4.39 4.00 1sgwA1 THR 42 HB 0.01 0.12 0.02 -0.04 4.32 4.43 1sgwA1 THR 42 HG23 -0.10 0.02 -0.20 -0.04 1.22 0.90 1sgwA1 LEU 43 H -0.05 0.58 -0.23 -0.55 8.37 8.13 1sgwA1 LEU 43 HA -0.15 0.04 0.31 -0.75 4.35 3.80 1sgwA1 LEU 43 HB2 -0.20 0.02 -0.01 -0.04 1.64 1.41 1sgwA1 LEU 43 HB3 -0.17 0.07 0.09 -0.04 1.64 1.59 1sgwA1 LEU 43 HG -0.42 0.01 -0.32 -0.04 1.64 0.87 1sgwA1 LEU 43 HD13 -0.32 -0.01 -0.10 -0.04 0.93 0.47 1sgwA1 LEU 43 HD23 -1.07 -0.01 -0.13 -0.04 0.89 -0.35 1sgwA1 LEU 44 H -0.01 0.54 -0.16 -0.55 8.37 8.20 1sgwA1 LEU 44 HA 0.02 0.05 0.26 -0.75 4.35 3.93 1sgwA1 LEU 44 HB2 0.16 0.04 0.05 -0.04 1.64 1.85 1sgwA1 LEU 44 HB3 0.32 0.02 -0.18 -0.04 1.64 1.76 1sgwA1 LEU 44 HG 0.20 0.03 -0.16 -0.04 1.64 1.67 1sgwA1 LEU 44 HD13 0.13 0.01 -0.15 -0.04 0.93 0.88 1sgwA1 LEU 44 HD23 0.24 -0.03 -0.38 -0.04 0.89 0.68 1sgwA1 LYS 45 H -0.05 0.62 -0.23 -0.55 8.42 8.20 1sgwA1 LYS 45 HA -0.39 0.06 0.47 -0.75 4.32 3.71 1sgwA1 LYS 45 HB2 -0.08 0.09 0.03 -0.04 1.87 1.87 1sgwA1 LYS 45 HB3 -0.08 -0.05 -0.08 -0.04 1.79 1.54 1sgwA1 LYS 45 HG2 -0.36 0.01 -0.04 -0.04 1.46 1.04 1sgwA1 LYS 45 HG3 -0.04 -0.00 -0.03 -0.04 1.46 1.34 1sgwA1 THR 46 H -0.12 0.38 -0.37 -0.55 8.28 7.63 1sgwA1 THR 46 HA -0.12 0.20 0.56 -0.75 4.39 4.27 1sgwA1 THR 46 HB -0.12 0.06 0.08 -0.04 4.32 4.30 1sgwA1 THR 46 HG23 -0.11 0.02 -0.20 -0.04 1.22 0.90 1sgwA1 ILE 47 H -0.09 0.54 -0.03 -0.55 8.25 8.12 1sgwA1 ILE 47 HA -0.06 0.02 0.42 -0.75 4.18 3.80 1sgwA1 ILE 47 HB -0.01 0.05 0.05 -0.04 1.89 1.95 1sgwA1 ILE 47 HG12 -0.02 -0.04 -0.06 -0.04 1.49 1.33 1sgwA1 ILE 47 HG13 -0.09 0.06 -0.01 -0.04 1.21 1.13 1sgwA1 ILE 47 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1sgwA1 ILE 47 HD13 -0.02 -0.03 -0.16 -0.04 0.88 0.63 1sgwA1 SER 48 H -0.14 0.30 -0.52 -0.55 8.46 7.55 1sgwA1 SER 48 HA -0.14 0.12 0.35 -0.75 4.49 4.07 1sgwA1 SER 48 HB2 -0.32 -0.05 0.06 -0.04 3.95 3.60 1sgwA1 SER 48 HB3 -0.23 -0.02 0.07 -0.04 3.93 3.71 1sgwA1 THR 49 H -0.19 0.40 -0.70 -0.55 8.28 7.24 1sgwA1 THR 49 HA -0.17 0.13 0.22 -0.75 4.39 3.82 1sgwA1 THR 49 HB -0.17 -0.09 0.10 -0.04 4.32 4.12 1sgwA1 THR 49 HG23 -0.15 -0.01 -0.40 -0.04 1.22 0.61 1sgwA1 TYR 50 H -0.30 0.22 -0.29 -0.55 8.29 7.38 1sgwA1 TYR 50 HA -0.10 0.07 0.38 -0.75 4.56 4.17 1sgwA1 TYR 50 HB2 -0.23 -0.03 0.06 -0.04 3.06 2.83 1sgwA1 TYR 50 HB3 -0.11 -0.07 -0.00 -0.04 2.98 2.75 1sgwA1 TYR 50 HD2 -0.35 -0.03 -0.01 -0.04 7.15 6.72 1sgwA1 TYR 50 HE2 -0.16 -0.03 -0.02 -0.04 6.85 6.60 1sgwA1 LEU 51 H -0.08 0.33 -0.24 -0.55 8.37 7.84 1sgwA1 LEU 51 HA -0.09 0.12 0.76 -0.75 4.35 4.39 1sgwA1 LEU 51 HB2 -0.16 0.00 -0.23 -0.04 1.64 1.22 1sgwA1 LEU 51 HB3 -0.17 0.00 -0.21 -0.04 1.64 1.22 1sgwA1 LEU 51 HG -0.30 0.26 -0.07 -0.04 1.64 1.50 1sgwA1 LEU 51 HD13 -0.42 -0.02 -0.02 -0.04 0.93 0.43 1sgwA1 LEU 51 HD23 -0.59 -0.02 -0.15 -0.04 0.89 0.09 1sgwA1 LYS 52 H -0.09 0.10 0.10 -0.55 8.42 7.97 1sgwA1 LYS 52 HA -0.08 0.13 0.58 -0.75 4.32 4.19 1sgwA1 LYS 52 HB2 -0.05 -0.04 0.10 -0.04 1.87 1.84 1sgwA1 LYS 52 HB3 -0.06 -0.01 0.07 -0.04 1.79 1.74 1sgwA1 LYS 52 HG2 -0.05 0.28 -0.06 -0.04 1.46 1.58 1sgwA1 LYS 52 HG3 -0.05 -0.04 0.06 -0.04 1.46 1.39 1sgwA1 LYS 52 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.59 1sgwA1 LYS 52 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.59 1sgwA1 LYS 52 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.96 1sgwA1 LYS 52 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 1sgwA1 PRO 53 HA -0.09 -0.01 0.55 -0.51 4.44 4.38 1sgwA1 PRO 53 HB2 -0.05 0.03 -0.17 -0.04 2.28 2.05 1sgwA1 PRO 53 HB3 -0.06 0.07 -0.00 -0.04 2.02 1.99 1sgwA1 PRO 53 HG2 -0.05 0.01 0.02 -0.04 2.03 1.96 1sgwA1 PRO 53 HG3 -0.07 0.01 0.00 -0.04 2.03 1.93 1sgwA1 PRO 53 HD2 -0.06 0.05 0.20 -0.04 3.68 3.83 1sgwA1 PRO 53 HD3 -0.07 0.23 0.25 -0.04 3.65 4.02 1sgwA1 LEU 54 H -0.07 0.38 0.27 -0.55 8.37 8.41 1sgwA1 LEU 54 HA -0.04 0.17 0.67 -0.75 4.35 4.40 1sgwA1 LEU 54 HB2 -0.04 -0.08 -0.21 -0.04 1.64 1.27 1sgwA1 LEU 54 HB3 -0.03 -0.02 -0.11 -0.04 1.64 1.44 1sgwA1 LEU 54 HG -0.07 0.04 -0.23 -0.04 1.64 1.34 1sgwA1 LEU 54 HD13 -0.02 -0.05 -0.70 -0.04 0.93 0.12 1sgwA1 LEU 54 HD23 -0.03 0.05 -0.26 -0.04 0.89 0.62 1sgwA1 LYS 55 H -0.04 0.33 0.19 -0.55 8.42 8.35 1sgwA1 LYS 55 HA -0.03 0.13 0.56 -0.75 4.32 4.22 1sgwA1 GLY 56 H -0.02 0.06 0.14 -0.55 8.43 8.06 1sgwA1 GLY 56 HA2 -0.02 -0.03 0.35 -0.51 4.01 3.80 1sgwA1 GLY 56 HA3 -0.03 0.16 0.35 -0.51 4.01 3.98 1sgwA1 GLU 57 H -0.02 0.53 0.32 -0.55 8.60 8.88 1sgwA1 GLU 57 HA -0.03 0.17 0.86 -0.75 4.29 4.55 1sgwA1 GLU 57 HB2 -0.01 -0.01 0.01 -0.04 2.09 2.04 1sgwA1 GLU 57 HB3 -0.02 0.04 -0.30 -0.04 1.99 1.68 1sgwA1 GLU 57 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.27 1sgwA1 GLU 57 HG3 -0.01 -0.00 -0.27 -0.04 2.34 2.02 1sgwA1 ILE 58 H -0.02 0.23 0.18 -0.55 8.25 8.10 1sgwA1 ILE 58 HA 0.00 0.31 0.98 -0.75 4.18 4.72 1sgwA1 ILE 58 HB -0.03 -0.02 0.17 -0.04 1.89 1.97 1sgwA1 ILE 58 HG12 -0.03 -0.00 -0.07 -0.04 1.49 1.35 1sgwA1 ILE 58 HG13 -0.04 -0.13 -0.55 -0.04 1.21 0.46 1sgwA1 ILE 58 HG23 0.01 0.01 -0.09 -0.04 0.93 0.81 1sgwA1 ILE 58 HD13 -0.06 0.01 -0.17 -0.04 0.88 0.62 1sgwA1 ILE 59 H 0.03 0.71 0.29 -0.55 8.25 8.73 1sgwA1 ILE 59 HA 0.04 0.15 0.81 -0.75 4.18 4.43 1sgwA1 ILE 59 HB 0.02 -0.03 0.06 -0.04 1.89 1.90 1sgwA1 ILE 59 HG12 0.01 -0.06 -0.38 -0.04 1.49 1.01 1sgwA1 ILE 59 HG13 0.00 0.02 -0.18 -0.04 1.21 1.02 1sgwA1 ILE 59 HG23 0.00 -0.03 -0.43 -0.04 0.93 0.44 1sgwA1 ILE 59 HD13 0.00 0.04 -0.23 -0.04 0.88 0.65 1sgwA1 TYR 60 H 0.12 0.85 0.22 -0.55 8.29 8.93 1sgwA1 TYR 60 HA 0.00 0.21 1.08 -0.75 4.56 5.10 1sgwA1 TYR 60 HB2 -0.00 -0.03 -0.02 -0.04 3.06 2.97 1sgwA1 TYR 60 HB3 -0.01 0.06 0.11 -0.04 2.98 3.10 1sgwA1 TYR 60 HD2 0.00 -0.02 -0.09 -0.04 7.15 7.00 1sgwA1 TYR 60 HE2 0.01 0.00 -0.12 -0.04 6.85 6.71 1sgwA1 ASN 61 H -0.27 0.67 0.35 -0.55 8.53 8.74 1sgwA1 ASN 61 HA -0.20 -0.00 0.39 -0.75 4.76 4.19 1sgwA1 ASN 61 HB2 -0.54 0.11 -0.09 -0.04 2.88 2.33 1sgwA1 ASN 61 HB3 -0.24 0.01 0.24 -0.04 2.79 2.76 1sgwA1 ASN 61 HD21 -0.33 0.05 0.04 -0.04 7.03 6.76 1sgwA1 ASN 61 HD22 -0.46 0.04 -0.00 -0.04 7.74 7.28 1sgwA1 GLY 62 H -0.06 0.06 -0.38 -0.55 8.43 7.50 1sgwA1 GLY 62 HA2 -0.03 -0.05 0.18 -0.51 4.01 3.61 1sgwA1 GLY 62 HA3 -0.04 0.12 0.41 -0.51 4.01 3.99 1sgwA1 VAL 63 H -0.01 0.49 -0.43 -0.55 8.24 7.74 1sgwA1 VAL 63 HA 0.00 0.19 0.90 -0.75 4.13 4.47 1sgwA1 VAL 63 HB 0.05 0.12 0.05 -0.04 2.12 2.29 1sgwA1 VAL 63 HG13 0.03 0.03 -0.10 -0.04 0.97 0.88 1sgwA1 VAL 63 HG23 -0.01 0.03 -0.13 -0.04 0.95 0.80 1sgwA1 PRO 64 HA 0.01 0.12 0.57 -0.51 4.44 4.63 1sgwA1 PRO 64 HB2 -0.01 -0.07 0.08 -0.04 2.28 2.24 1sgwA1 PRO 64 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 1sgwA1 PRO 64 HG2 -0.01 0.05 0.10 -0.04 2.03 2.14 1sgwA1 PRO 64 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 1sgwA1 PRO 64 HD2 0.00 0.12 0.23 -0.04 3.68 3.99 1sgwA1 PRO 64 HD3 0.00 0.23 0.21 -0.04 3.65 4.05 1sgwA1 ILE 65 H 0.00 0.54 0.39 -0.55 8.25 8.63 1sgwA1 ILE 65 HA 0.02 0.08 0.25 -0.75 4.18 3.78 1sgwA1 ILE 65 HB 0.00 -0.03 0.01 -0.04 1.89 1.83 1sgwA1 ILE 65 HG12 -0.07 0.27 -0.01 -0.04 1.49 1.63 1sgwA1 ILE 65 HG13 -0.08 -0.04 -0.10 -0.04 1.21 0.95 1sgwA1 ILE 65 HG23 -0.05 0.02 0.06 -0.04 0.93 0.92 1sgwA1 ILE 65 HD13 -0.07 -0.02 -0.06 -0.04 0.88 0.69 1sgwA1 THR 66 H -0.03 0.04 -0.33 -0.55 8.28 7.42 1sgwA1 THR 66 HA -0.07 0.14 0.32 -0.75 4.39 4.02 1sgwA1 THR 66 HB -0.05 0.03 0.09 -0.04 4.32 4.35 1sgwA1 THR 66 HG23 -0.07 0.01 0.03 -0.04 1.22 1.16 1sgwA1 LYS 67 H -0.01 0.52 -0.38 -0.55 8.42 7.99 1sgwA1 LYS 67 HA -0.02 0.11 0.73 -0.75 4.32 4.39 1sgwA1 LYS 67 HB2 0.01 0.17 0.04 -0.04 1.87 2.05 1sgwA1 LYS 67 HB3 0.00 -0.02 0.13 -0.04 1.79 1.86 1sgwA1 LYS 67 HG2 -0.01 0.01 0.00 -0.04 1.46 1.42 1sgwA1 LYS 67 HG3 -0.01 -0.07 -0.02 -0.04 1.46 1.32 1sgwA1 LYS 67 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.65 1sgwA1 LYS 67 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 1sgwA1 LYS 67 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 1sgwA1 LYS 67 HE3 -0.00 0.01 0.04 -0.04 2.99 3.00 1sgwA1 VAL 68 H -0.02 0.54 -0.32 -0.55 8.24 7.89 1sgwA1 VAL 68 HA 0.00 0.18 0.91 -0.75 4.13 4.47 1sgwA1 VAL 68 HB 0.01 -0.07 0.16 -0.04 2.12 2.18 1sgwA1 VAL 68 HG13 0.11 0.00 -0.17 -0.04 0.97 0.88 1sgwA1 VAL 68 HG23 0.04 0.01 -0.03 -0.04 0.95 0.93 1sgwA1 LYS 69 H -0.05 0.23 -0.18 -0.55 8.42 7.86 1sgwA1 LYS 69 HA -0.10 0.13 0.39 -0.75 4.32 3.98 1sgwA1 LYS 69 HB2 -0.07 -0.04 0.08 -0.04 1.87 1.80 1sgwA1 LYS 69 HB3 -0.11 0.03 0.00 -0.04 1.79 1.67 1sgwA1 LYS 69 HG2 -0.17 0.06 0.05 -0.04 1.46 1.36 1sgwA1 LYS 69 HG3 -0.10 0.04 0.07 -0.04 1.46 1.44 1sgwA1 LYS 69 HD2 -0.08 -0.03 0.05 -0.04 1.69 1.59 1sgwA1 LYS 69 HD3 -0.12 -0.02 0.02 -0.04 1.68 1.51 1sgwA1 LYS 69 HE2 -0.13 -0.00 0.05 -0.04 2.99 2.87 1sgwA1 LYS 69 HE3 -0.07 0.12 0.12 -0.04 2.99 3.12 1sgwA1 GLY 70 H -0.04 0.08 -0.25 -0.55 8.43 7.67 1sgwA1 GLY 70 HA2 -0.07 0.12 0.40 -0.51 4.01 3.95 1sgwA1 GLY 70 HA3 -0.02 0.01 0.28 -0.51 4.01 3.76 1sgwA1 LYS 71 H -0.02 0.41 -0.49 -0.55 8.42 7.77 1sgwA1 LYS 71 HA 0.04 0.16 0.73 -0.75 4.32 4.49 1sgwA1 LYS 71 HB2 -0.10 0.18 0.08 -0.04 1.87 2.00 1sgwA1 LYS 71 HB3 -0.08 -0.14 0.20 -0.04 1.79 1.72 1sgwA1 LYS 71 HG2 0.04 0.06 -0.05 -0.04 1.46 1.47 1sgwA1 LYS 71 HG3 0.02 -0.08 -0.06 -0.04 1.46 1.30 1sgwA1 LYS 71 HD2 0.11 -0.00 0.02 -0.04 1.69 1.78 1sgwA1 LYS 71 HD3 0.13 -0.01 0.03 -0.04 1.68 1.79 1sgwA1 LYS 71 HE2 0.08 0.03 0.00 -0.04 2.99 3.06 1sgwA1 LYS 71 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.97 1sgwA1 ILE 72 H 0.02 0.48 -0.21 -0.55 8.25 7.99 1sgwA1 ILE 72 HA -0.10 0.21 0.93 -0.75 4.18 4.46 1sgwA1 ILE 72 HB -0.06 0.11 0.15 -0.04 1.89 2.05 1sgwA1 ILE 72 HG12 -0.14 -0.06 -0.12 -0.04 1.49 1.13 1sgwA1 ILE 72 HG13 -0.12 0.02 -0.14 -0.04 1.21 0.92 1sgwA1 ILE 72 HG23 -0.01 -0.04 -0.20 -0.04 0.93 0.64 1sgwA1 ILE 72 HD13 -0.13 -0.02 -0.12 -0.04 0.88 0.57 1sgwA1 PHE 73 H -0.02 0.76 0.37 -0.55 8.34 8.90 1sgwA1 PHE 73 HA 0.19 0.16 0.83 -0.75 4.62 5.05 1sgwA1 PHE 73 HB2 -0.28 0.01 -0.01 -0.04 3.15 2.83 1sgwA1 PHE 73 HB3 -0.12 -0.05 0.15 -0.04 3.06 3.00 1sgwA1 PHE 73 HD2 -0.12 -0.05 -0.30 -0.04 7.28 6.78 1sgwA1 PHE 73 HE2 0.04 -0.04 -0.17 -0.04 7.38 7.17 1sgwA1 PHE 73 HZ 0.05 -0.04 -0.10 -0.04 7.32 7.19 1sgwA1 PHE 74 H -0.09 0.24 0.10 -0.55 8.34 8.05 1sgwA1 PHE 74 HA 0.16 0.32 0.98 -0.75 4.62 5.32 1sgwA1 PHE 74 HB2 0.16 0.02 -0.03 -0.04 3.15 3.26 1sgwA1 PHE 74 HB3 0.17 0.00 0.10 -0.04 3.06 3.30 1sgwA1 PHE 74 HD2 0.04 0.06 -0.09 -0.04 7.28 7.25 1sgwA1 PHE 74 HE2 -0.03 -0.09 -0.17 -0.04 7.38 7.05 1sgwA1 PHE 74 HZ 0.02 -0.15 -0.10 -0.04 7.32 7.05 1sgwA1 LEU 75 H -0.15 0.63 0.35 -0.55 8.37 8.66 1sgwA1 LEU 75 HA -0.22 0.20 0.90 -0.75 4.35 4.48 1sgwA1 LEU 75 HB2 0.33 0.02 -0.03 -0.04 1.64 1.91 1sgwA1 LEU 75 HB3 0.02 -0.15 0.18 -0.04 1.64 1.65 1sgwA1 LEU 75 HG -0.04 0.24 -0.15 -0.04 1.64 1.65 1sgwA1 LEU 75 HD13 0.13 -0.00 0.01 -0.04 0.93 1.03 1sgwA1 LEU 75 HD23 0.06 -0.03 -0.10 -0.04 0.89 0.78 1sgwA1 PRO 76 HA -0.43 -0.02 0.48 -0.51 4.44 3.95 1sgwA1 PRO 76 HB2 -0.03 -0.19 0.04 -0.04 2.28 2.06 1sgwA1 PRO 76 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 1sgwA1 PRO 76 HG2 -0.08 0.13 0.02 -0.04 2.03 2.05 1sgwA1 PRO 76 HG3 -0.07 0.04 0.04 -0.04 2.03 1.99 1sgwA1 PRO 76 HD2 -0.16 0.14 0.21 -0.04 3.68 3.83 1sgwA1 PRO 76 HD3 -0.35 0.26 0.10 -0.04 3.65 3.62 1sgwA1 GLU 77 H 0.02 -0.03 0.13 -0.55 8.60 8.17 1sgwA1 GLU 77 HA -0.01 0.43 0.48 -0.75 4.29 4.43 1sgwA1 GLU 77 HB2 0.03 -0.03 0.00 -0.04 2.09 2.05 1sgwA1 GLU 77 HB3 0.05 -0.09 -0.05 -0.04 1.99 1.86 1sgwA1 GLU 77 HG2 0.05 -0.05 0.07 -0.04 2.34 2.37 1sgwA1 GLU 77 HG3 0.03 0.04 -0.18 -0.04 2.34 2.19 1sgwA1 GLU 78 H -0.00 -0.06 -0.17 -0.55 8.60 7.82 1sgwA1 GLU 78 HA -0.00 0.05 0.51 -0.75 4.29 4.10 1sgwA1 GLU 78 HB2 -0.00 0.02 -0.07 -0.04 2.09 2.00 1sgwA1 GLU 78 HB3 0.01 -0.04 0.01 -0.04 1.99 1.92 1sgwA1 GLU 78 HG2 -0.01 0.05 -0.13 -0.04 2.34 2.21 1sgwA1 GLU 78 HG3 -0.00 0.04 -0.16 -0.04 2.34 2.17 1sgwA1 ILE 79 H -0.01 0.12 0.03 -0.55 8.25 7.85 1sgwA1 ILE 79 HA -0.01 0.24 0.74 -0.75 4.18 4.39 1sgwA1 ILE 79 HB -0.02 -0.08 0.16 -0.04 1.89 1.91 1sgwA1 ILE 79 HG12 -0.01 0.12 -0.14 -0.04 1.49 1.42 1sgwA1 ILE 79 HG13 -0.01 0.03 -0.27 -0.04 1.21 0.93 1sgwA1 ILE 79 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.71 1sgwA1 ILE 79 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.72 1sgwA1 ILE 80 H -0.00 0.36 -0.08 -0.55 8.25 7.98 1sgwA1 ILE 80 HA -0.02 0.13 0.87 -0.75 4.18 4.42 1sgwA1 ILE 80 HB 0.00 0.04 0.02 -0.04 1.89 1.91 1sgwA1 ILE 80 HG12 -0.01 -0.14 -0.53 -0.04 1.49 0.78 1sgwA1 ILE 80 HG13 -0.00 0.01 -0.14 -0.04 1.21 1.04 1sgwA1 ILE 80 HG23 0.00 0.00 -0.13 -0.04 0.93 0.76 1sgwA1 ILE 80 HD13 -0.01 0.08 -0.06 -0.04 0.88 0.85 1sgwA1 VAL 81 H -0.04 0.24 0.08 -0.55 8.24 7.98 1sgwA1 VAL 81 HA -0.01 0.24 0.79 -0.75 4.13 4.40 1sgwA1 VAL 81 HB -0.41 0.07 -0.01 -0.04 2.12 1.73 1sgwA1 VAL 81 HG13 -0.23 -0.00 -0.31 -0.04 0.97 0.39 1sgwA1 VAL 81 HG23 -0.14 -0.02 -0.28 -0.04 0.95 0.47 1sgwA1 PRO 82 HA 0.01 0.06 0.59 -0.51 4.44 4.59 1sgwA1 PRO 82 HB2 0.05 -0.11 0.06 -0.04 2.28 2.23 1sgwA1 PRO 82 HB3 0.04 0.07 0.09 -0.04 2.02 2.18 1sgwA1 PRO 82 HG2 0.19 0.04 0.08 -0.04 2.03 2.31 1sgwA1 PRO 82 HG3 0.11 0.11 0.06 -0.04 2.03 2.27 1sgwA1 PRO 82 HD2 -0.04 0.11 0.18 -0.04 3.68 3.89 1sgwA1 PRO 82 HD3 0.14 0.23 0.18 -0.04 3.65 4.17 1sgwA1 ARG 83 H -0.01 0.18 0.20 -0.55 8.46 8.28 1sgwA1 ARG 83 HA -0.04 0.10 0.26 -0.75 4.34 3.92 1sgwA1 ARG 83 HB2 -0.01 0.01 0.14 -0.04 1.90 2.00 1sgwA1 ARG 83 HB3 -0.02 -0.01 0.09 -0.04 1.80 1.82 1sgwA1 ARG 83 HG2 -0.03 0.02 -0.02 -0.04 1.67 1.60 1sgwA1 ARG 83 HG3 -0.03 0.10 -0.11 -0.04 1.67 1.59 1sgwA1 ARG 83 HD2 -0.02 0.03 0.02 -0.04 3.22 3.21 1sgwA1 ARG 83 HD3 -0.01 -0.01 0.06 -0.04 3.22 3.22 1sgwA1 LYS 84 H 0.00 0.07 -0.13 -0.55 8.42 7.80 1sgwA1 LYS 84 HA 0.00 0.19 0.82 -0.75 4.32 4.58 1sgwA1 LYS 84 HB2 0.01 0.01 0.02 -0.04 1.87 1.87 1sgwA1 LYS 84 HB3 0.01 0.04 0.13 -0.04 1.79 1.92 1sgwA1 LYS 84 HG2 0.00 0.05 -0.06 -0.04 1.46 1.41 1sgwA1 LYS 84 HG3 0.00 -0.09 -0.05 -0.04 1.46 1.28 1sgwA1 LYS 84 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 1sgwA1 LYS 84 HD3 0.00 0.02 0.00 -0.04 1.68 1.67 1sgwA1 LYS 84 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1sgwA1 LYS 84 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1sgwA1 ILE 85 H 0.01 0.19 -0.31 -0.55 8.25 7.59 1sgwA1 ILE 85 HA 0.03 0.12 0.69 -0.75 4.18 4.26 1sgwA1 ILE 85 HB 0.06 -0.06 -0.00 -0.04 1.89 1.85 1sgwA1 ILE 85 HG12 0.11 0.06 -0.09 -0.04 1.49 1.52 1sgwA1 ILE 85 HG13 0.06 -0.03 0.01 -0.04 1.21 1.22 1sgwA1 ILE 85 HG23 0.08 0.13 -0.04 -0.04 0.93 1.06 1sgwA1 ILE 85 HD13 0.14 0.03 -0.17 -0.04 0.88 0.84 1sgwA1 SER 86 H 0.04 0.09 0.13 -0.55 8.46 8.17 1sgwA1 SER 86 HA 0.02 0.26 0.43 -0.75 4.49 4.43 1sgwA1 SER 86 HB2 0.02 0.11 -0.01 -0.04 3.95 4.03 1sgwA1 SER 86 HB3 0.02 0.10 0.04 -0.04 3.93 4.06 1sgwA1 VAL 87 H 0.02 0.54 0.07 -0.55 8.24 8.32 1sgwA1 VAL 87 HA 0.06 0.06 0.42 -0.75 4.13 3.91 1sgwA1 VAL 87 HB 0.03 0.03 0.13 -0.04 2.12 2.27 1sgwA1 VAL 87 HG13 0.04 -0.01 -0.20 -0.04 0.97 0.77 1sgwA1 VAL 87 HG23 0.00 0.07 -0.02 -0.04 0.95 0.97 1sgwA1 GLU 88 H 0.04 0.58 0.03 -0.55 8.60 8.71 1sgwA1 GLU 88 HA 0.05 0.09 0.37 -0.75 4.29 4.04 1sgwA1 GLU 88 HB2 0.03 -0.00 0.02 -0.04 2.09 2.10 1sgwA1 GLU 88 HB3 0.03 -0.03 0.08 -0.04 1.99 2.03 1sgwA1 GLU 88 HG2 0.03 0.16 0.05 -0.04 2.34 2.54 1sgwA1 GLU 88 HG3 0.03 -0.01 -0.08 -0.04 2.34 2.24 1sgwA1 ASP 89 H 0.06 0.07 -0.32 -0.55 8.40 7.66 1sgwA1 ASP 89 HA 0.04 0.08 0.36 -0.75 4.63 4.36 1sgwA1 ASP 89 HB2 0.06 -0.07 0.12 -0.04 2.71 2.77 1sgwA1 ASP 89 HB3 0.05 0.05 0.01 -0.04 2.70 2.77 1sgwA1 TYR 90 H 0.18 0.62 -0.19 -0.55 8.29 8.35 1sgwA1 TYR 90 HA 0.03 0.01 0.51 -0.75 4.56 4.35 1sgwA1 TYR 90 HB2 0.02 -0.01 0.03 -0.04 3.06 3.06 1sgwA1 TYR 90 HB3 0.02 0.12 0.11 -0.04 2.98 3.20 1sgwA1 TYR 90 HD2 0.03 -0.01 -0.06 -0.04 7.15 7.07 1sgwA1 TYR 90 HE2 0.05 0.02 -0.06 -0.04 6.85 6.82 1sgwA1 LEU 91 H 0.12 0.48 -0.15 -0.55 8.37 8.27 1sgwA1 LEU 91 HA -0.08 0.05 0.38 -0.75 4.35 3.95 1sgwA1 LEU 91 HB2 0.06 0.07 0.14 -0.04 1.64 1.86 1sgwA1 LEU 91 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.54 1sgwA1 LEU 91 HG 0.01 0.03 -0.08 -0.04 1.64 1.57 1sgwA1 LEU 91 HD13 0.14 0.04 -0.06 -0.04 0.93 1.00 1sgwA1 LEU 91 HD23 0.03 -0.03 -0.10 -0.04 0.89 0.75 1sgwA1 LYS 92 H 0.02 0.51 -0.16 -0.55 8.42 8.23 1sgwA1 LYS 92 HA 0.01 0.03 0.40 -0.75 4.32 3.99 1sgwA1 LYS 92 HB2 0.02 0.00 0.09 -0.04 1.87 1.94 1sgwA1 LYS 92 HB3 0.02 0.05 0.14 -0.04 1.79 1.95 1sgwA1 LYS 92 HG2 0.01 0.02 -0.08 -0.04 1.46 1.37 1sgwA1 LYS 92 HG3 0.01 -0.01 0.10 -0.04 1.46 1.52 1sgwA1 LYS 92 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 1sgwA1 LYS 92 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1sgwA1 ALA 93 H -0.02 0.48 -0.24 -0.55 8.40 8.06 1sgwA1 ALA 93 HA -0.00 0.01 0.40 -0.75 4.34 3.99 1sgwA1 ALA 93 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 1sgwA1 VAL 94 H -0.20 0.64 0.01 -0.55 8.24 8.15 1sgwA1 VAL 94 HA -0.01 0.01 0.49 -0.75 4.13 3.87 1sgwA1 VAL 94 HB -0.13 0.06 0.15 -0.04 2.12 2.16 1sgwA1 VAL 94 HG13 0.23 -0.00 -0.11 -0.04 0.97 1.05 1sgwA1 VAL 94 HG23 -0.56 0.02 0.04 -0.04 0.95 0.41 1sgwA1 ALA 95 H 0.00 0.55 -0.14 -0.55 8.40 8.26 1sgwA1 ALA 95 HA 0.11 0.01 0.32 -0.75 4.34 4.02 1sgwA1 ALA 95 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1sgwA1 SER 96 H 0.04 0.42 -0.25 -0.55 8.46 8.12 1sgwA1 SER 96 HA 0.05 0.04 0.39 -0.75 4.49 4.22 1sgwA1 SER 96 HB2 0.02 0.04 0.13 -0.04 3.95 4.11 1sgwA1 SER 96 HB3 0.02 0.09 0.15 -0.04 3.93 4.15 1sgwA1 LEU 97 H 0.07 0.46 -0.23 -0.55 8.37 8.12 1sgwA1 LEU 97 HA -0.04 -0.01 0.50 -0.75 4.35 4.03 1sgwA1 LEU 97 HB2 0.06 0.18 0.13 -0.04 1.64 1.98 1sgwA1 LEU 97 HB3 -0.16 -0.06 0.11 -0.04 1.64 1.50 1sgwA1 LEU 97 HG 0.01 0.22 0.15 -0.04 1.64 1.97 1sgwA1 LEU 97 HD13 0.01 -0.02 0.06 -0.04 0.93 0.93 1sgwA1 LEU 97 HD23 -0.03 -0.04 0.03 -0.04 0.89 0.82 1sgwA1 TYR 98 H 0.25 0.42 -0.36 -0.55 8.29 8.05 1sgwA1 TYR 98 HA 0.02 0.17 0.81 -0.75 4.56 4.81 1sgwA1 TYR 98 HB2 0.05 0.11 0.17 -0.04 3.06 3.35 1sgwA1 TYR 98 HB3 0.04 -0.09 0.21 -0.04 2.98 3.09 1sgwA1 TYR 98 HD2 0.07 0.13 0.03 -0.04 7.15 7.33 1sgwA1 TYR 98 HE2 0.07 0.03 -0.10 -0.04 6.85 6.82 1sgwA1 GLY 99 H 0.05 0.50 -0.36 -0.55 8.43 8.07 1sgwA1 GLY 99 HA2 0.03 0.01 0.30 -0.51 4.01 3.85 1sgwA1 GLY 99 HA3 0.04 0.02 0.43 -0.51 4.01 3.98 1sgwA1 VAL 100 H 0.10 0.44 -0.20 -0.55 8.24 8.03 1sgwA1 VAL 100 HA 0.05 0.10 0.72 -0.75 4.13 4.25 1sgwA1 VAL 100 HB 0.07 0.02 0.03 -0.04 2.12 2.19 1sgwA1 VAL 100 HG13 0.02 0.03 -0.19 -0.04 0.97 0.79 1sgwA1 VAL 100 HG23 0.08 0.02 -0.08 -0.04 0.95 0.93 1sgwA1 LYS 101 H 0.03 0.19 0.12 -0.55 8.42 8.20 1sgwA1 LYS 101 HA 0.02 0.14 0.85 -0.75 4.32 4.58 1sgwA1 LYS 101 HB2 0.02 -0.00 0.13 -0.04 1.87 1.97 1sgwA1 LYS 101 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.69 1sgwA1 VAL 102 H 0.01 0.22 0.13 -0.55 8.24 8.06 1sgwA1 VAL 102 HA 0.01 0.17 0.93 -0.75 4.13 4.49 1sgwA1 VAL 102 HB 0.00 -0.05 -0.03 -0.04 2.12 2.00 1sgwA1 VAL 102 HG13 0.00 0.03 -0.18 -0.04 0.97 0.79 1sgwA1 VAL 102 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 1sgwA1 ASN 103 H 0.00 0.12 0.16 -0.55 8.53 8.27 1sgwA1 ASN 103 HA 0.01 0.25 0.83 -0.75 4.76 5.10 1sgwA1 ASN 103 HB2 0.00 -0.05 0.18 -0.04 2.88 2.97 1sgwA1 ASN 103 HB3 0.01 0.15 0.07 -0.04 2.79 2.97 1sgwA1 ASN 103 HD21 0.00 0.06 0.03 -0.04 7.03 7.09 1sgwA1 ASN 103 HD22 0.00 0.11 0.04 -0.04 7.74 7.86 1sgwA1 LYS 104 H 0.01 0.21 0.16 -0.55 8.42 8.24 1sgwA1 LYS 104 HA 0.01 0.13 0.39 -0.75 4.32 4.10 1sgwA1 LYS 104 HB2 0.01 0.02 0.14 -0.04 1.87 1.99 1sgwA1 LYS 104 HB3 0.01 0.03 0.04 -0.04 1.79 1.82 1sgwA1 LYS 104 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 1sgwA1 LYS 104 HG3 0.01 0.04 -0.00 -0.04 1.46 1.46 1sgwA1 LYS 104 HD2 0.01 0.01 0.05 -0.04 1.69 1.71 1sgwA1 LYS 104 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1sgwA1 LYS 104 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1sgwA1 LYS 104 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 1sgwA1 ASN 105 H 0.00 0.07 -0.21 -0.55 8.53 7.85 1sgwA1 ASN 105 HA -0.00 0.13 0.70 -0.75 4.76 4.84 1sgwA1 ASN 105 HB2 0.00 0.00 0.07 -0.04 2.88 2.91 1sgwA1 ASN 105 HB3 -0.00 0.00 -0.03 -0.04 2.79 2.72 1sgwA1 ASN 105 HD21 0.00 0.04 -0.01 -0.04 7.03 7.03 1sgwA1 ASN 105 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 1sgwA1 GLU 106 H -0.00 0.07 -0.12 -0.55 8.60 8.01 1sgwA1 GLU 106 HA -0.01 0.13 0.55 -0.75 4.29 4.21 1sgwA1 GLU 106 HB2 -0.00 -0.03 0.14 -0.04 2.09 2.16 1sgwA1 GLU 106 HB3 -0.01 0.15 -0.03 -0.04 1.99 2.06 1sgwA1 GLU 106 HG2 -0.01 0.11 0.05 -0.04 2.34 2.45 1sgwA1 GLU 106 HG3 -0.00 -0.12 0.05 -0.04 2.34 2.22 1sgwA1 ILE 107 H 0.00 0.31 -0.28 -0.55 8.25 7.74 1sgwA1 ILE 107 HA -0.00 0.13 0.38 -0.75 4.18 3.93 1sgwA1 ILE 107 HB 0.01 0.02 0.12 -0.04 1.89 2.00 1sgwA1 ILE 107 HG12 0.01 0.03 -0.10 -0.04 1.49 1.38 1sgwA1 ILE 107 HG13 0.00 0.08 -0.13 -0.04 1.21 1.13 1sgwA1 ILE 107 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.74 1sgwA1 ILE 107 HD13 0.01 -0.03 -0.13 -0.04 0.88 0.70 1sgwA1 MET 108 H 0.00 0.39 -0.17 -0.55 8.47 8.14 1sgwA1 MET 108 HA 0.00 0.02 0.39 -0.75 4.52 4.18 1sgwA1 MET 108 HB2 0.00 0.00 0.14 -0.04 2.15 2.25 1sgwA1 MET 108 HB3 -0.00 0.05 0.16 -0.04 2.03 2.19 1sgwA1 MET 108 HG2 -0.00 -0.03 0.00 -0.04 2.63 2.56 1sgwA1 MET 108 HG3 -0.00 0.02 -0.18 -0.04 2.56 2.36 1sgwA1 MET 108 HE3 0.00 0.02 0.06 -0.04 2.10 2.14 1sgwA1 ASP 109 H -0.01 0.50 -0.21 -0.55 8.40 8.13 1sgwA1 ASP 109 HA -0.01 -0.01 0.45 -0.75 4.63 4.30 1sgwA1 ALA 110 H -0.02 0.41 -0.31 -0.55 8.40 7.94 1sgwA1 ALA 110 HA -0.03 0.06 0.43 -0.75 4.34 4.04 1sgwA1 ALA 110 HB3 -0.03 0.05 0.06 -0.04 1.41 1.46 1sgwA1 LEU 111 H -0.01 0.51 -0.09 -0.55 8.37 8.23 1sgwA1 LEU 111 HA -0.00 0.01 0.42 -0.75 4.35 4.02 1sgwA1 LEU 111 HB2 0.00 0.04 0.10 -0.04 1.64 1.74 1sgwA1 LEU 111 HB3 0.00 0.13 -0.02 -0.04 1.64 1.71 1sgwA1 LEU 111 HG 0.01 0.13 -0.03 -0.04 1.64 1.70 1sgwA1 LEU 111 HD13 0.02 -0.05 -0.23 -0.04 0.93 0.62 1sgwA1 LEU 111 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.74 1sgwA1 GLU 112 H -0.01 0.72 -0.17 -0.55 8.60 8.60 1sgwA1 GLU 112 HA -0.01 -0.06 0.48 -0.75 4.29 3.95 1sgwA1 GLU 112 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.11 1sgwA1 GLU 112 HB3 -0.01 0.21 0.19 -0.04 1.99 2.33 1sgwA1 GLU 112 HG2 -0.02 0.04 -0.15 -0.04 2.34 2.18 1sgwA1 GLU 112 HG3 -0.01 -0.08 0.03 -0.04 2.34 2.23 1sgwA1 SER 113 H -0.02 0.43 -0.37 -0.55 8.46 7.95 1sgwA1 SER 113 HA -0.03 0.00 0.33 -0.75 4.49 4.04 1sgwA1 SER 113 HB2 -0.04 0.23 0.11 -0.04 3.95 4.21 1sgwA1 SER 113 HB3 -0.04 -0.06 0.01 -0.04 3.93 3.80 1sgwA1 VAL 114 H -0.02 0.32 -0.46 -0.55 8.24 7.53 1sgwA1 VAL 114 HA -0.02 0.16 0.85 -0.75 4.13 4.37 1sgwA1 VAL 114 HB -0.02 -0.12 0.13 -0.04 2.12 2.07 1sgwA1 VAL 114 HG13 -0.03 0.03 -0.15 -0.04 0.97 0.78 1sgwA1 VAL 114 HG23 -0.01 0.04 -0.11 -0.04 0.95 0.83 1sgwA1 GLU 115 H -0.02 0.44 -0.25 -0.55 8.60 8.23 1sgwA1 GLU 115 HA -0.01 0.04 0.29 -0.75 4.29 3.85 1sgwA1 GLU 115 HB2 -0.01 0.07 -0.15 -0.04 2.09 1.96 1sgwA1 GLU 115 HB3 -0.01 -0.10 0.15 -0.04 1.99 1.98 1sgwA1 GLU 115 HG2 -0.01 0.07 0.02 -0.04 2.34 2.38 1sgwA1 GLU 115 HG3 -0.02 0.06 -0.21 -0.04 2.34 2.13 1sgwA1 VAL 116 H -0.01 0.56 -0.16 -0.55 8.24 8.08 1sgwA1 VAL 116 HA -0.01 0.09 0.87 -0.75 4.13 4.33 1sgwA1 VAL 116 HB 0.00 0.03 -0.04 -0.04 2.12 2.08 1sgwA1 VAL 116 HG13 0.00 -0.04 -0.25 -0.04 0.97 0.64 1sgwA1 VAL 116 HG23 -0.00 0.04 -0.16 -0.04 0.95 0.79 1sgwA1 LEU 117 H -0.00 0.07 0.05 -0.55 8.37 7.94 1sgwA1 LEU 117 HA -0.00 0.27 0.73 -0.75 4.35 4.60 1sgwA1 LEU 117 HB2 -0.00 0.07 -0.10 -0.04 1.64 1.56 1sgwA1 LEU 117 HB3 -0.00 -0.04 0.07 -0.04 1.64 1.63 1sgwA1 LEU 117 HG -0.00 -0.06 -0.25 -0.04 1.64 1.29 1sgwA1 LEU 117 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 1sgwA1 LEU 117 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.81 1sgwA1 ASP 118 H -0.00 0.09 0.06 -0.55 8.40 8.00 1sgwA1 ASP 118 HA 0.00 0.15 0.57 -0.75 4.63 4.59 1sgwA1 ASP 118 HB2 -0.00 0.06 0.09 -0.04 2.71 2.82 1sgwA1 ASP 118 HB3 0.00 0.02 0.19 -0.04 2.70 2.87 1sgwA1 LEU 119 H 0.01 0.32 0.22 -0.55 8.37 8.37 1sgwA1 LEU 119 HA 0.02 0.11 0.30 -0.75 4.35 4.02 1sgwA1 LEU 119 HB2 0.01 0.03 0.12 -0.04 1.64 1.76 1sgwA1 LEU 119 HB3 0.02 -0.06 -0.04 -0.04 1.64 1.51 1sgwA1 LEU 119 HG 0.02 0.00 -0.06 -0.04 1.64 1.55 1sgwA1 LEU 119 HD13 0.01 0.02 -0.06 -0.04 0.93 0.85 1sgwA1 LEU 119 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1sgwA1 LYS 120 H 0.01 0.06 -0.30 -0.55 8.42 7.64 1sgwA1 LYS 120 HA 0.01 0.10 0.44 -0.75 4.32 4.12 1sgwA1 LYS 120 HB2 0.01 0.02 -0.02 -0.04 1.87 1.84 1sgwA1 LYS 120 HB3 0.01 0.05 0.07 -0.04 1.79 1.87 1sgwA1 LYS 120 HG2 0.01 0.03 -0.05 -0.04 1.46 1.40 1sgwA1 LYS 120 HG3 0.01 -0.09 0.02 -0.04 1.46 1.36 1sgwA1 LYS 120 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1sgwA1 LYS 120 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 1sgwA1 LYS 120 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1sgwA1 LYS 120 HE3 0.00 0.04 -0.01 -0.04 2.99 2.99 1sgwA1 LYS 121 H 0.01 0.16 -0.25 -0.55 8.42 7.78 1sgwA1 LYS 121 HA 0.00 0.06 0.29 -0.75 4.32 3.92 1sgwA1 LYS 121 HB2 -0.00 -0.06 0.05 -0.04 1.87 1.82 1sgwA1 LYS 121 HB3 -0.00 0.05 0.00 -0.04 1.79 1.80 1sgwA1 LYS 121 HG2 -0.01 0.15 -0.17 -0.04 1.46 1.39 1sgwA1 LYS 121 HG3 -0.00 -0.06 0.05 -0.04 1.46 1.41 1sgwA1 LYS 122 H -0.00 0.10 0.13 -0.55 8.42 8.10 1sgwA1 LYS 122 HA -0.00 0.19 0.39 -0.75 4.32 4.15 1sgwA1 LYS 122 HB2 -0.00 -0.06 0.09 -0.04 1.87 1.84 1sgwA1 LYS 122 HB3 -0.01 0.15 -0.01 -0.04 1.79 1.88 1sgwA1 LYS 122 HG2 0.01 0.09 -0.29 -0.04 1.46 1.23 1sgwA1 LYS 122 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.37 1sgwA1 LEU 123 H -0.03 0.67 0.18 -0.55 8.37 8.64 1sgwA1 LEU 123 HA -0.05 0.01 0.23 -0.75 4.35 3.79 1sgwA1 LEU 123 HB2 -0.09 0.14 0.05 -0.04 1.64 1.69 1sgwA1 LEU 123 HB3 -0.13 -0.05 -0.06 -0.04 1.64 1.36 1sgwA1 LEU 123 HG -0.07 0.18 -0.09 -0.04 1.64 1.62 1sgwA1 LEU 123 HD13 -0.43 0.03 -0.06 -0.04 0.93 0.43 1sgwA1 LEU 123 HD23 -0.11 -0.02 -0.08 -0.04 0.89 0.63 1sgwA1 GLY 124 H -0.03 0.51 -0.09 -0.55 8.43 8.28 1sgwA1 GLY 124 HA2 -0.03 0.05 0.37 -0.51 4.01 3.90 1sgwA1 GLY 124 HA3 -0.02 0.02 0.33 -0.51 4.01 3.84 1sgwA1 GLU 125 H -0.02 0.47 -0.56 -0.55 8.60 7.94 1sgwA1 GLU 125 HA -0.01 0.14 0.72 -0.75 4.29 4.38 1sgwA1 GLU 125 HB2 -0.01 0.13 0.05 -0.04 2.09 2.22 1sgwA1 GLU 125 HB3 -0.01 -0.06 0.11 -0.04 1.99 1.99 1sgwA1 GLU 125 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.29 1sgwA1 GLU 125 HG3 -0.01 -0.05 -0.15 -0.04 2.34 2.09 1sgwA1 LEU 126 H -0.03 0.51 -0.18 -0.55 8.37 8.13 1sgwA1 LEU 126 HA -0.02 0.09 0.77 -0.75 4.35 4.44 1sgwA1 LEU 126 HB2 -0.04 0.14 0.02 -0.04 1.64 1.72 1sgwA1 LEU 126 HB3 -0.02 -0.14 0.04 -0.04 1.64 1.48 1sgwA1 LEU 126 HG -0.02 0.10 -0.17 -0.04 1.64 1.51 1sgwA1 LEU 126 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.71 1sgwA1 LEU 126 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.68 1sgwA1 SER 127 H -0.02 0.06 0.16 -0.55 8.46 8.12 1sgwA1 SER 127 HA -0.02 0.20 0.60 -0.75 4.49 4.52 1sgwA1 SER 127 HB2 -0.01 -0.00 0.18 -0.04 3.95 4.07 1sgwA1 SER 127 HB3 -0.01 0.11 0.16 -0.04 3.93 4.16 1sgwA1 GLN 128 H -0.02 0.18 0.17 -0.55 8.47 8.26 1sgwA1 GLN 128 HA -0.02 0.15 0.37 -0.75 4.36 4.11 1sgwA1 GLN 128 HB2 -0.01 -0.03 0.13 -0.04 2.15 2.20 1sgwA1 GLN 128 HB3 -0.01 0.06 0.02 -0.04 2.02 2.05 1sgwA1 GLN 128 HG2 -0.02 -0.02 0.11 -0.04 2.40 2.43 1sgwA1 GLN 128 HG3 -0.01 0.02 0.06 -0.04 2.39 2.42 1sgwA1 GLN 128 HE21 -0.02 0.15 0.06 -0.04 6.97 7.11 1sgwA1 GLN 128 HE22 -0.01 -0.04 0.04 -0.04 7.69 7.63 1sgwA1 GLY 129 H -0.01 0.07 -0.12 -0.55 8.43 7.82 1sgwA1 GLY 129 HA2 -0.01 0.15 0.20 -0.51 4.01 3.84 1sgwA1 GLY 129 HA3 -0.01 0.05 0.19 -0.51 4.01 3.73 1sgwA1 THR 130 H -0.02 0.01 -0.28 -0.55 8.28 7.45 1sgwA1 THR 130 HA -0.01 0.12 0.47 -0.75 4.39 4.22 1sgwA1 THR 130 HB -0.02 0.07 0.09 -0.04 4.32 4.42 1sgwA1 THR 130 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.13 1sgwA1 ILE 131 H -0.03 0.56 -0.20 -0.55 8.25 8.04 1sgwA1 ILE 131 HA -0.06 -0.00 0.40 -0.75 4.18 3.76 1sgwA1 ILE 131 HB -0.04 0.08 0.06 -0.04 1.89 1.95 1sgwA1 ILE 131 HG12 -0.08 -0.06 -0.04 -0.04 1.49 1.27 1sgwA1 ILE 131 HG13 -0.05 0.02 -0.11 -0.04 1.21 1.04 1sgwA1 ILE 131 HG23 -0.11 -0.01 -0.22 -0.04 0.93 0.55 1sgwA1 ILE 131 HD13 -0.05 0.02 -0.17 -0.04 0.88 0.64 1sgwA1 ARG 132 H -0.02 0.55 -0.21 -0.55 8.46 8.23 1sgwA1 ARG 132 HA 0.00 0.02 0.41 -0.75 4.34 4.02 1sgwA1 ARG 132 HB2 -0.01 -0.00 0.08 -0.04 1.90 1.92 1sgwA1 ARG 132 HB3 -0.01 0.02 0.10 -0.04 1.80 1.87 1sgwA1 ARG 132 HG2 -0.00 0.13 0.00 -0.04 1.67 1.76 1sgwA1 ARG 132 HG3 0.00 -0.03 -0.05 -0.04 1.67 1.55 1sgwA1 ARG 132 HD2 0.02 -0.14 0.08 -0.04 3.22 3.14 1sgwA1 ARG 132 HD3 0.00 -0.08 -0.03 -0.04 3.22 3.08 1sgwA1 ARG 133 H -0.01 0.47 -0.21 -0.55 8.46 8.16 1sgwA1 ARG 133 HA -0.00 0.03 0.45 -0.75 4.34 4.07 1sgwA1 ARG 133 HB2 -0.01 0.10 0.17 -0.04 1.90 2.12 1sgwA1 ARG 133 HB3 -0.01 0.01 -0.01 -0.04 1.80 1.75 1sgwA1 ARG 133 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 1sgwA1 ARG 133 HG3 -0.01 0.13 0.07 -0.04 1.67 1.82 1sgwA1 ARG 133 HD2 -0.01 -0.13 -0.02 -0.04 3.22 3.03 1sgwA1 ARG 133 HD3 -0.01 0.43 0.03 -0.04 3.22 3.63 1sgwA1 VAL 134 H 0.00 0.45 -0.24 -0.55 8.24 7.90 1sgwA1 VAL 134 HA 0.04 -0.01 0.34 -0.75 4.13 3.74 1sgwA1 VAL 134 HB -0.02 0.15 0.15 -0.04 2.12 2.36 1sgwA1 VAL 134 HG13 0.13 -0.02 -0.11 -0.04 0.97 0.93 1sgwA1 VAL 134 HG23 0.00 0.03 -0.03 -0.04 0.95 0.92 1sgwA1 GLN 135 H 0.05 0.55 -0.12 -0.55 8.47 8.40 1sgwA1 GLN 135 HA 0.28 -0.02 0.41 -0.75 4.36 4.28 1sgwA1 GLN 135 HB2 0.07 0.15 0.13 -0.04 2.15 2.45 1sgwA1 GLN 135 HB3 0.15 -0.01 0.01 -0.04 2.02 2.12 1sgwA1 GLN 135 HG2 0.19 -0.06 -0.03 -0.04 2.40 2.46 1sgwA1 GLN 135 HG3 0.01 0.15 -0.03 -0.04 2.39 2.48 1sgwA1 GLN 135 HE21 0.05 -0.02 0.01 -0.04 6.97 6.96 1sgwA1 GLN 135 HE22 0.17 -0.00 -0.03 -0.04 7.69 7.78 1sgwA1 LEU 136 H 0.03 0.61 -0.19 -0.55 8.37 8.28 1sgwA1 LEU 136 HA -0.02 0.01 0.47 -0.75 4.35 4.06 1sgwA1 LEU 136 HB2 -0.01 0.11 0.13 -0.04 1.64 1.83 1sgwA1 LEU 136 HB3 -0.03 -0.06 -0.03 -0.04 1.64 1.48 1sgwA1 LEU 136 HG 0.01 0.13 0.04 -0.04 1.64 1.77 1sgwA1 LEU 136 HD13 -0.01 -0.00 -0.14 -0.04 0.93 0.74 1sgwA1 LEU 136 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 1sgwA1 ALA 137 H 0.01 0.50 -0.20 -0.55 8.40 8.16 1sgwA1 ALA 137 HA -0.04 0.06 0.40 -0.75 4.34 4.00 1sgwA1 ALA 137 HB3 0.01 -0.00 -0.08 -0.04 1.41 1.30 1sgwA1 SER 138 H 0.04 0.46 -0.31 -0.55 8.46 8.11 1sgwA1 SER 138 HA -0.03 -0.03 0.31 -0.75 4.49 3.98 1sgwA1 SER 138 HB2 -0.02 -0.09 0.06 -0.04 3.95 3.85 1sgwA1 SER 138 HB3 0.09 -0.01 0.07 -0.04 3.93 4.04 1sgwA1 THR 139 H -0.17 0.39 -0.39 -0.55 8.28 7.55 1sgwA1 THR 139 HA -0.90 0.00 0.31 -0.75 4.39 3.05 1sgwA1 THR 139 HB -0.43 -0.06 0.03 -0.04 4.32 3.82 1sgwA1 THR 139 HG23 -0.28 0.02 0.02 -0.04 1.22 0.93 1sgwA1 LEU 140 H -0.16 0.43 -0.52 -0.55 8.37 7.57 1sgwA1 LEU 140 HA -0.20 0.09 0.38 -0.75 4.35 3.86 1sgwA1 LEU 140 HB2 -0.09 0.10 0.09 -0.04 1.64 1.70 1sgwA1 LEU 140 HB3 -0.10 -0.07 0.10 -0.04 1.64 1.54 1sgwA1 LEU 140 HG -0.12 0.17 0.07 -0.04 1.64 1.72 1sgwA1 LEU 140 HD13 -0.07 -0.03 0.03 -0.04 0.93 0.81 1sgwA1 LEU 140 HD23 -0.17 -0.03 -0.06 -0.04 0.89 0.59 1sgwA1 LEU 141 H -0.13 0.39 -0.43 -0.55 8.37 7.65 1sgwA1 LEU 141 HA -0.05 0.14 0.55 -0.75 4.35 4.24 1sgwA1 LEU 141 HB2 -0.05 0.12 0.01 -0.04 1.64 1.68 1sgwA1 LEU 141 HB3 -0.02 -0.10 0.01 -0.04 1.64 1.49 1sgwA1 LEU 141 HG -0.05 0.14 -0.11 -0.04 1.64 1.58 1sgwA1 LEU 141 HD13 -0.01 -0.04 -0.10 -0.04 0.93 0.74 1sgwA1 LEU 141 HD23 -0.02 0.01 -0.21 -0.04 0.89 0.63 1sgwA1 VAL 142 H -0.12 0.21 -0.16 -0.55 8.24 7.61 1sgwA1 VAL 142 HA -0.06 0.11 0.58 -0.75 4.13 4.00 1sgwA1 VAL 142 HB -0.78 -0.03 0.10 -0.04 2.12 1.36 1sgwA1 VAL 142 HG13 -0.09 0.04 -0.10 -0.04 0.97 0.77 1sgwA1 VAL 142 HG23 -0.24 0.01 -0.05 -0.04 0.95 0.63 1sgwA1 ASN 143 H -0.03 0.15 0.11 -0.55 8.53 8.21 1sgwA1 ASN 143 HA 0.03 0.27 0.83 -0.75 4.76 5.13 1sgwA1 ASN 143 HB2 0.04 -0.01 0.17 -0.04 2.88 3.04 1sgwA1 ASN 143 HB3 0.04 -0.03 0.02 -0.04 2.79 2.77 1sgwA1 ASN 143 HD21 0.09 0.07 0.03 -0.04 7.03 7.18 1sgwA1 ASN 143 HD22 0.06 -0.07 0.02 -0.04 7.74 7.70 1sgwA1 ALA 144 H -0.15 -0.02 -0.48 -0.55 8.40 7.20 1sgwA1 ALA 144 HA -0.07 0.04 0.35 -0.75 4.34 3.91 1sgwA1 ALA 144 HB3 -0.50 0.02 -0.16 -0.04 1.41 0.73 1sgwA1 GLU 145 H -0.14 0.40 0.36 -0.55 8.60 8.66 1sgwA1 GLU 145 HA 0.03 0.35 0.94 -0.75 4.29 4.85 1sgwA1 GLU 145 HB2 -0.08 -0.03 0.15 -0.04 2.09 2.09 1sgwA1 GLU 145 HB3 0.09 -0.10 0.15 -0.04 1.99 2.09 1sgwA1 GLU 145 HG2 0.09 0.09 0.08 -0.04 2.34 2.56 1sgwA1 GLU 145 HG3 0.04 0.11 -0.06 -0.04 2.34 2.38 1sgwA1 ILE 146 H -0.32 0.51 0.25 -0.55 8.25 8.14 1sgwA1 ILE 146 HA -0.07 0.15 0.90 -0.75 4.18 4.41 1sgwA1 ILE 146 HB -0.21 -0.00 0.06 -0.04 1.89 1.70 1sgwA1 ILE 146 HG12 -0.33 -0.02 -0.12 -0.04 1.49 0.98 1sgwA1 ILE 146 HG13 -0.51 -0.07 -0.52 -0.04 1.21 0.07 1sgwA1 ILE 146 HG23 -0.05 -0.02 -0.23 -0.04 0.93 0.59 1sgwA1 ILE 146 HD13 -0.82 -0.00 -0.12 -0.04 0.88 -0.11 1sgwA1 TYR 147 H 0.16 0.76 0.21 -0.55 8.29 8.86 1sgwA1 TYR 147 HA 0.15 0.23 0.95 -0.75 4.56 5.14 1sgwA1 TYR 147 HB2 0.03 -0.04 0.13 -0.04 3.06 3.13 1sgwA1 TYR 147 HB3 0.03 -0.05 -0.03 -0.04 2.98 2.89 1sgwA1 TYR 147 HD2 -0.10 0.04 -0.18 -0.04 7.15 6.87 1sgwA1 TYR 147 HE2 -0.18 0.10 -0.20 -0.04 6.85 6.52 1sgwA1 VAL 148 H 0.30 0.82 0.33 -0.55 8.24 9.13 1sgwA1 VAL 148 HA 0.22 0.24 1.01 -0.75 4.13 4.85 1sgwA1 VAL 148 HB 0.41 -0.02 0.12 -0.04 2.12 2.59 1sgwA1 VAL 148 HG13 0.29 -0.00 -0.13 -0.04 0.97 1.08 1sgwA1 VAL 148 HG23 0.12 0.01 -0.34 -0.04 0.95 0.70 1sgwA1 LEU 149 H 0.18 0.71 0.31 -0.55 8.37 9.03 1sgwA1 LEU 149 HA 0.05 0.19 0.94 -0.75 4.35 4.77 1sgwA1 LEU 149 HB2 0.09 -0.11 0.16 -0.04 1.64 1.73 1sgwA1 LEU 149 HB3 0.07 0.05 -0.02 -0.04 1.64 1.70 1sgwA1 LEU 149 HG 0.15 0.02 -0.24 -0.04 1.64 1.54 1sgwA1 LEU 149 HD13 0.03 0.00 -0.10 -0.04 0.93 0.83 1sgwA1 LEU 149 HD23 0.18 0.05 -0.27 -0.04 0.89 0.81 1sgwA1 ASP 150 H -0.06 0.81 0.18 -0.55 8.40 8.79 1sgwA1 ASP 150 HA 0.13 -0.06 0.68 -0.75 4.63 4.62 1sgwA1 ASP 150 HB2 0.23 0.06 0.02 -0.04 2.71 2.98 1sgwA1 ASP 150 HB3 0.01 -0.03 0.10 -0.04 2.70 2.74 1sgwA1 ASP 151 H 0.08 0.13 0.19 -0.55 8.40 8.26 1sgwA1 ASP 151 HA 0.05 0.09 0.37 -0.75 4.63 4.39 1sgwA1 ASP 151 HB2 0.05 -0.12 -0.15 -0.04 2.71 2.45 1sgwA1 ASP 151 HB3 0.03 0.20 0.14 -0.04 2.70 3.02 1sgwA1 PRO 152 HA 0.02 0.19 0.11 -0.51 4.44 4.25 1sgwA1 PRO 152 HB2 0.03 0.04 -0.08 -0.04 2.28 2.23 1sgwA1 PRO 152 HB3 0.04 0.06 -0.01 -0.04 2.02 2.07 1sgwA1 PRO 152 HG2 0.06 -0.06 0.04 -0.04 2.03 2.02 1sgwA1 PRO 152 HG3 0.07 0.05 0.04 -0.04 2.03 2.15 1sgwA1 PRO 152 HD2 0.06 0.21 0.26 -0.04 3.68 4.17 1sgwA1 PRO 152 HD3 0.07 0.23 -0.03 -0.04 3.65 3.88 1sgwA1 VAL 153 H 0.02 0.01 -0.29 -0.55 8.24 7.43 1sgwA1 VAL 153 HA -0.00 0.32 0.76 -0.75 4.13 4.45 1sgwA1 VAL 153 HB -0.03 -0.06 0.13 -0.04 2.12 2.13 1sgwA1 VAL 153 HG13 -0.00 0.04 -0.12 -0.04 0.97 0.85 1sgwA1 VAL 153 HG23 -0.02 -0.02 -0.07 -0.04 0.95 0.80 1sgwA1 VAL 154 H 0.01 0.52 -0.30 -0.55 8.24 7.92 1sgwA1 VAL 154 HA -0.00 -0.09 0.51 -0.75 4.13 3.79 1sgwA1 VAL 154 HB 0.01 0.02 0.17 -0.04 2.12 2.28 1sgwA1 VAL 154 HG13 0.00 0.12 -0.02 -0.04 0.97 1.03 1sgwA1 VAL 154 HG23 0.00 -0.02 0.01 -0.04 0.95 0.90 1sgwA1 ALA 155 H -0.01 0.08 0.13 -0.55 8.40 8.06 1sgwA1 ALA 155 HA -0.01 -0.04 0.31 -0.75 4.34 3.85 1sgwA1 ALA 155 HB3 -0.01 0.04 -0.18 -0.04 1.41 1.22 1sgwA1 ILE 156 H -0.01 0.50 -0.75 -0.55 8.25 7.43 1sgwA1 ILE 156 HA -0.02 -0.07 0.57 -0.75 4.18 3.91 1sgwA1 ILE 156 HB -0.02 0.17 0.05 -0.04 1.89 2.04 1sgwA1 ILE 156 HG12 -0.01 -0.00 0.01 -0.04 1.49 1.44 1sgwA1 ILE 156 HG13 -0.01 0.12 -0.06 -0.04 1.21 1.22 1sgwA1 ILE 156 HG23 -0.03 0.01 -0.20 -0.04 0.93 0.67 1sgwA1 ILE 156 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1sgwA1 ASP 157 H -0.02 0.11 0.14 -0.55 8.40 8.08 1sgwA1 ASP 157 HA -0.01 0.03 0.40 -0.75 4.63 4.30 1sgwA1 GLU 158 H -0.01 0.16 0.20 -0.55 8.60 8.40 1sgwA1 GLU 158 HA -0.04 0.13 0.39 -0.75 4.29 4.01 1sgwA1 GLU 158 HB2 -0.01 0.04 0.18 -0.04 2.09 2.26 1sgwA1 GLU 158 HB3 -0.00 -0.02 0.12 -0.04 1.99 2.05 1sgwA1 GLU 158 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 1sgwA1 GLU 158 HG3 0.00 -0.00 -0.07 -0.04 2.34 2.23 1sgwA1 ASP 159 H -0.00 0.09 -0.15 -0.55 8.40 7.78 1sgwA1 ASP 159 HA 0.02 0.14 0.54 -0.75 4.63 4.58 1sgwA1 SER 160 H -0.02 0.53 -0.47 -0.55 8.46 7.95 1sgwA1 SER 160 HA -0.01 0.19 0.90 -0.75 4.49 4.82 1sgwA1 SER 160 HB2 -0.02 0.05 -0.03 -0.04 3.95 3.91 1sgwA1 SER 160 HB3 -0.02 0.03 0.06 -0.04 3.93 3.97 1sgwA1 LYS 161 H -0.06 0.29 -0.07 -0.55 8.42 8.02 1sgwA1 LYS 161 HA -0.07 0.08 0.24 -0.75 4.32 3.82 1sgwA1 LYS 161 HB2 -0.25 0.09 0.17 -0.04 1.87 1.83 1sgwA1 LYS 161 HB3 -0.25 -0.05 -0.05 -0.04 1.79 1.40 1sgwA1 LYS 161 HG2 -0.07 0.08 -0.03 -0.04 1.46 1.40 1sgwA1 LYS 161 HG3 -0.07 0.09 -0.21 -0.04 1.46 1.22 1sgwA1 LYS 161 HD2 -0.13 -0.04 0.01 -0.04 1.69 1.50 1sgwA1 LYS 161 HD3 -0.08 -0.07 -0.06 -0.04 1.68 1.42 1sgwA1 LYS 161 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.88 1sgwA1 LYS 161 HE3 -0.03 -0.10 -0.01 -0.04 2.99 2.81 1sgwA1 HIS 162 H -0.10 0.18 -0.15 -0.55 8.41 7.79 1sgwA1 HIS 162 HA 0.03 0.06 0.36 -0.75 4.63 4.33 1sgwA1 HIS 162 HB2 0.01 0.04 0.02 -0.04 3.26 3.30 1sgwA1 HIS 162 HB3 -0.01 0.03 -0.02 -0.04 3.20 3.16 1sgwA1 HIS 162 HD2 0.05 0.05 0.01 -0.04 6.97 7.04 1sgwA1 HIS 162 HE1 0.06 0.00 -0.05 -0.04 7.75 7.72 1sgwA1 LYS 163 H 0.02 0.12 -0.26 -0.55 8.42 7.74 1sgwA1 LYS 163 HA -0.06 0.05 0.40 -0.75 4.32 3.95 1sgwA1 LYS 163 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 1sgwA1 LYS 163 HB3 -0.02 0.11 0.09 -0.04 1.79 1.93 1sgwA1 LYS 163 HG2 -0.03 0.08 -0.18 -0.04 1.46 1.28 1sgwA1 LYS 163 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.40 1sgwA1 LYS 163 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 1sgwA1 LYS 163 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 1sgwA1 LYS 163 HE2 -0.02 0.07 -0.06 -0.04 2.99 2.94 1sgwA1 LYS 163 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1sgwA1 VAL 164 H -0.03 0.41 -0.23 -0.55 8.24 7.84 1sgwA1 VAL 164 HA -0.04 0.15 0.34 -0.75 4.13 3.83 1sgwA1 VAL 164 HB -0.03 0.04 0.10 -0.04 2.12 2.19 1sgwA1 VAL 164 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.77 1sgwA1 VAL 164 HG23 -0.02 0.02 0.01 -0.04 0.95 0.91 1sgwA1 LEU 165 H -0.03 0.52 -0.05 -0.55 8.37 8.27 1sgwA1 LEU 165 HA -0.00 0.05 0.35 -0.75 4.35 3.99 1sgwA1 LEU 165 HB2 0.05 0.02 0.07 -0.04 1.64 1.75 1sgwA1 LEU 165 HB3 0.10 -0.00 0.09 -0.04 1.64 1.79 1sgwA1 LEU 165 HG 0.24 0.01 -0.17 -0.04 1.64 1.68 1sgwA1 LEU 165 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 1sgwA1 LEU 165 HD23 0.20 -0.03 -0.08 -0.04 0.89 0.94 1sgwA1 LYS 166 H -0.21 0.64 -0.15 -0.55 8.42 8.15 1sgwA1 LYS 166 HA -0.24 -0.02 0.33 -0.75 4.32 3.64 1sgwA1 LYS 166 HB2 -0.24 0.13 0.13 -0.04 1.87 1.85 1sgwA1 LYS 166 HB3 -0.23 -0.02 -0.02 -0.04 1.79 1.49 1sgwA1 LYS 166 HG2 -0.94 -0.04 0.00 -0.04 1.46 0.44 1sgwA1 LYS 166 HG3 -1.23 -0.01 0.04 -0.04 1.46 0.22 1sgwA1 SER 167 H -0.09 0.47 -0.23 -0.55 8.46 8.06 1sgwA1 SER 167 HA -0.07 -0.02 0.45 -0.75 4.49 4.09 1sgwA1 SER 167 HB2 -0.05 0.00 0.25 -0.04 3.95 4.10 1sgwA1 SER 167 HB3 -0.05 0.00 0.09 -0.04 3.93 3.93 1sgwA1 ILE 168 H -0.06 0.50 -0.13 -0.55 8.25 8.02 1sgwA1 ILE 168 HA -0.08 0.06 0.39 -0.75 4.18 3.79 1sgwA1 ILE 168 HB -0.04 0.04 0.14 -0.04 1.89 1.99 1sgwA1 ILE 168 HG12 -0.05 0.19 0.01 -0.04 1.49 1.60 1sgwA1 ILE 168 HG13 -0.04 -0.08 -0.07 -0.04 1.21 0.98 1sgwA1 ILE 168 HG23 -0.09 -0.01 -0.16 -0.04 0.93 0.62 1sgwA1 ILE 168 HD13 -0.07 0.02 -0.17 -0.04 0.88 0.62 1sgwA1 LEU 169 H -0.04 0.65 -0.03 -0.55 8.37 8.41 1sgwA1 LEU 169 HA -0.04 -0.02 0.33 -0.75 4.35 3.86 1sgwA1 LEU 169 HB2 0.01 0.09 0.09 -0.04 1.64 1.80 1sgwA1 LEU 169 HB3 0.04 -0.04 -0.00 -0.04 1.64 1.59 1sgwA1 LEU 169 HG 0.05 0.18 0.02 -0.04 1.64 1.85 1sgwA1 LEU 169 HD13 0.20 -0.04 -0.15 -0.04 0.93 0.91 1sgwA1 LEU 169 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 1sgwA1 GLU 170 H -0.05 0.51 -0.30 -0.55 8.60 8.21 1sgwA1 GLU 170 HA -0.03 0.00 0.36 -0.75 4.29 3.87 1sgwA1 GLU 170 HB2 -0.05 0.15 0.16 -0.04 2.09 2.31 1sgwA1 GLU 170 HB3 -0.04 -0.05 0.03 -0.04 1.99 1.89 1sgwA1 ILE 171 H -0.07 0.35 -0.27 -0.55 8.25 7.70 1sgwA1 ILE 171 HA -0.06 0.05 0.56 -0.75 4.18 3.98 1sgwA1 ILE 171 HB -0.11 0.10 0.18 -0.04 1.89 2.02 1sgwA1 ILE 171 HG12 -0.05 -0.06 0.02 -0.04 1.49 1.35 1sgwA1 ILE 171 HG13 -0.06 0.02 0.05 -0.04 1.21 1.18 1sgwA1 ILE 171 HG23 -0.10 -0.01 -0.10 -0.04 0.93 0.68 1sgwA1 ILE 171 HD13 -0.06 -0.01 0.01 -0.04 0.88 0.77 1sgwA1 LEU 172 H -0.15 0.62 0.07 -0.55 8.37 8.37 1sgwA1 LEU 172 HA -0.32 0.10 0.33 -0.75 4.35 3.70 1sgwA1 LEU 172 HB2 -0.19 -0.03 0.03 -0.04 1.64 1.41 1sgwA1 LEU 172 HB3 -0.44 -0.03 -0.09 -0.04 1.64 1.04 1sgwA1 LEU 172 HG -0.29 0.11 -0.02 -0.04 1.64 1.41 1sgwA1 LEU 172 HD13 -0.30 -0.04 -0.13 -0.04 0.93 0.42 1sgwA1 LEU 172 HD23 -0.93 0.00 -0.18 -0.04 0.89 -0.26 1sgwA1 LYS 173 H -0.06 0.60 -0.20 -0.55 8.42 8.21 1sgwA1 LYS 173 HA 0.01 0.09 0.35 -0.75 4.32 4.01 1sgwA1 LYS 173 HB2 0.01 -0.14 0.08 -0.04 1.87 1.78 1sgwA1 LYS 173 HB3 -0.00 -0.04 0.09 -0.04 1.79 1.80 1sgwA1 LYS 173 HG2 -0.02 0.21 0.05 -0.04 1.46 1.66 1sgwA1 LYS 173 HG3 -0.00 -0.00 -0.20 -0.04 1.46 1.21 1sgwA1 GLU 174 H -0.04 0.31 -0.48 -0.55 8.60 7.85 1sgwA1 GLU 174 HA 0.00 0.06 0.73 -0.75 4.29 4.33 1sgwA1 GLU 174 HB2 -0.03 0.22 0.13 -0.04 2.09 2.37 1sgwA1 GLU 174 HB3 -0.01 -0.08 0.09 -0.04 1.99 1.95 1sgwA1 LYS 175 H -0.02 0.36 -0.22 -0.55 8.42 7.98 1sgwA1 LYS 175 HA 0.04 0.08 0.69 -0.75 4.32 4.37 1sgwA1 LYS 175 HB2 -0.01 0.05 0.07 -0.04 1.87 1.93 1sgwA1 LYS 175 HB3 0.11 0.06 0.03 -0.04 1.79 1.95 1sgwA1 LYS 175 HG2 -0.01 -0.07 -0.06 -0.04 1.46 1.29 1sgwA1 LYS 175 HG3 -0.06 0.12 -0.02 -0.04 1.46 1.46 1sgwA1 LYS 175 HD2 -0.16 -0.07 -0.09 -0.04 1.69 1.32 1sgwA1 LYS 175 HD3 -0.01 0.08 -0.04 -0.04 1.68 1.67 1sgwA1 LYS 175 HE2 -0.01 -0.08 -0.03 -0.04 2.99 2.83 1sgwA1 LYS 175 HE3 -0.06 -0.09 -0.02 -0.04 2.99 2.79 1sgwA1 GLY 176 H 0.08 0.31 0.01 -0.55 8.43 8.29 1sgwA1 GLY 176 HA2 0.13 0.03 0.55 -0.51 4.01 4.21 1sgwA1 GLY 176 HA3 0.21 0.14 0.23 -0.51 4.01 4.09 1sgwA1 ILE 177 H 0.11 0.63 0.33 -0.55 8.25 8.77 1sgwA1 ILE 177 HA 0.10 0.03 0.63 -0.75 4.18 4.18 1sgwA1 ILE 177 HB 0.06 0.06 0.17 -0.04 1.89 2.14 1sgwA1 ILE 177 HG12 0.11 0.02 -0.45 -0.04 1.49 1.13 1sgwA1 ILE 177 HG13 0.14 0.01 -0.15 -0.04 1.21 1.18 1sgwA1 ILE 177 HG23 0.08 -0.02 -0.22 -0.04 0.93 0.73 1sgwA1 ILE 177 HD13 0.23 -0.01 -0.20 -0.04 0.88 0.87 1sgwA1 VAL 178 H 0.08 0.19 0.10 -0.55 8.24 8.07 1sgwA1 VAL 178 HA 0.17 0.32 0.86 -0.75 4.13 4.73 1sgwA1 VAL 178 HB 0.05 -0.13 0.05 -0.04 2.12 2.05 1sgwA1 VAL 178 HG13 0.07 -0.01 -0.17 -0.04 0.97 0.81 1sgwA1 VAL 178 HG23 0.04 0.05 -0.39 -0.04 0.95 0.61 1sgwA1 ILE 179 H 0.15 0.78 0.33 -0.55 8.25 8.96 1sgwA1 ILE 179 HA 0.07 0.21 1.03 -0.75 4.18 4.74 1sgwA1 ILE 179 HB 0.18 0.02 0.15 -0.04 1.89 2.20 1sgwA1 ILE 179 HG12 0.15 -0.02 -0.03 -0.04 1.49 1.55 1sgwA1 ILE 179 HG13 0.11 -0.03 -0.49 -0.04 1.21 0.76 1sgwA1 ILE 179 HG23 0.34 -0.03 -0.13 -0.04 0.93 1.08 1sgwA1 ILE 179 HD13 0.13 0.00 -0.14 -0.04 0.88 0.83 1sgwA1 ILE 180 H 0.08 0.73 0.45 -0.55 8.25 8.96 1sgwA1 ILE 180 HA 0.15 0.31 1.02 -0.75 4.18 4.90 1sgwA1 ILE 180 HB 0.09 0.01 0.20 -0.04 1.89 2.15 1sgwA1 ILE 180 HG12 0.05 0.07 -0.11 -0.04 1.49 1.46 1sgwA1 ILE 180 HG13 0.07 -0.11 -0.22 -0.04 1.21 0.92 1sgwA1 ILE 180 HG23 0.09 -0.00 -0.20 -0.04 0.93 0.77 1sgwA1 ILE 180 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.77 1sgwA1 SER 181 H 0.13 0.38 0.43 -0.55 8.46 8.85 1sgwA1 SER 181 HA 0.20 0.40 0.97 -0.75 4.49 5.30 1sgwA1 SER 181 HB2 0.15 0.03 0.15 -0.04 3.95 4.25 1sgwA1 SER 181 HB3 0.18 0.04 0.00 -0.04 3.93 4.12 1sgwA1 SER 182 H 0.16 0.58 0.33 -0.55 8.46 8.98 1sgwA1 SER 182 HA 0.08 0.07 0.55 -0.75 4.49 4.44 1sgwA1 SER 182 HB2 0.05 -0.11 0.17 -0.04 3.95 4.02 1sgwA1 SER 182 HB3 0.07 0.13 -0.16 -0.04 3.93 3.92 1sgwA1 ARG 183 H 0.06 0.17 0.16 -0.55 8.46 8.29 1sgwA1 ARG 183 HA 0.10 0.36 0.89 -0.75 4.34 4.94 1sgwA1 ARG 183 HB2 0.04 -0.00 0.10 -0.04 1.90 2.00 1sgwA1 ARG 183 HB3 0.05 0.02 0.08 -0.04 1.80 1.91 1sgwA1 ARG 183 HG2 0.05 -0.06 0.11 -0.04 1.67 1.73 1sgwA1 ARG 183 HG3 0.06 -0.00 -0.04 -0.04 1.67 1.65 1sgwA1 ARG 183 HD2 0.03 0.03 0.03 -0.04 3.22 3.27 1sgwA1 ARG 183 HD3 0.03 0.01 0.06 -0.04 3.22 3.28 1sgwA1 GLU 184 H 0.03 0.18 -0.13 -0.55 8.60 8.14 1sgwA1 GLU 184 HA -0.05 0.13 0.68 -0.75 4.29 4.29 1sgwA1 GLU 184 HB2 -0.05 0.05 0.04 -0.04 2.09 2.09 1sgwA1 GLU 184 HB3 0.00 -0.01 -0.29 -0.04 1.99 1.65 1sgwA1 GLU 184 HG2 -0.01 -0.17 -0.11 -0.04 2.34 2.01 1sgwA1 GLU 184 HG3 -0.06 0.37 -0.29 -0.04 2.34 2.33 1sgwA1 GLU 185 H -0.39 0.13 0.06 -0.55 8.60 7.85 1sgwA1 LEU 186 H -0.22 0.25 0.09 -0.55 8.37 7.94 1sgwA1 LEU 186 HA -0.31 0.15 0.88 -0.75 4.35 4.31 1sgwA1 LEU 186 HB2 -0.35 0.03 0.04 -0.04 1.64 1.32 1sgwA1 LEU 186 HB3 -1.05 -0.06 -0.07 -0.04 1.64 0.42 1sgwA1 LEU 186 HG -0.16 0.09 -0.38 -0.04 1.64 1.15 1sgwA1 LEU 186 HD13 -0.07 0.00 -0.12 -0.04 0.93 0.69 1sgwA1 LEU 186 HD23 -0.04 0.02 -0.09 -0.04 0.89 0.74 1sgwA1 SER 187 H -0.26 0.16 0.08 -0.55 8.46 7.89 1sgwA1 SER 187 HA -0.10 0.13 0.30 -0.75 4.49 4.06 1sgwA1 SER 187 HB2 -0.03 0.07 0.04 -0.04 3.95 3.98 1sgwA1 SER 187 HB3 -0.08 -0.01 0.08 -0.04 3.93 3.88 1sgwA1 TYR 188 H -0.53 -0.05 -0.29 -0.55 8.29 6.87 1sgwA1 TYR 188 HA -0.02 0.23 0.57 -0.75 4.56 4.58 1sgwA1 TYR 188 HB2 -0.01 0.07 0.08 -0.04 3.06 3.16 1sgwA1 TYR 188 HB3 -0.03 -0.00 -0.01 -0.04 2.98 2.90 1sgwA1 TYR 188 HD2 -0.04 0.04 -0.17 -0.04 7.15 6.94 1sgwA1 TYR 188 HE2 -0.08 -0.01 -0.10 -0.04 6.85 6.62 1sgwA1 CYS 189 H -0.23 0.29 -0.44 -0.55 8.50 7.58 1sgwA1 CYS 189 HA 0.02 0.12 0.84 -0.75 4.58 4.81 1sgwA1 CYS 189 HB2 -0.13 0.02 0.00 -0.04 2.97 2.83 1sgwA1 CYS 189 HB3 -0.05 0.11 -0.13 -0.04 2.97 2.86 1sgwA1 ASP 190 H 0.00 0.11 0.16 -0.55 8.40 8.12 1sgwA1 ASP 190 HA -0.00 0.06 0.33 -0.75 4.63 4.27 1sgwA1 ASP 190 HB2 -0.00 0.07 0.04 -0.04 2.71 2.77 1sgwA1 ASP 190 HB3 0.00 0.01 0.08 -0.04 2.70 2.74 1sgwA1 VAL 191 H -0.03 0.50 0.01 -0.55 8.24 8.17 1sgwA1 VAL 191 HA -0.02 0.17 0.90 -0.75 4.13 4.43 1sgwA1 VAL 191 HB -0.07 -0.01 0.13 -0.04 2.12 2.12 1sgwA1 VAL 191 HG13 -0.06 -0.03 -0.18 -0.04 0.97 0.66 1sgwA1 VAL 191 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 1sgwA1 ASN 192 H -0.00 0.25 0.11 -0.55 8.53 8.35 1sgwA1 ASN 192 HA 0.03 0.22 0.95 -0.75 4.76 5.20 1sgwA1 ASN 192 HB2 0.03 0.03 0.13 -0.04 2.88 3.03 1sgwA1 ASN 192 HB3 0.13 -0.08 -0.00 -0.04 2.79 2.80 1sgwA1 ASN 192 HD21 -0.11 0.49 -0.02 -0.04 7.03 7.35 1sgwA1 ASN 192 HD22 -0.05 0.02 -0.11 -0.04 7.74 7.57 1sgwA1 GLU 193 H 0.04 0.73 0.18 -0.55 8.60 9.00 1sgwA1 GLU 193 HA 0.07 0.20 0.98 -0.75 4.29 4.79 1sgwA1 GLU 193 HB2 -0.10 -0.02 0.04 -0.04 2.09 1.96 1sgwA1 GLU 193 HB3 0.35 0.01 -0.11 -0.04 1.99 2.20 1sgwA1 GLU 193 HG2 -0.05 -0.02 -0.29 -0.04 2.34 1.94 1sgwA1 GLU 193 HG3 0.04 -0.00 -0.13 -0.04 2.34 2.21 1sgwA1 ASN 194 H -0.03 0.23 0.08 -0.55 8.53 8.26 1sgwA1 ASN 194 HA -0.81 0.13 0.68 -0.75 4.76 4.00 1sgwA1 ASN 194 HB2 -0.04 0.04 0.10 -0.04 2.88 2.95 1sgwA1 ASN 194 HB3 -0.05 0.01 0.18 -0.04 2.79 2.89 1sgwA1 ASN 194 HD21 0.06 0.02 0.01 -0.04 7.03 7.08 1sgwA1 ASN 194 HD22 0.12 0.03 0.01 -0.04 7.74 7.86 1sgwA1 LEU 195 H -0.09 0.71 0.37 -0.55 8.37 8.81 1sgwA1 LEU 195 HA 0.25 0.11 0.33 -0.75 4.35 4.29 1sgwA1 LEU 195 HB2 0.07 0.03 0.00 -0.04 1.64 1.70 1sgwA1 LEU 195 HB3 0.10 0.03 -0.03 -0.04 1.64 1.70 1sgwA1 LEU 195 HG 0.16 0.05 -0.04 -0.04 1.64 1.77 1sgwA1 LEU 195 HD13 0.04 -0.01 -0.29 -0.04 0.93 0.63 1sgwA1 LEU 195 HD23 0.15 0.01 -0.15 -0.04 0.89 0.86 1sgwA1 HIS 196 H 0.08 0.07 -0.22 -0.55 8.41 7.79 1sgwA1 HIS 196 HA -0.01 0.10 0.52 -0.75 4.63 4.48 1sgwA1 HIS 196 HB2 -0.01 0.00 0.12 -0.04 3.26 3.33 1sgwA1 HIS 196 HB3 -0.04 0.00 0.03 -0.04 3.20 3.15 1sgwA1 HIS 196 HD2 -0.03 -0.01 -0.09 -0.04 6.97 6.80 1sgwA1 HIS 196 HE1 -0.00 0.02 0.02 -0.04 7.75 7.73 1sgwA1 LYS 197 H -0.14 0.29 -0.32 -0.55 8.42 7.70 1sgwA1 LYS 197 HA -0.30 0.04 0.36 -0.75 4.32 3.67 1sgwA1 LYS 197 HB2 -0.88 0.08 0.04 -0.04 1.87 1.06 1sgwA1 LYS 197 HB3 -0.71 0.02 0.03 -0.04 1.79 1.09 1sgwA1 LYS 197 HG2 -0.16 -0.04 0.06 -0.04 1.46 1.28 1sgwA1 LYS 197 HG3 -0.16 0.04 0.12 -0.04 1.46 1.42 1sgwA1 LYS 197 HD2 -0.24 0.03 0.04 -0.04 1.69 1.47 1sgwA1 LYS 197 HD3 -0.10 -0.03 0.05 -0.04 1.68 1.56 1sgwA1 LYS 197 HE2 -0.04 -0.13 0.10 -0.04 2.99 2.89 1sgwA1 LYS 197 HE3 -0.17 0.08 0.02 -0.04 2.99 2.88 1sgwA1 TYR 198 H -0.09 0.36 -0.44 -0.55 8.29 7.56 1sgwA1 TYR 198 HA -0.04 0.27 0.87 -0.75 4.56 4.90 1sgwA1 TYR 198 HB2 -0.03 0.00 0.00 -0.04 3.06 3.00 1sgwA1 TYR 198 HB3 -0.03 -0.04 0.12 -0.04 2.98 2.98 1sgwA1 TYR 198 HD2 0.01 0.10 -0.11 -0.04 7.15 7.11 1sgwA1 TYR 198 HE2 0.07 0.02 -0.09 -0.04 6.85 6.80 1sgwA1 SER 199 H -0.06 0.22 -0.07 -0.55 8.46 8.00 1sgwA1 SER 199 HA 0.04 0.17 0.52 -0.75 4.49 4.46 1sgwA1 SER 199 HB2 0.05 -0.06 0.13 -0.04 3.95 4.03 1sgwA1 SER 199 HB3 -0.03 0.01 0.18 -0.04 3.93 4.05 1sgwA1 THR 200 H 0.02 0.44 0.14 -0.55 8.28 8.33 1sgwA1 THR 200 HA 0.00 0.13 0.28 -0.75 4.39 4.04 1sgwA1 THR 200 HB 0.02 0.02 0.11 -0.04 4.32 4.43 1sgwA1 THR 200 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20