============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 5 1.000 6.834 5.723 -10.136 -99.200 -91.000 PHE 21 1.000 0.962 5.036 -9.977 -99.200 -91.000 PHE 40 1.000 26.351 5.812 -10.492 -99.200 -91.000 HIS 50 0.900 12.798 23.449 -20.852 -99.200 -91.000 PHE 56 1.000 1.852 25.840 -13.026 -99.200 -91.000 HIS 59 0.900 -3.414 22.940 -15.760 -99.200 -91.000 HIS 64 0.900 12.581 14.632 -5.867 -99.200 -91.000 HIS 85 0.900 17.891 -6.088 -17.572 -99.200 -91.000 HIS 87 0.900 18.435 3.324 -12.463 -99.200 -91.000 PHE 95 1.000 20.388 -0.332 -3.164 -99.200 -91.000 TYR 98 0.840 19.333 -6.602 -0.984 -99.200 -91.000 PHE 103 1.000 8.783 -6.592 -10.940 -99.200 -91.000 TYR 108 0.840 4.638 -3.321 -12.024 -99.200 -91.000 HIS 113 0.900 14.222 -6.892 -18.771 -99.200 -91.000 PHE 120 1.000 19.826 15.930 -17.289 -99.200 -91.000 TYR 127 0.840 12.413 17.815 -19.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zggA13 MET 1 HA -0.02 -0.08 0.26 -0.75 4.52 3.92 1zggA13 MET 1 HB2 0.00 0.08 0.13 -0.04 2.15 2.33 1zggA13 MET 1 HB3 0.02 0.01 0.19 -0.04 2.03 2.20 1zggA13 MET 1 HG2 -0.00 0.11 0.02 -0.04 2.63 2.71 1zggA13 MET 1 HG3 -0.03 -0.12 -0.21 -0.04 2.56 2.15 1zggA13 MET 1 HE3 -0.09 0.03 -0.02 -0.04 2.10 1.98 1zggA13 ASP 2 H -0.05 0.15 0.19 -0.55 8.40 8.14 1zggA13 ASP 2 HA -0.03 0.32 0.86 -0.75 4.63 5.03 1zggA13 ASP 2 HB2 -0.02 0.12 -0.07 -0.04 2.71 2.69 1zggA13 ASP 2 HB3 -0.04 -0.07 0.14 -0.04 2.70 2.69 1zggA13 ILE 3 H -0.12 0.53 0.25 -0.55 8.25 8.37 1zggA13 ILE 3 HA -0.25 0.32 0.92 -0.75 4.18 4.42 1zggA13 ILE 3 HB -0.57 -0.06 0.08 -0.04 1.89 1.30 1zggA13 ILE 3 HG12 -0.27 0.05 -0.21 -0.04 1.49 1.01 1zggA13 ILE 3 HG13 -0.18 0.05 -0.18 -0.04 1.21 0.86 1zggA13 ILE 3 HG23 -0.80 -0.02 -0.31 -0.04 0.93 -0.25 1zggA13 ILE 3 HD13 -0.37 0.01 -0.12 -0.04 0.88 0.36 1zggA13 ILE 4 H -0.22 0.65 0.27 -0.55 8.25 8.41 1zggA13 ILE 4 HA -0.11 0.13 0.82 -0.75 4.18 4.27 1zggA13 ILE 4 HB -0.04 -0.08 0.09 -0.04 1.89 1.82 1zggA13 ILE 4 HG12 -0.02 -0.01 -0.21 -0.04 1.49 1.21 1zggA13 ILE 4 HG13 -0.06 0.15 -0.08 -0.04 1.21 1.18 1zggA13 ILE 4 HG23 0.03 -0.01 -0.32 -0.04 0.93 0.59 1zggA13 ILE 4 HD13 0.02 0.03 -0.26 -0.04 0.88 0.63 1zggA13 PHE 5 H -0.03 0.72 0.30 -0.55 8.34 8.77 1zggA13 PHE 5 HA -0.07 0.24 0.89 -0.75 4.62 4.92 1zggA13 PHE 5 HB2 -0.04 0.03 0.25 -0.04 3.15 3.34 1zggA13 PHE 5 HB3 -0.05 -0.10 0.08 -0.04 3.06 2.95 1zggA13 PHE 5 HD2 -0.05 0.02 -0.01 -0.04 7.28 7.20 1zggA13 PHE 5 HE2 -0.10 0.04 -0.09 -0.04 7.38 7.19 1zggA13 PHE 5 HZ -0.68 0.07 -0.10 -0.04 7.32 6.57 1zggA13 VAL 6 H 0.02 0.67 0.35 -0.55 8.24 8.73 1zggA13 VAL 6 HA 0.02 0.28 1.03 -0.75 4.13 4.70 1zggA13 VAL 6 HB 0.02 0.11 -0.65 -0.04 2.12 1.57 1zggA13 VAL 6 HG13 -0.10 0.03 -0.20 -0.04 0.97 0.65 1zggA13 VAL 6 HG23 0.16 -0.05 -0.36 -0.04 0.95 0.65 1zggA13 CYS 7 H 0.04 0.59 0.46 -0.55 8.50 9.04 1zggA13 CYS 7 HA -0.13 0.09 0.66 -0.75 4.58 4.45 1zggA13 CYS 7 HB2 0.03 0.00 0.17 -0.04 2.97 3.13 1zggA13 CYS 7 HB3 -0.03 0.15 0.03 -0.04 2.97 3.08 1zggA13 THR 8 H 0.20 0.23 0.18 -0.55 8.28 8.34 1zggA13 THR 8 HA 0.07 -0.01 0.11 -0.75 4.39 3.80 1zggA13 THR 8 HB 0.01 0.04 0.14 -0.04 4.32 4.47 1zggA13 THR 8 HG23 0.09 0.05 -0.01 -0.04 1.22 1.31 1zggA13 GLY 9 H -0.05 0.04 -0.00 -0.55 8.43 7.88 1zggA13 GLY 9 HA2 0.01 0.31 0.49 -0.51 4.01 4.30 1zggA13 GLY 9 HA3 -0.13 0.07 0.28 -0.51 4.01 3.72 1zggA13 ASN 10 H 0.03 0.47 -0.16 -0.55 8.53 8.33 1zggA13 ASN 10 HA 0.03 0.02 0.40 -0.75 4.76 4.46 1zggA13 ASN 10 HB2 0.02 0.08 -0.13 -0.04 2.88 2.81 1zggA13 ASN 10 HB3 0.06 0.01 -0.43 -0.04 2.79 2.40 1zggA13 ASN 10 HD21 0.08 0.34 0.21 -0.04 7.03 7.62 1zggA13 ASN 10 HD22 0.16 -0.04 -0.04 -0.04 7.74 7.77 1zggA13 THR 11 H 0.03 0.71 -0.30 -0.55 8.28 8.16 1zggA13 THR 11 HA 0.11 0.05 0.14 -0.75 4.39 3.94 1zggA13 THR 11 HB 0.26 -0.01 0.02 -0.04 4.32 4.55 1zggA13 THR 11 HG23 0.13 0.04 -0.09 -0.04 1.22 1.27 1zggA13 CYS 12 H -0.04 -0.02 -0.56 -0.55 8.50 7.34 1zggA13 CYS 12 HA 0.35 0.04 0.38 -0.75 4.58 4.60 1zggA13 CYS 12 HB2 0.00 -0.06 -0.06 -0.04 2.97 2.80 1zggA13 CYS 12 HB3 0.05 0.04 0.04 -0.04 2.97 3.06 1zggA13 ARG 13 H 0.06 0.23 -0.18 -0.55 8.46 8.01 1zggA13 ARG 13 HA 0.08 0.12 0.57 -0.75 4.34 4.37 1zggA13 ARG 13 HB2 0.03 0.01 -0.47 -0.04 1.90 1.44 1zggA13 ARG 13 HB3 0.01 -0.03 -0.14 -0.04 1.80 1.60 1zggA13 ARG 13 HG2 -0.01 -0.08 0.03 -0.04 1.67 1.57 1zggA13 ARG 13 HG3 0.03 0.09 0.10 -0.04 1.67 1.84 1zggA13 ARG 13 HD2 -0.00 -0.06 -0.07 -0.04 3.22 3.05 1zggA13 ARG 13 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.17 1zggA13 SER 14 H 0.01 0.18 0.19 -0.55 8.46 8.30 1zggA13 SER 14 HA 0.01 0.04 0.19 -0.75 4.49 3.98 1zggA13 SER 14 HB2 -0.05 0.03 0.13 -0.04 3.95 4.02 1zggA13 SER 14 HB3 0.02 0.12 0.10 -0.04 3.93 4.13 1zggA13 PRO 15 HA -0.11 0.16 0.34 -0.51 4.44 4.31 1zggA13 PRO 15 HB2 -0.04 0.05 -0.12 -0.04 2.28 2.13 1zggA13 PRO 15 HB3 -0.56 0.08 -0.06 -0.04 2.02 1.44 1zggA13 PRO 15 HG2 0.00 0.02 -0.15 -0.04 2.03 1.86 1zggA13 PRO 15 HG3 -0.06 0.02 -0.17 -0.04 2.03 1.77 1zggA13 PRO 15 HD2 -0.01 0.05 -0.23 -0.04 3.68 3.45 1zggA13 PRO 15 HD3 -0.16 0.10 -0.10 -0.04 3.65 3.45 1zggA13 MET 16 H -0.01 0.18 -0.46 -0.55 8.47 7.64 1zggA13 MET 16 HA 0.01 0.07 0.51 -0.75 4.52 4.35 1zggA13 MET 16 HB2 0.02 0.15 0.12 -0.04 2.15 2.39 1zggA13 MET 16 HB3 0.03 0.04 -0.01 -0.04 2.03 2.04 1zggA13 MET 16 HG2 0.08 0.03 -0.00 -0.04 2.63 2.69 1zggA13 MET 16 HG3 0.09 -0.10 -0.05 -0.04 2.56 2.46 1zggA13 MET 16 HE3 0.14 0.02 0.01 -0.04 2.10 2.23 1zggA13 ALA 17 H -0.10 0.52 -0.10 -0.55 8.40 8.17 1zggA13 ALA 17 HA -0.25 0.05 0.28 -0.75 4.34 3.68 1zggA13 ALA 17 HB3 -0.51 0.03 0.04 -0.04 1.41 0.92 1zggA13 GLU 18 H -0.15 0.47 -0.15 -0.55 8.60 8.23 1zggA13 GLU 18 HA 0.12 0.08 0.34 -0.75 4.29 4.08 1zggA13 GLU 18 HB2 0.14 0.04 -0.04 -0.04 2.09 2.19 1zggA13 GLU 18 HB3 0.04 0.02 0.05 -0.04 1.99 2.06 1zggA13 GLU 18 HG2 0.18 0.02 -0.16 -0.04 2.34 2.34 1zggA13 GLU 18 HG3 0.25 0.01 -0.27 -0.04 2.34 2.29 1zggA13 ALA 19 H -0.01 0.45 -0.28 -0.55 8.40 8.02 1zggA13 ALA 19 HA 0.04 0.08 0.27 -0.75 4.34 3.98 1zggA13 ALA 19 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 1zggA13 LEU 20 H -0.04 0.58 -0.16 -0.55 8.37 8.21 1zggA13 LEU 20 HA -0.02 0.05 0.34 -0.75 4.35 3.97 1zggA13 LEU 20 HB2 -0.04 0.12 0.05 -0.04 1.64 1.73 1zggA13 LEU 20 HB3 -0.03 0.03 -0.05 -0.04 1.64 1.55 1zggA13 LEU 20 HG -0.02 -0.03 -0.02 -0.04 1.64 1.53 1zggA13 LEU 20 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1zggA13 LEU 20 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 1zggA13 PHE 21 H 0.02 0.55 -0.24 -0.55 8.34 8.12 1zggA13 PHE 21 HA -0.00 0.03 0.37 -0.75 4.62 4.26 1zggA13 PHE 21 HB2 -0.16 0.00 0.07 -0.04 3.15 3.02 1zggA13 PHE 21 HB3 0.15 0.04 0.05 -0.04 3.06 3.25 1zggA13 PHE 21 HD2 0.12 -0.02 -0.12 -0.04 7.28 7.22 1zggA13 PHE 21 HE2 0.08 0.05 -0.12 -0.04 7.38 7.35 1zggA13 PHE 21 HZ 0.07 0.06 -0.14 -0.04 7.32 7.28 1zggA13 LYS 22 H 0.09 0.57 -0.17 -0.55 8.42 8.37 1zggA13 LYS 22 HA 0.00 0.02 0.43 -0.75 4.32 4.03 1zggA13 LYS 22 HB2 0.05 0.09 0.16 -0.04 1.87 2.13 1zggA13 LYS 22 HB3 0.03 -0.01 0.02 -0.04 1.79 1.80 1zggA13 LYS 22 HG2 0.09 -0.00 0.00 -0.04 1.46 1.51 1zggA13 LYS 22 HG3 0.18 -0.03 -0.01 -0.04 1.46 1.56 1zggA13 LYS 22 HD2 0.13 -0.04 -0.05 -0.04 1.69 1.68 1zggA13 LYS 22 HD3 0.11 -0.01 -0.22 -0.04 1.68 1.51 1zggA13 LYS 22 HE2 0.06 0.03 -0.03 -0.04 2.99 3.01 1zggA13 LYS 22 HE3 0.07 0.02 -0.00 -0.04 2.99 3.03 1zggA13 SER 23 H -0.04 0.53 -0.17 -0.55 8.46 8.24 1zggA13 SER 23 HA -0.04 0.04 0.42 -0.75 4.49 4.15 1zggA13 SER 23 HB2 -0.02 0.03 0.10 -0.04 3.95 4.03 1zggA13 SER 23 HB3 -0.04 0.06 0.12 -0.04 3.93 4.03 1zggA13 ILE 24 H -0.17 0.56 -0.13 -0.55 8.25 7.96 1zggA13 ILE 24 HA -0.12 0.01 0.40 -0.75 4.18 3.72 1zggA13 ILE 24 HB -0.36 0.05 0.12 -0.04 1.89 1.65 1zggA13 ILE 24 HG12 -0.07 -0.03 -0.01 -0.04 1.49 1.34 1zggA13 ILE 24 HG13 -0.08 0.08 0.01 -0.04 1.21 1.18 1zggA13 ILE 24 HG23 -0.17 0.01 -0.13 -0.04 0.93 0.60 1zggA13 ILE 24 HD13 0.00 -0.04 -0.15 -0.04 0.88 0.65 1zggA13 ALA 25 H -0.45 0.68 -0.17 -0.55 8.40 7.92 1zggA13 ALA 25 HA -0.23 -0.00 0.36 -0.75 4.34 3.71 1zggA13 ALA 25 HB3 -0.23 0.01 -0.01 -0.04 1.41 1.14 1zggA13 GLU 26 H -0.11 0.53 -0.16 -0.55 8.60 8.31 1zggA13 GLU 26 HA -0.03 0.06 0.39 -0.75 4.29 3.96 1zggA13 GLU 26 HB2 -0.03 0.03 0.14 -0.04 2.09 2.19 1zggA13 GLU 26 HB3 -0.04 0.08 0.18 -0.04 1.99 2.17 1zggA13 GLU 26 HG2 -0.02 0.00 -0.10 -0.04 2.34 2.18 1zggA13 GLU 26 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.33 1zggA13 ARG 27 H -0.07 0.51 -0.14 -0.55 8.46 8.21 1zggA13 ARG 27 HA -0.03 0.05 0.48 -0.75 4.34 4.09 1zggA13 ARG 27 HB2 -0.03 -0.07 0.08 -0.04 1.90 1.84 1zggA13 ARG 27 HB3 -0.04 -0.01 0.10 -0.04 1.80 1.82 1zggA13 ARG 27 HG2 -0.07 0.15 0.22 -0.04 1.67 1.92 1zggA13 ARG 27 HG3 -0.05 0.00 -0.07 -0.04 1.67 1.51 1zggA13 ARG 27 HD2 -0.04 -0.06 -0.02 -0.04 3.22 3.06 1zggA13 ARG 27 HD3 -0.03 -0.05 -0.02 -0.04 3.22 3.08 1zggA13 GLU 28 H -0.07 0.48 -0.15 -0.55 8.60 8.31 1zggA13 GLU 28 HA -0.02 0.01 0.51 -0.75 4.29 4.03 1zggA13 GLU 28 HB2 -0.07 0.05 0.13 -0.04 2.09 2.16 1zggA13 GLU 28 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.90 1zggA13 GLU 28 HG2 -0.06 0.04 0.05 -0.04 2.34 2.34 1zggA13 GLU 28 HG3 -0.03 -0.09 -0.03 -0.04 2.34 2.15 1zggA13 GLY 29 H -0.03 0.37 -0.29 -0.55 8.43 7.93 1zggA13 GLY 29 HA2 -0.01 0.04 0.31 -0.51 4.01 3.83 1zggA13 GLY 29 HA3 -0.01 0.00 0.53 -0.51 4.01 4.02 1zggA13 LEU 30 H -0.02 0.39 0.02 -0.55 8.37 8.21 1zggA13 LEU 30 HA 0.03 0.12 0.55 -0.75 4.35 4.29 1zggA13 LEU 30 HB2 -0.02 -0.04 0.08 -0.04 1.64 1.62 1zggA13 LEU 30 HB3 0.07 -0.04 -0.14 -0.04 1.64 1.48 1zggA13 LEU 30 HG 0.04 0.06 -0.12 -0.04 1.64 1.58 1zggA13 LEU 30 HD13 0.12 0.01 -0.05 -0.04 0.93 0.97 1zggA13 LEU 30 HD23 0.09 0.01 -0.14 -0.04 0.89 0.82 1zggA13 ASN 31 H 0.05 0.25 0.05 -0.55 8.53 8.33 1zggA13 ASN 31 HA 0.03 0.09 0.75 -0.75 4.76 4.87 1zggA13 ASN 31 HB2 0.02 0.05 -0.08 -0.04 2.88 2.83 1zggA13 ASN 31 HB3 0.03 -0.00 0.13 -0.04 2.79 2.90 1zggA13 ASN 31 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.98 1zggA13 ASN 31 HD22 0.02 -0.04 -0.06 -0.04 7.74 7.62 1zggA13 VAL 32 H 0.06 0.25 0.13 -0.55 8.24 8.13 1zggA13 VAL 32 HA 0.05 0.30 0.75 -0.75 4.13 4.48 1zggA13 VAL 32 HB 0.11 0.06 -0.02 -0.04 2.12 2.23 1zggA13 VAL 32 HG13 0.18 -0.00 -0.24 -0.04 0.97 0.87 1zggA13 VAL 32 HG23 0.24 -0.04 -0.28 -0.04 0.95 0.84 1zggA13 ASN 33 H 0.03 0.58 0.38 -0.55 8.53 8.97 1zggA13 ASN 33 HA 0.06 0.11 0.53 -0.75 4.76 4.70 1zggA13 ASN 33 HB2 0.02 0.07 0.10 -0.04 2.88 3.03 1zggA13 ASN 33 HB3 0.01 -0.04 0.14 -0.04 2.79 2.86 1zggA13 ASN 33 HD21 0.01 -0.10 -0.23 -0.04 7.03 6.67 1zggA13 ASN 33 HD22 0.03 0.01 -0.06 -0.04 7.74 7.68 1zggA13 VAL 34 H 0.07 0.30 0.20 -0.55 8.24 8.27 1zggA13 VAL 34 HA -0.03 0.10 0.71 -0.75 4.13 4.15 1zggA13 VAL 34 HB 0.18 0.03 0.18 -0.04 2.12 2.46 1zggA13 VAL 34 HG13 0.19 -0.00 -0.18 -0.04 0.97 0.94 1zggA13 VAL 34 HG23 0.27 -0.00 -0.07 -0.04 0.95 1.10 1zggA13 ARG 35 H -0.01 0.75 0.44 -0.55 8.46 9.09 1zggA13 ARG 35 HA 0.10 0.14 0.70 -0.75 4.34 4.52 1zggA13 ARG 35 HB2 0.01 -0.00 -0.09 -0.04 1.90 1.78 1zggA13 ARG 35 HB3 0.06 -0.02 -0.02 -0.04 1.80 1.78 1zggA13 ARG 35 HG2 0.05 -0.02 -0.04 -0.04 1.67 1.62 1zggA13 ARG 35 HG3 0.07 0.08 0.07 -0.04 1.67 1.85 1zggA13 ARG 35 HD2 0.02 -0.05 -0.49 -0.04 3.22 2.66 1zggA13 ARG 35 HD3 0.01 0.00 -0.21 -0.04 3.22 2.98 1zggA13 SER 36 H 0.12 0.30 0.17 -0.55 8.46 8.50 1zggA13 SER 36 HA 0.09 0.35 0.91 -0.75 4.49 5.08 1zggA13 SER 36 HB2 -0.17 -0.15 -0.22 -0.04 3.95 3.37 1zggA13 SER 36 HB3 0.02 0.14 -0.29 -0.04 3.93 3.76 1zggA13 ALA 37 H 0.05 0.56 0.36 -0.55 8.40 8.83 1zggA13 ALA 37 HA 0.10 0.24 0.62 -0.75 4.34 4.54 1zggA13 ALA 37 HB3 0.08 0.02 -0.22 -0.04 1.41 1.25 1zggA13 GLY 38 H 0.06 0.37 0.19 -0.55 8.43 8.51 1zggA13 GLY 38 HA2 0.17 0.00 0.45 -0.51 4.01 4.12 1zggA13 GLY 38 HA3 0.07 0.01 0.25 -0.51 4.01 3.83 1zggA13 VAL 39 H -0.05 0.05 0.04 -0.55 8.24 7.73 1zggA13 VAL 39 HA -0.33 0.16 0.53 -0.75 4.13 3.73 1zggA13 VAL 39 HB -0.85 0.11 0.04 -0.04 2.12 1.38 1zggA13 VAL 39 HG13 -0.40 0.01 -0.03 -0.04 0.97 0.51 1zggA13 VAL 39 HG23 -0.53 -0.03 0.04 -0.04 0.95 0.40 1zggA13 PHE 40 H -0.02 0.41 -0.04 -0.55 8.34 8.14 1zggA13 PHE 40 HA -0.05 0.26 0.78 -0.75 4.62 4.86 1zggA13 PHE 40 HB2 -0.08 -0.10 -0.01 -0.04 3.15 2.92 1zggA13 PHE 40 HB3 -0.06 0.02 0.14 -0.04 3.06 3.13 1zggA13 PHE 40 HD2 -0.10 -0.05 -0.01 -0.04 7.28 7.08 1zggA13 PHE 40 HE2 -0.10 -0.01 -0.02 -0.04 7.38 7.20 1zggA13 PHE 40 HZ -0.10 0.02 -0.02 -0.04 7.32 7.18 1zggA13 ALA 41 H 0.01 0.15 -0.24 -0.55 8.40 7.77 1zggA13 ALA 41 HA 0.05 0.08 0.67 -0.75 4.34 4.38 1zggA13 ALA 41 HB3 0.05 -0.04 -0.23 -0.04 1.41 1.15 1zggA13 SER 42 H 0.05 0.15 0.07 -0.55 8.46 8.18 1zggA13 SER 42 HA 0.04 0.22 0.76 -0.75 4.49 4.75 1zggA13 SER 42 HB2 0.04 -0.06 -0.01 -0.04 3.95 3.89 1zggA13 SER 42 HB3 0.03 0.10 0.01 -0.04 3.93 4.03 1zggA13 PRO 43 HA 0.02 0.29 0.44 -0.51 4.44 4.68 1zggA13 PRO 43 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 1zggA13 PRO 43 HB3 0.01 0.06 0.13 -0.04 2.02 2.17 1zggA13 PRO 43 HG2 0.02 0.05 0.09 -0.04 2.03 2.14 1zggA13 PRO 43 HG3 0.02 0.02 0.12 -0.04 2.03 2.15 1zggA13 PRO 43 HD2 0.02 0.12 0.18 -0.04 3.68 3.97 1zggA13 PRO 43 HD3 0.03 0.14 0.16 -0.04 3.65 3.94 1zggA13 ASN 44 H -0.00 0.35 0.21 -0.55 8.53 8.54 1zggA13 ASN 44 HA -0.00 0.05 0.37 -0.75 4.76 4.43 1zggA13 ASN 44 HB2 0.00 -0.03 -0.00 -0.04 2.88 2.81 1zggA13 ASN 44 HB3 0.01 0.10 -0.02 -0.04 2.79 2.84 1zggA13 ASN 44 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 1zggA13 ASN 44 HD22 0.00 -0.02 0.05 -0.04 7.74 7.73 1zggA13 GLY 45 H 0.03 0.13 -0.31 -0.55 8.43 7.74 1zggA13 GLY 45 HA2 0.04 0.18 0.65 -0.51 4.01 4.37 1zggA13 GLY 45 HA3 0.06 -0.02 0.33 -0.51 4.01 3.86 1zggA13 LYS 46 H 0.07 0.29 0.17 -0.55 8.42 8.40 1zggA13 LYS 46 HA 0.09 -0.01 0.52 -0.75 4.32 4.16 1zggA13 LYS 46 HB2 0.03 0.06 0.27 -0.04 1.87 2.19 1zggA13 LYS 46 HB3 0.02 0.09 0.04 -0.04 1.79 1.90 1zggA13 LYS 46 HG2 0.02 -0.06 -0.14 -0.04 1.46 1.24 1zggA13 LYS 46 HG3 0.02 0.10 -0.12 -0.04 1.46 1.42 1zggA13 LYS 46 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 1zggA13 LYS 46 HD3 0.00 0.03 -0.07 -0.04 1.68 1.60 1zggA13 LYS 46 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1zggA13 LYS 46 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.93 1zggA13 ALA 47 H 0.10 0.41 0.20 -0.55 8.40 8.56 1zggA13 ALA 47 HA 0.10 -0.07 0.33 -0.75 4.34 3.94 1zggA13 ALA 47 HB3 0.07 -0.00 0.02 -0.04 1.41 1.45 1zggA13 THR 48 H 0.05 0.03 0.22 -0.55 8.28 8.02 1zggA13 THR 48 HA -0.02 0.29 0.49 -0.75 4.39 4.39 1zggA13 THR 48 HB -0.08 0.12 0.17 -0.04 4.32 4.49 1zggA13 THR 48 HG23 0.21 0.06 0.08 -0.04 1.22 1.52 1zggA13 PRO 49 HA -0.11 0.16 0.35 -0.51 4.44 4.33 1zggA13 PRO 49 HB2 -0.23 0.05 0.11 -0.04 2.28 2.17 1zggA13 PRO 49 HB3 -0.13 0.10 0.13 -0.04 2.02 2.08 1zggA13 PRO 49 HG2 -0.47 0.01 0.04 -0.04 2.03 1.56 1zggA13 PRO 49 HG3 -0.20 0.11 0.09 -0.04 2.03 1.99 1zggA13 PRO 49 HD2 -0.17 0.04 0.25 -0.04 3.68 3.76 1zggA13 PRO 49 HD3 -0.11 0.25 0.22 -0.04 3.65 3.98 1zggA13 HIS 50 H -0.31 -0.08 -0.60 -0.55 8.41 6.87 1zggA13 HIS 50 HA -0.21 0.22 0.87 -0.75 4.63 4.75 1zggA13 HIS 50 HB2 -0.83 0.01 -0.02 -0.04 3.26 2.38 1zggA13 HIS 50 HB3 -0.38 -0.03 -0.05 -0.04 3.20 2.69 1zggA13 HIS 50 HD2 -0.07 0.18 -0.01 -0.04 6.97 7.02 1zggA13 HIS 50 HE1 0.01 0.05 0.00 -0.04 7.75 7.77 1zggA13 ALA 51 H -0.54 0.02 0.01 -0.55 8.40 7.35 1zggA13 ALA 51 HA -0.10 0.13 0.52 -0.75 4.34 4.15 1zggA13 ALA 51 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1zggA13 VAL 52 H -0.08 0.44 -0.08 -0.55 8.24 7.98 1zggA13 VAL 52 HA 0.03 0.03 0.26 -0.75 4.13 3.70 1zggA13 VAL 52 HB -0.01 0.01 -0.04 -0.04 2.12 2.04 1zggA13 VAL 52 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 1zggA13 VAL 52 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.82 1zggA13 GLU 53 H -0.03 0.05 -0.61 -0.55 8.60 7.47 1zggA13 GLU 53 HA 0.11 0.11 0.35 -0.75 4.29 4.11 1zggA13 GLU 53 HB2 0.04 0.18 0.09 -0.04 2.09 2.36 1zggA13 GLU 53 HB3 0.04 -0.01 0.12 -0.04 1.99 2.10 1zggA13 GLU 53 HG2 0.07 -0.01 0.04 -0.04 2.34 2.40 1zggA13 GLU 53 HG3 0.07 -0.03 -0.07 -0.04 2.34 2.27 1zggA13 ALA 54 H -0.01 0.46 -0.27 -0.55 8.40 8.04 1zggA13 ALA 54 HA 0.01 0.05 0.39 -0.75 4.34 4.04 1zggA13 ALA 54 HB3 0.06 0.02 0.08 -0.04 1.41 1.52 1zggA13 LEU 55 H 0.04 0.51 -0.17 -0.55 8.37 8.20 1zggA13 LEU 55 HA -0.01 0.14 0.52 -0.75 4.35 4.26 1zggA13 LEU 55 HB2 0.05 0.05 0.09 -0.04 1.64 1.79 1zggA13 LEU 55 HB3 0.04 -0.05 -0.03 -0.04 1.64 1.56 1zggA13 LEU 55 HG 0.03 -0.02 -0.00 -0.04 1.64 1.60 1zggA13 LEU 55 HD13 0.00 0.04 -0.06 -0.04 0.93 0.87 1zggA13 LEU 55 HD23 0.03 0.03 -0.06 -0.04 0.89 0.85 1zggA13 PHE 56 H 0.15 0.46 -0.21 -0.55 8.34 8.20 1zggA13 PHE 56 HA 0.01 -0.11 0.73 -0.75 4.62 4.50 1zggA13 PHE 56 HB2 0.01 0.05 0.14 -0.04 3.15 3.31 1zggA13 PHE 56 HB3 -0.01 0.06 0.17 -0.04 3.06 3.24 1zggA13 PHE 56 HD2 0.03 -0.03 -0.01 -0.04 7.28 7.23 1zggA13 PHE 56 HE2 0.05 0.02 -0.02 -0.04 7.38 7.39 1zggA13 PHE 56 HZ 0.05 0.02 -0.01 -0.04 7.32 7.33 1zggA13 GLU 57 H -0.00 0.59 -0.10 -0.55 8.60 8.55 1zggA13 GLU 57 HA -0.39 0.07 0.46 -0.75 4.29 3.67 1zggA13 GLU 57 HB2 -0.03 -0.00 0.12 -0.04 2.09 2.13 1zggA13 GLU 57 HB3 -0.08 0.08 0.16 -0.04 1.99 2.10 1zggA13 GLU 57 HG2 -0.14 0.03 -0.07 -0.04 2.34 2.12 1zggA13 GLU 57 HG3 -0.12 -0.00 0.07 -0.04 2.34 2.25 1zggA13 LYS 58 H -0.15 0.36 -0.15 -0.55 8.42 7.93 1zggA13 LYS 58 HA -0.20 0.09 0.56 -0.75 4.32 4.02 1zggA13 LYS 58 HB2 -0.07 -0.01 0.09 -0.04 1.87 1.85 1zggA13 LYS 58 HB3 -0.06 -0.04 0.05 -0.04 1.79 1.70 1zggA13 LYS 58 HG2 -0.04 0.05 -0.00 -0.04 1.46 1.43 1zggA13 LYS 58 HG3 -0.05 0.02 0.08 -0.04 1.46 1.46 1zggA13 LYS 58 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.53 1zggA13 LYS 58 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.63 1zggA13 LYS 58 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1zggA13 LYS 58 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1zggA13 HIS 59 H -0.36 0.09 -0.87 -0.55 8.41 6.73 1zggA13 HIS 59 HA -0.29 0.05 0.32 -0.75 4.63 3.95 1zggA13 HIS 59 HB2 -0.10 0.13 0.12 -0.04 3.26 3.37 1zggA13 HIS 59 HB3 -0.14 -0.07 0.14 -0.04 3.20 3.09 1zggA13 HIS 59 HD2 -0.57 0.00 0.07 -0.04 6.97 6.43 1zggA13 HIS 59 HE1 -0.09 -0.08 0.01 -0.04 7.75 7.54 1zggA13 ILE 60 H -0.01 0.40 0.13 -0.55 8.25 8.22 1zggA13 ILE 60 HA 0.03 0.22 0.71 -0.75 4.18 4.38 1zggA13 ILE 60 HB 0.02 -0.10 -0.05 -0.04 1.89 1.71 1zggA13 ILE 60 HG12 0.00 0.08 -0.15 -0.04 1.49 1.39 1zggA13 ILE 60 HG13 -0.01 0.09 -0.62 -0.04 1.21 0.63 1zggA13 ILE 60 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 1zggA13 ILE 60 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 1zggA13 ALA 61 H 0.11 0.07 -0.07 -0.55 8.40 7.96 1zggA13 ALA 61 HA 0.29 -0.05 0.26 -0.75 4.34 4.08 1zggA13 ALA 61 HB3 0.22 0.05 -0.02 -0.04 1.41 1.62 1zggA13 LEU 62 H 0.11 -0.04 -0.12 -0.55 8.37 7.77 1zggA13 LEU 62 HA 0.07 0.12 0.35 -0.75 4.35 4.13 1zggA13 LEU 62 HB2 0.05 0.00 -0.01 -0.04 1.64 1.64 1zggA13 LEU 62 HB3 0.06 -0.08 -0.02 -0.04 1.64 1.56 1zggA13 LEU 62 HG 0.05 0.17 -0.20 -0.04 1.64 1.62 1zggA13 LEU 62 HD13 0.04 -0.06 -0.36 -0.04 0.93 0.50 1zggA13 LEU 62 HD23 0.08 -0.03 -0.32 -0.04 0.89 0.58 1zggA13 ASN 63 H 0.09 0.26 0.07 -0.55 8.53 8.40 1zggA13 ASN 63 HA 0.06 -0.04 0.26 -0.75 4.76 4.29 1zggA13 ASN 63 HB2 0.05 0.14 -0.14 -0.04 2.88 2.89 1zggA13 ASN 63 HB3 0.04 -0.00 0.01 -0.04 2.79 2.80 1zggA13 ASN 63 HD21 0.02 0.49 0.27 -0.04 7.03 7.77 1zggA13 ASN 63 HD22 -0.01 -0.07 0.03 -0.04 7.74 7.65 1zggA13 HIS 64 H 0.10 0.23 0.16 -0.55 8.41 8.36 1zggA13 HIS 64 HA 0.03 0.22 0.67 -0.75 4.63 4.80 1zggA13 HIS 64 HB2 0.04 0.09 -0.23 -0.04 3.26 3.12 1zggA13 HIS 64 HB3 0.04 -0.16 -0.11 -0.04 3.20 2.93 1zggA13 HIS 64 HD2 0.05 -0.15 -0.46 -0.04 6.97 6.36 1zggA13 HIS 64 HE1 0.05 0.12 0.04 -0.04 7.75 7.92 1zggA13 VAL 65 H -0.68 0.33 0.12 -0.55 8.24 7.46 1zggA13 VAL 65 HA -0.05 0.15 1.01 -0.75 4.13 4.48 1zggA13 VAL 65 HB -0.13 0.01 0.17 -0.04 2.12 2.12 1zggA13 VAL 65 HG13 -0.04 0.03 0.09 -0.04 0.97 1.00 1zggA13 VAL 65 HG23 -0.04 -0.00 -0.13 -0.04 0.95 0.74 1zggA13 SER 66 H 0.03 0.41 -0.08 -0.55 8.46 8.28 1zggA13 SER 66 HA 0.25 -0.03 0.21 -0.75 4.49 4.17 1zggA13 SER 66 HB2 0.06 -0.04 0.09 -0.04 3.95 4.01 1zggA13 SER 66 HB3 0.10 -0.03 0.02 -0.04 3.93 3.97 1zggA13 SER 67 H 0.14 0.23 0.14 -0.55 8.46 8.42 1zggA13 SER 67 HA 0.04 0.04 0.12 -0.75 4.49 3.94 1zggA13 SER 67 HB2 0.06 -0.02 -0.01 -0.04 3.95 3.95 1zggA13 SER 67 HB3 0.04 0.07 0.08 -0.04 3.93 4.08 1zggA13 PRO 68 HA 0.02 0.06 0.49 -0.51 4.44 4.49 1zggA13 PRO 68 HB2 -0.02 0.10 -0.10 -0.04 2.28 2.23 1zggA13 PRO 68 HB3 -0.00 0.23 0.00 -0.04 2.02 2.21 1zggA13 PRO 68 HG2 0.03 -0.03 -0.07 -0.04 2.03 1.91 1zggA13 PRO 68 HG3 0.02 0.08 0.01 -0.04 2.03 2.10 1zggA13 PRO 68 HD2 0.03 0.10 0.15 -0.04 3.68 3.92 1zggA13 PRO 68 HD3 0.03 0.12 -0.02 -0.04 3.65 3.74 1zggA13 LEU 69 H -0.01 0.52 0.18 -0.55 8.37 8.51 1zggA13 LEU 69 HA 0.10 0.10 0.71 -0.75 4.35 4.51 1zggA13 LEU 69 HB2 0.08 -0.11 -0.11 -0.04 1.64 1.46 1zggA13 LEU 69 HB3 -0.00 -0.02 -0.09 -0.04 1.64 1.48 1zggA13 LEU 69 HG 0.30 0.03 -0.31 -0.04 1.64 1.61 1zggA13 LEU 69 HD13 0.19 0.03 -0.14 -0.04 0.93 0.97 1zggA13 LEU 69 HD23 0.15 -0.01 -0.18 -0.04 0.89 0.81 1zggA13 THR 70 H 0.14 0.20 0.13 -0.55 8.28 8.20 1zggA13 THR 70 HA 0.36 0.25 0.74 -0.75 4.39 4.98 1zggA13 THR 70 HB 0.09 -0.07 0.09 -0.04 4.32 4.39 1zggA13 THR 70 HG23 0.06 0.03 -0.19 -0.04 1.22 1.08 1zggA13 GLU 71 H 0.15 0.26 0.13 -0.55 8.60 8.60 1zggA13 GLU 71 HA -1.03 0.10 0.03 -0.75 4.29 2.64 1zggA13 GLU 71 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 1zggA13 GLU 71 HB3 -0.05 0.01 0.10 -0.04 1.99 2.01 1zggA13 GLU 71 HG2 -0.14 0.00 -0.05 -0.04 2.34 2.11 1zggA13 GLU 71 HG3 -0.43 0.02 0.04 -0.04 2.34 1.93 1zggA13 GLU 72 H -0.04 0.08 -0.14 -0.55 8.60 7.95 1zggA13 GLU 72 HA -0.07 0.14 0.39 -0.75 4.29 4.01 1zggA13 GLU 72 HB2 -0.02 0.09 0.02 -0.04 2.09 2.14 1zggA13 GLU 72 HB3 -0.02 0.02 0.07 -0.04 1.99 2.03 1zggA13 GLU 72 HG2 0.00 -0.14 -0.02 -0.04 2.34 2.14 1zggA13 GLU 72 HG3 -0.00 0.06 -0.10 -0.04 2.34 2.26 1zggA13 LEU 73 H -0.02 0.13 -0.28 -0.55 8.37 7.64 1zggA13 LEU 73 HA -0.02 0.12 0.44 -0.75 4.35 4.14 1zggA13 LEU 73 HB2 0.02 -0.01 0.06 -0.04 1.64 1.68 1zggA13 LEU 73 HB3 0.04 0.02 0.13 -0.04 1.64 1.79 1zggA13 LEU 73 HG 0.02 0.02 -0.24 -0.04 1.64 1.40 1zggA13 LEU 73 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1zggA13 LEU 73 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.81 1zggA13 MET 74 H -0.12 0.32 -0.18 -0.55 8.47 7.94 1zggA13 MET 74 HA -0.05 0.01 0.26 -0.75 4.52 3.99 1zggA13 MET 74 HB2 -0.07 -0.08 -0.08 -0.04 2.15 1.88 1zggA13 MET 74 HB3 -0.64 -0.04 -0.04 -0.04 2.03 1.27 1zggA13 MET 74 HG2 -0.95 -0.09 -0.10 -0.04 2.63 1.45 1zggA13 MET 74 HG3 -0.38 0.13 -0.13 -0.04 2.56 2.14 1zggA13 MET 74 HE3 0.23 -0.02 -0.18 -0.04 2.10 2.09 1zggA13 GLU 75 H -0.17 0.47 -0.19 -0.55 8.60 8.17 1zggA13 GLU 75 HA -0.16 0.07 0.39 -0.75 4.29 3.84 1zggA13 GLU 75 HB2 -0.10 -0.01 0.13 -0.04 2.09 2.07 1zggA13 GLU 75 HB3 -0.10 -0.01 -0.01 -0.04 1.99 1.82 1zggA13 GLU 75 HG2 -0.19 -0.01 -0.01 -0.04 2.34 2.10 1zggA13 GLU 75 HG3 -0.11 -0.09 -0.04 -0.04 2.34 2.06 1zggA13 SER 76 H -0.07 0.28 -0.26 -0.55 8.46 7.87 1zggA13 SER 76 HA -0.04 -0.00 0.44 -0.75 4.49 4.13 1zggA13 SER 76 HB2 -0.03 0.02 0.13 -0.04 3.95 4.03 1zggA13 SER 76 HB3 -0.02 -0.07 0.01 -0.04 3.93 3.81 1zggA13 ALA 77 H -0.05 0.36 -0.24 -0.55 8.40 7.92 1zggA13 ALA 77 HA -0.04 0.01 0.40 -0.75 4.34 3.95 1zggA13 ALA 77 HB3 -0.05 -0.02 -0.07 -0.04 1.41 1.23 1zggA13 ASP 78 H -0.06 0.37 0.36 -0.55 8.40 8.52 1zggA13 ASP 78 HA -0.04 0.18 0.79 -0.75 4.63 4.81 1zggA13 ASP 78 HB2 -0.03 0.05 0.08 -0.04 2.71 2.77 1zggA13 ASP 78 HB3 -0.04 -0.20 0.25 -0.04 2.70 2.67 1zggA13 LEU 79 H -0.08 0.43 0.42 -0.55 8.37 8.58 1zggA13 LEU 79 HA -0.00 0.31 0.91 -0.75 4.35 4.82 1zggA13 LEU 79 HB2 -0.12 0.04 -0.13 -0.04 1.64 1.40 1zggA13 LEU 79 HB3 -0.23 -0.14 -0.00 -0.04 1.64 1.23 1zggA13 LEU 79 HG -0.21 -0.02 -0.08 -0.04 1.64 1.29 1zggA13 LEU 79 HD13 -0.03 0.04 0.04 -0.04 0.93 0.95 1zggA13 LEU 79 HD23 -0.68 -0.01 -0.11 -0.04 0.89 0.04 1zggA13 VAL 80 H 0.01 0.75 0.37 -0.55 8.24 8.81 1zggA13 VAL 80 HA -0.12 0.08 0.86 -0.75 4.13 4.20 1zggA13 VAL 80 HB 0.03 -0.01 -0.06 -0.04 2.12 2.03 1zggA13 VAL 80 HG13 0.04 -0.04 -0.12 -0.04 0.97 0.80 1zggA13 VAL 80 HG23 0.01 0.03 -0.31 -0.04 0.95 0.64 1zggA13 LEU 81 H -0.13 0.72 0.21 -0.55 8.37 8.63 1zggA13 LEU 81 HA -0.01 0.34 1.03 -0.75 4.35 4.96 1zggA13 LEU 81 HB2 -0.37 0.02 -0.20 -0.04 1.64 1.05 1zggA13 LEU 81 HB3 0.01 -0.12 0.04 -0.04 1.64 1.52 1zggA13 LEU 81 HG -0.22 0.12 -0.08 -0.04 1.64 1.42 1zggA13 LEU 81 HD13 -0.47 0.01 -0.15 -0.04 0.93 0.29 1zggA13 LEU 81 HD23 0.06 -0.01 -0.25 -0.04 0.89 0.65 1zggA13 ALA 82 H 0.03 0.73 0.31 -0.55 8.40 8.92 1zggA13 ALA 82 HA -0.22 0.26 0.84 -0.75 4.34 4.46 1zggA13 ALA 82 HB3 -0.05 -0.02 -0.05 -0.04 1.41 1.25 1zggA13 MET 83 H -0.24 0.59 0.43 -0.55 8.47 8.70 1zggA13 MET 83 HA 0.01 0.08 0.33 -0.75 4.52 4.19 1zggA13 MET 83 HB2 -0.06 -0.08 0.30 -0.04 2.15 2.27 1zggA13 MET 83 HB3 0.01 0.01 0.18 -0.04 2.03 2.19 1zggA13 MET 83 HG2 -0.01 -0.09 -0.05 -0.04 2.63 2.45 1zggA13 MET 83 HG3 0.01 0.05 0.01 -0.04 2.56 2.58 1zggA13 MET 83 HE3 0.07 0.01 -0.10 -0.04 2.10 2.04 1zggA13 THR 84 H 0.03 0.17 -0.07 -0.55 8.28 7.86 1zggA13 THR 84 HA 0.10 0.35 0.68 -0.75 4.39 4.77 1zggA13 THR 84 HB 0.08 -0.01 0.18 -0.04 4.32 4.53 1zggA13 THR 84 HG23 0.06 0.04 -0.05 -0.04 1.22 1.23 1zggA13 HIS 85 H 0.17 0.28 0.19 -0.55 8.41 8.50 1zggA13 HIS 85 HA 0.04 0.13 0.57 -0.75 4.63 4.62 1zggA13 HIS 85 HB2 -0.05 -0.01 0.16 -0.04 3.26 3.32 1zggA13 HIS 85 HB3 -0.10 0.04 0.10 -0.04 3.20 3.20 1zggA13 HIS 85 HD2 -0.02 -0.03 0.06 -0.04 6.97 6.93 1zggA13 HIS 85 HE1 -0.19 0.07 -0.03 -0.04 7.75 7.57 1zggA13 GLN 86 H 0.03 0.06 -0.12 -0.55 8.47 7.90 1zggA13 GLN 86 HA -0.14 0.19 0.54 -0.75 4.36 4.20 1zggA13 GLN 86 HB2 -0.02 0.08 0.08 -0.04 2.15 2.26 1zggA13 GLN 86 HB3 0.02 -0.09 0.07 -0.04 2.02 1.98 1zggA13 GLN 86 HG2 -0.01 0.05 -0.02 -0.04 2.40 2.37 1zggA13 GLN 86 HG3 -0.02 -0.03 -0.20 -0.04 2.39 2.10 1zggA13 GLN 86 HE21 -0.07 -0.14 0.07 -0.04 6.97 6.79 1zggA13 GLN 86 HE22 -0.07 0.10 -0.02 -0.04 7.69 7.65 1zggA13 HIS 87 H 0.12 0.01 -0.26 -0.55 8.41 7.74 1zggA13 HIS 87 HA -0.03 0.09 0.41 -0.75 4.63 4.35 1zggA13 HIS 87 HB2 0.01 -0.04 0.12 -0.04 3.26 3.31 1zggA13 HIS 87 HB3 0.02 0.05 0.14 -0.04 3.20 3.37 1zggA13 HIS 87 HD2 0.01 -0.16 0.08 -0.04 6.97 6.85 1zggA13 HIS 87 HE1 -0.05 0.10 -0.17 -0.04 7.75 7.60 1zggA13 LYS 88 H 0.10 0.40 -0.19 -0.55 8.42 8.18 1zggA13 LYS 88 HA 0.09 0.04 0.40 -0.75 4.32 4.10 1zggA13 LYS 88 HB2 0.13 -0.04 -0.01 -0.04 1.87 1.91 1zggA13 LYS 88 HB3 0.13 0.06 0.14 -0.04 1.79 2.08 1zggA13 LYS 88 HG2 0.09 0.04 -0.18 -0.04 1.46 1.37 1zggA13 LYS 88 HG3 0.06 -0.01 -0.06 -0.04 1.46 1.41 1zggA13 LYS 88 HD2 0.09 -0.06 -0.43 -0.04 1.69 1.25 1zggA13 LYS 88 HD3 0.31 -0.13 -0.09 -0.04 1.68 1.73 1zggA13 LYS 88 HE2 0.16 -0.07 -0.06 -0.04 2.99 2.97 1zggA13 LYS 88 HE3 -0.03 0.15 -0.04 -0.04 2.99 3.03 1zggA13 GLN 89 H -0.16 0.43 -0.31 -0.55 8.47 7.90 1zggA13 GLN 89 HA -0.11 0.06 0.40 -0.75 4.36 3.96 1zggA13 GLN 89 HB2 -0.19 0.07 0.16 -0.04 2.15 2.15 1zggA13 GLN 89 HB3 -0.14 0.00 -0.01 -0.04 2.02 1.84 1zggA13 GLN 89 HG2 -0.22 0.01 -0.01 -0.04 2.40 2.14 1zggA13 GLN 89 HG3 -0.60 0.03 0.02 -0.04 2.39 1.80 1zggA13 GLN 89 HE21 -0.81 0.19 -0.41 -0.04 6.97 5.89 1zggA13 GLN 89 HE22 -0.28 -0.05 -0.14 -0.04 7.69 7.18 1zggA13 ILE 90 H -0.09 0.42 -0.15 -0.55 8.25 7.88 1zggA13 ILE 90 HA -0.11 0.09 0.48 -0.75 4.18 3.88 1zggA13 ILE 90 HB -0.25 0.00 0.17 -0.04 1.89 1.78 1zggA13 ILE 90 HG12 -0.01 0.04 -0.01 -0.04 1.49 1.47 1zggA13 ILE 90 HG13 -0.07 0.17 0.00 -0.04 1.21 1.27 1zggA13 ILE 90 HG23 -0.24 -0.00 -0.06 -0.04 0.93 0.59 1zggA13 ILE 90 HD13 -0.01 -0.05 -0.07 -0.04 0.88 0.72 1zggA13 ILE 91 H -0.10 0.54 -0.15 -0.55 8.25 8.00 1zggA13 ILE 91 HA -0.39 0.01 0.36 -0.75 4.18 3.40 1zggA13 ILE 91 HB 0.03 0.16 0.13 -0.04 1.89 2.17 1zggA13 ILE 91 HG12 -0.04 -0.03 -0.06 -0.04 1.49 1.33 1zggA13 ILE 91 HG13 0.04 0.05 0.03 -0.04 1.21 1.30 1zggA13 ILE 91 HG23 0.15 0.01 -0.17 -0.04 0.93 0.88 1zggA13 ILE 91 HD13 0.17 -0.03 -0.15 -0.04 0.88 0.82 1zggA13 ALA 92 H -0.06 0.51 -0.26 -0.55 8.40 8.04 1zggA13 ALA 92 HA -0.01 0.14 0.16 -0.75 4.34 3.88 1zggA13 ALA 92 HB3 -0.03 0.02 0.02 -0.04 1.41 1.39 1zggA13 SER 93 H -0.13 0.34 -0.70 -0.55 8.46 7.43 1zggA13 SER 93 HA -0.08 0.10 0.88 -0.75 4.49 4.64 1zggA13 SER 93 HB2 -0.09 0.03 0.10 -0.04 3.95 3.94 1zggA13 SER 93 HB3 -0.07 -0.05 0.09 -0.04 3.93 3.86 1zggA13 GLN 94 H -0.25 0.43 0.17 -0.55 8.47 8.27 1zggA13 GLN 94 HA -0.15 0.13 0.80 -0.75 4.36 4.39 1zggA13 GLN 94 HB2 -0.33 -0.02 0.12 -0.04 2.15 1.88 1zggA13 GLN 94 HB3 -0.32 -0.03 0.11 -0.04 2.02 1.74 1zggA13 GLN 94 HG2 -0.59 0.06 0.06 -0.04 2.40 1.88 1zggA13 GLN 94 HG3 -1.38 0.03 0.04 -0.04 2.39 1.04 1zggA13 GLN 94 HE21 -2.39 -0.07 -0.11 -0.04 6.97 4.35 1zggA13 GLN 94 HE22 -0.44 0.48 0.07 -0.04 7.69 7.75 1zggA13 PHE 95 H -0.22 0.52 0.14 -0.55 8.34 8.23 1zggA13 PHE 95 HA -0.17 0.11 0.72 -0.75 4.62 4.53 1zggA13 PHE 95 HB2 -0.15 0.15 0.02 -0.04 3.15 3.13 1zggA13 PHE 95 HB3 -0.22 -0.03 0.07 -0.04 3.06 2.83 1zggA13 PHE 95 HD2 0.00 0.07 -0.14 -0.04 7.28 7.17 1zggA13 PHE 95 HE2 -0.00 -0.09 -0.15 -0.04 7.38 7.10 1zggA13 PHE 95 HZ -0.01 -0.07 -0.67 -0.04 7.32 6.54 1zggA13 GLY 96 H -0.11 -0.01 -0.52 -0.55 8.43 7.25 1zggA13 GLY 96 HA2 -0.11 0.14 0.29 -0.51 4.01 3.82 1zggA13 GLY 96 HA3 -0.23 0.12 0.68 -0.51 4.01 4.06 1zggA13 ARG 97 H -0.08 0.16 0.12 -0.55 8.46 8.11 1zggA13 ARG 97 HA 0.00 0.03 0.33 -0.75 4.34 3.95 1zggA13 ARG 97 HB2 0.00 0.03 0.18 -0.04 1.90 2.07 1zggA13 ARG 97 HB3 0.03 0.01 0.22 -0.04 1.80 2.02 1zggA13 ARG 97 HG2 0.00 0.02 0.07 -0.04 1.67 1.72 1zggA13 ARG 97 HG3 0.01 -0.04 0.07 -0.04 1.67 1.67 1zggA13 ARG 97 HD2 -0.03 0.15 0.00 -0.04 3.22 3.30 1zggA13 ARG 97 HD3 -0.03 -0.01 0.09 -0.04 3.22 3.22 1zggA13 TYR 98 H -0.01 0.70 -0.44 -0.55 8.29 7.99 1zggA13 TYR 98 HA 0.00 0.10 0.52 -0.75 4.56 4.43 1zggA13 TYR 98 HB2 0.10 0.03 -0.08 -0.04 3.06 3.07 1zggA13 TYR 98 HB3 -0.00 0.02 0.06 -0.04 2.98 3.01 1zggA13 TYR 98 HD2 -0.08 -0.06 -0.15 -0.04 7.15 6.81 1zggA13 TYR 98 HE2 -0.07 -0.05 -0.04 -0.04 6.85 6.64 1zggA13 ARG 99 H 0.09 0.05 -0.67 -0.55 8.46 7.38 1zggA13 ARG 99 HA 0.03 0.00 0.33 -0.75 4.34 3.96 1zggA13 ARG 99 HB2 0.00 0.01 0.04 -0.04 1.90 1.91 1zggA13 ARG 99 HB3 0.02 -0.01 0.02 -0.04 1.80 1.79 1zggA13 ARG 99 HG2 0.02 -0.04 -0.02 -0.04 1.67 1.59 1zggA13 ARG 99 HG3 0.01 0.09 -0.15 -0.04 1.67 1.58 1zggA13 ARG 99 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.09 1zggA13 ARG 99 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 1zggA13 ASP 100 H 0.03 0.15 -0.62 -0.55 8.40 7.41 1zggA13 ASP 100 HA -0.08 0.03 0.42 -0.75 4.63 4.25 1zggA13 ASP 100 HB2 0.01 -0.02 0.08 -0.04 2.71 2.74 1zggA13 ASP 100 HB3 0.01 0.03 0.03 -0.04 2.70 2.72 1zggA13 LYS 101 H -0.01 0.40 -0.20 -0.55 8.42 8.06 1zggA13 LYS 101 HA 0.07 0.20 0.77 -0.75 4.32 4.61 1zggA13 LYS 101 HB2 0.03 0.17 0.11 -0.04 1.87 2.13 1zggA13 LYS 101 HB3 0.00 -0.02 0.00 -0.04 1.79 1.73 1zggA13 LYS 101 HG2 0.01 0.08 -0.04 -0.04 1.46 1.47 1zggA13 LYS 101 HG3 0.02 -0.15 -0.36 -0.04 1.46 0.93 1zggA13 LYS 101 HD2 -0.03 -0.07 -0.20 -0.04 1.69 1.35 1zggA13 LYS 101 HD3 -0.03 -0.02 -0.42 -0.04 1.68 1.17 1zggA13 LYS 101 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.83 1zggA13 LYS 101 HE3 -0.11 -0.14 -0.07 -0.04 2.99 2.62 1zggA13 VAL 102 H -0.14 0.46 -0.31 -0.55 8.24 7.69 1zggA13 VAL 102 HA 0.02 0.19 0.87 -0.75 4.13 4.45 1zggA13 VAL 102 HB -0.03 0.03 0.03 -0.04 2.12 2.12 1zggA13 VAL 102 HG13 0.05 -0.06 -0.18 -0.04 0.97 0.73 1zggA13 VAL 102 HG23 0.07 -0.00 -0.15 -0.04 0.95 0.83 1zggA13 PHE 103 H 0.14 0.57 0.35 -0.55 8.34 8.85 1zggA13 PHE 103 HA 0.09 0.11 0.71 -0.75 4.62 4.78 1zggA13 PHE 103 HB2 -0.00 0.03 0.06 -0.04 3.15 3.20 1zggA13 PHE 103 HB3 0.17 -0.09 0.02 -0.04 3.06 3.12 1zggA13 PHE 103 HD2 0.03 -0.05 -0.19 -0.04 7.28 7.03 1zggA13 PHE 103 HE2 0.05 -0.00 -0.05 -0.04 7.38 7.34 1zggA13 PHE 103 HZ 0.07 -0.01 -0.01 -0.04 7.32 7.33 1zggA13 THR 104 H 0.22 0.16 0.10 -0.55 8.28 8.21 1zggA13 THR 104 HA 0.14 0.26 0.78 -0.75 4.39 4.81 1zggA13 THR 104 HB 0.18 -0.17 0.06 -0.04 4.32 4.35 1zggA13 THR 104 HG23 0.18 -0.00 -0.10 -0.04 1.22 1.26 1zggA13 LEU 105 H 0.09 0.59 0.20 -0.55 8.37 8.70 1zggA13 LEU 105 HA 0.11 0.13 0.14 -0.75 4.35 3.98 1zggA13 LEU 105 HB2 0.06 -0.02 -0.11 -0.04 1.64 1.53 1zggA13 LEU 105 HB3 0.06 -0.04 0.03 -0.04 1.64 1.66 1zggA13 LEU 105 HG 0.06 0.06 -0.23 -0.04 1.64 1.49 1zggA13 LEU 105 HD13 0.10 0.02 -0.10 -0.04 0.93 0.91 1zggA13 LEU 105 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 1zggA13 LYS 106 H 0.08 0.07 -0.23 -0.55 8.42 7.79 1zggA13 LYS 106 HA 0.05 0.16 0.53 -0.75 4.32 4.30 1zggA13 LYS 106 HB2 0.06 -0.15 -0.12 -0.04 1.87 1.61 1zggA13 LYS 106 HB3 0.03 0.15 -0.09 -0.04 1.79 1.84 1zggA13 LYS 106 HG2 0.05 -0.09 -0.25 -0.04 1.46 1.13 1zggA13 LYS 106 HG3 0.04 -0.06 -0.06 -0.04 1.46 1.35 1zggA13 LYS 106 HD2 0.03 0.04 -0.03 -0.04 1.69 1.68 1zggA13 LYS 106 HD3 0.03 0.02 -0.05 -0.04 1.68 1.64 1zggA13 LYS 106 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1zggA13 LYS 106 HE3 0.03 -0.07 -0.12 -0.04 2.99 2.79 1zggA13 GLU 107 H 0.08 -0.13 -0.43 -0.55 8.60 7.58 1zggA13 GLU 107 HA -0.07 0.03 -0.02 -0.75 4.29 3.48 1zggA13 GLU 107 HB2 -0.15 -0.13 -0.10 -0.04 2.09 1.67 1zggA13 GLU 107 HB3 0.13 -0.04 0.11 -0.04 1.99 2.15 1zggA13 GLU 107 HG2 0.15 0.16 -0.26 -0.04 2.34 2.35 1zggA13 GLU 107 HG3 -0.29 0.03 -0.19 -0.04 2.34 1.86 1zggA13 TYR 108 H 0.22 0.56 -0.25 -0.55 8.29 8.27 1zggA13 TYR 108 HA -0.12 0.07 0.20 -0.75 4.56 3.96 1zggA13 TYR 108 HB2 0.02 -0.06 -0.03 -0.04 3.06 2.95 1zggA13 TYR 108 HB3 -0.03 0.05 -0.06 -0.04 2.98 2.89 1zggA13 TYR 108 HD2 -0.61 -0.05 -0.10 -0.04 7.15 6.35 1zggA13 TYR 108 HE2 -0.42 0.09 -0.04 -0.04 6.85 6.44 1zggA13 VAL 109 H 0.05 0.13 -0.51 -0.55 8.24 7.36 1zggA13 VAL 109 HA -0.12 0.21 0.57 -0.75 4.13 4.03 1zggA13 VAL 109 HB 0.04 -0.02 0.06 -0.04 2.12 2.16 1zggA13 VAL 109 HG13 0.02 0.00 -0.08 -0.04 0.97 0.87 1zggA13 VAL 109 HG23 0.14 0.03 -0.16 -0.04 0.95 0.92 1zggA13 THR 110 H -0.02 0.56 0.14 -0.55 8.28 8.42 1zggA13 THR 110 HA -0.03 0.19 0.70 -0.75 4.39 4.50 1zggA13 THR 110 HB -0.01 -0.03 0.08 -0.04 4.32 4.32 1zggA13 THR 110 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.11 1zggA13 GLY 111 H -0.05 0.34 0.00 -0.55 8.43 8.18 1zggA13 GLY 111 HA2 -0.06 0.11 0.30 -0.51 4.01 3.85 1zggA13 GLY 111 HA3 -0.05 0.09 0.55 -0.51 4.01 4.09 1zggA13 SER 112 H -0.05 0.16 -0.33 -0.55 8.46 7.69 1zggA13 SER 112 HA -0.12 0.11 0.77 -0.75 4.49 4.50 1zggA13 SER 112 HB2 -0.01 -0.02 -0.11 -0.04 3.95 3.76 1zggA13 SER 112 HB3 -0.01 -0.00 -0.01 -0.04 3.93 3.88 1zggA13 HIS 113 H -0.12 0.17 0.10 -0.55 8.41 8.01 1zggA13 HIS 113 HA 0.01 -0.09 0.49 -0.75 4.63 4.29 1zggA13 HIS 113 HB2 -0.05 0.07 0.08 -0.04 3.26 3.32 1zggA13 HIS 113 HB3 -0.02 -0.12 0.10 -0.04 3.20 3.12 1zggA13 HIS 113 HD2 -0.16 0.05 0.06 -0.04 6.97 6.88 1zggA13 HIS 113 HE1 -0.27 0.07 -0.00 -0.04 7.75 7.50 1zggA13 GLY 114 H 0.15 0.14 0.27 -0.55 8.43 8.44 1zggA13 GLY 114 HA2 0.07 0.08 0.42 -0.51 4.01 4.07 1zggA13 GLY 114 HA3 0.06 0.19 0.32 -0.51 4.01 4.07 1zggA13 ASP 115 H 0.05 0.32 0.22 -0.55 8.40 8.44 1zggA13 ASP 115 HA 0.05 0.26 0.90 -0.75 4.63 5.08 1zggA13 ASP 115 HB2 0.04 0.05 0.20 -0.04 2.71 2.96 1zggA13 ASP 115 HB3 0.05 -0.09 -0.09 -0.04 2.70 2.53 1zggA13 VAL 116 H 0.03 0.30 0.24 -0.55 8.24 8.25 1zggA13 VAL 116 HA 0.02 0.15 0.69 -0.75 4.13 4.24 1zggA13 VAL 116 HB 0.02 -0.06 0.04 -0.04 2.12 2.07 1zggA13 VAL 116 HG13 0.00 0.05 -0.03 -0.04 0.97 0.95 1zggA13 VAL 116 HG23 0.02 0.01 -0.20 -0.04 0.95 0.75 1zggA13 LEU 117 H 0.00 0.15 0.10 -0.55 8.37 8.07 1zggA13 LEU 117 HA -0.01 0.01 0.34 -0.75 4.35 3.94 1zggA13 LEU 117 HB2 -0.01 0.04 0.10 -0.04 1.64 1.74 1zggA13 LEU 117 HB3 -0.03 -0.02 0.05 -0.04 1.64 1.60 1zggA13 LEU 117 HG -0.02 0.02 0.00 -0.04 1.64 1.60 1zggA13 LEU 117 HD13 -0.03 0.02 -0.07 -0.04 0.93 0.81 1zggA13 LEU 117 HD23 -0.06 -0.03 -0.27 -0.04 0.89 0.49 1zggA13 ASP 118 H -0.01 0.15 0.15 -0.55 8.40 8.15 1zggA13 ASP 118 HA -0.01 0.17 0.84 -0.75 4.63 4.88 1zggA13 ASP 118 HB2 0.02 0.02 0.14 -0.04 2.71 2.85 1zggA13 ASP 118 HB3 0.02 0.03 0.24 -0.04 2.70 2.95 1zggA13 PRO 119 HA -0.24 0.14 0.37 -0.51 4.44 4.20 1zggA13 PRO 119 HB2 -1.73 -0.08 -0.10 -0.04 2.28 0.33 1zggA13 PRO 119 HB3 -0.43 0.13 -0.29 -0.04 2.02 1.39 1zggA13 PRO 119 HG2 -0.43 0.08 0.01 -0.04 2.03 1.64 1zggA13 PRO 119 HG3 -0.23 0.04 0.05 -0.04 2.03 1.84 1zggA13 PRO 119 HD2 -0.05 0.13 0.22 -0.04 3.68 3.95 1zggA13 PRO 119 HD3 -0.10 0.31 -0.08 -0.04 3.65 3.74 1zggA13 PHE 120 H 0.09 0.05 -0.35 -0.55 8.34 7.57 1zggA13 PHE 120 HA 0.11 -0.03 0.24 -0.75 4.62 4.18 1zggA13 PHE 120 HB2 0.03 -0.11 0.10 -0.04 3.15 3.13 1zggA13 PHE 120 HB3 0.01 0.06 0.09 -0.04 3.06 3.18 1zggA13 PHE 120 HD2 0.08 0.02 -0.13 -0.04 7.28 7.21 1zggA13 PHE 120 HE2 0.05 0.04 -0.06 -0.04 7.38 7.36 1zggA13 PHE 120 HZ 0.04 0.07 -0.03 -0.04 7.32 7.36 1zggA13 GLY 121 H 0.03 0.06 0.21 -0.55 8.43 8.18 1zggA13 GLY 121 HA2 -0.19 -0.02 0.37 -0.51 4.01 3.66 1zggA13 GLY 121 HA3 -0.34 0.10 0.47 -0.51 4.01 3.72 1zggA13 GLY 122 H 0.02 0.52 -0.09 -0.55 8.43 8.34 1zggA13 GLY 122 HA2 0.04 0.11 0.56 -0.51 4.01 4.21 1zggA13 GLY 122 HA3 -0.01 -0.00 0.33 -0.51 4.01 3.82 1zggA13 SER 123 H 0.04 0.10 0.17 -0.55 8.46 8.22 1zggA13 SER 123 HA -0.02 0.20 0.57 -0.75 4.49 4.49 1zggA13 SER 123 HB2 -0.02 -0.12 0.09 -0.04 3.95 3.85 1zggA13 SER 123 HB3 -0.06 0.03 0.16 -0.04 3.93 4.02 1zggA13 ILE 124 H -0.56 0.26 0.17 -0.55 8.25 7.57 1zggA13 ILE 124 HA -0.14 0.06 0.39 -0.75 4.18 3.74 1zggA13 ILE 124 HB -0.45 0.07 0.16 -0.04 1.89 1.62 1zggA13 ILE 124 HG12 -0.05 0.09 -0.00 -0.04 1.49 1.49 1zggA13 ILE 124 HG13 -0.05 0.02 -0.12 -0.04 1.21 1.02 1zggA13 ILE 124 HG23 -0.14 0.03 0.06 -0.04 0.93 0.84 1zggA13 ILE 124 HD13 -0.01 -0.02 0.03 -0.04 0.88 0.85 1zggA13 ASP 125 H -0.07 0.09 -0.28 -0.55 8.40 7.60 1zggA13 ASP 125 HA -0.01 0.13 0.38 -0.75 4.63 4.38 1zggA13 ASP 125 HB2 -0.02 0.06 0.08 -0.04 2.71 2.78 1zggA13 ASP 125 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.66 1zggA13 ILE 126 H 0.01 0.31 -0.31 -0.55 8.25 7.71 1zggA13 ILE 126 HA -0.03 0.09 0.43 -0.75 4.18 3.92 1zggA13 ILE 126 HB -0.08 0.11 0.09 -0.04 1.89 1.97 1zggA13 ILE 126 HG12 -0.01 -0.13 0.12 -0.04 1.49 1.43 1zggA13 ILE 126 HG13 -0.02 0.03 0.10 -0.04 1.21 1.28 1zggA13 ILE 126 HG23 -0.11 0.01 -0.03 -0.04 0.93 0.76 1zggA13 ILE 126 HD13 -0.02 0.03 -0.03 -0.04 0.88 0.81 1zggA13 TYR 127 H 0.16 0.37 -0.19 -0.55 8.29 8.08 1zggA13 TYR 127 HA 0.02 0.03 0.45 -0.75 4.56 4.30 1zggA13 TYR 127 HB2 -0.01 0.10 0.08 -0.04 3.06 3.18 1zggA13 TYR 127 HB3 0.03 0.02 -0.05 -0.04 2.98 2.94 1zggA13 TYR 127 HD2 0.05 0.13 -0.18 -0.04 7.15 7.10 1zggA13 TYR 127 HE2 0.10 0.14 -0.03 -0.04 6.85 7.02 1zggA13 LYS 128 H 0.08 0.52 -0.23 -0.55 8.42 8.23 1zggA13 LYS 128 HA 0.04 0.04 0.48 -0.75 4.32 4.13 1zggA13 LYS 128 HB2 0.02 0.04 0.07 -0.04 1.87 1.96 1zggA13 LYS 128 HB3 0.01 0.05 0.17 -0.04 1.79 1.98 1zggA13 LYS 128 HG2 0.00 -0.02 0.04 -0.04 1.46 1.45 1zggA13 LYS 128 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.42 1zggA13 LYS 128 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 1zggA13 LYS 128 HD3 -0.00 0.00 -0.29 -0.04 1.68 1.36 1zggA13 LYS 128 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 1zggA13 LYS 128 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1zggA13 GLN 129 H 0.00 0.56 -0.08 -0.55 8.47 8.41 1zggA13 GLN 129 HA -0.00 0.06 0.46 -0.75 4.36 4.12 1zggA13 GLN 129 HB2 -0.02 0.07 0.20 -0.04 2.15 2.35 1zggA13 GLN 129 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.98 1zggA13 GLN 129 HG2 -0.01 -0.00 0.05 -0.04 2.40 2.40 1zggA13 GLN 129 HG3 -0.01 0.14 0.08 -0.04 2.39 2.56 1zggA13 GLN 129 HE21 -0.01 -0.03 -0.12 -0.04 6.97 6.77 1zggA13 GLN 129 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 1zggA13 THR 130 H -0.01 0.50 -0.26 -0.55 8.28 7.96 1zggA13 THR 130 HA -0.01 -0.03 0.47 -0.75 4.39 4.06 1zggA13 THR 130 HB -0.00 0.12 0.18 -0.04 4.32 4.58 1zggA13 THR 130 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 1zggA13 ARG 131 H 0.03 0.61 -0.09 -0.55 8.46 8.47 1zggA13 ARG 131 HA 0.02 -0.04 0.23 -0.75 4.34 3.79 1zggA13 ARG 131 HB2 0.02 -0.03 0.05 -0.04 1.90 1.89 1zggA13 ARG 131 HB3 0.05 0.08 0.11 -0.04 1.80 2.00 1zggA13 ARG 131 HG2 0.01 0.16 0.10 -0.04 1.67 1.90 1zggA13 ARG 131 HG3 -0.00 0.00 -0.25 -0.04 1.67 1.38 1zggA13 ARG 131 HD2 -0.02 0.04 -0.04 -0.04 3.22 3.16 1zggA13 ARG 131 HD3 -0.00 -0.02 -0.09 -0.04 3.22 3.07 1zggA13 ASP 132 H 0.01 0.45 -0.33 -0.55 8.40 7.98 1zggA13 ASP 132 HA -0.00 0.07 0.49 -0.75 4.63 4.44 1zggA13 ASP 132 HB2 -0.00 0.04 0.11 -0.04 2.71 2.81 1zggA13 ASP 132 HB3 0.00 0.11 0.16 -0.04 2.70 2.93 1zggA13 GLU 133 H 0.00 0.41 -0.08 -0.55 8.60 8.38 1zggA13 GLU 133 HA 0.01 0.07 0.49 -0.75 4.29 4.10 1zggA13 GLU 133 HB2 0.00 0.03 0.17 -0.04 2.09 2.25 1zggA13 GLU 133 HB3 0.00 0.05 0.23 -0.04 1.99 2.24 1zggA13 GLU 133 HG2 0.01 -0.01 -0.14 -0.04 2.34 2.16 1zggA13 GLU 133 HG3 0.01 0.03 0.08 -0.04 2.34 2.43 1zggA13 LEU 134 H 0.00 0.69 -0.05 -0.55 8.37 8.46 1zggA13 LEU 134 HA 0.00 -0.02 0.32 -0.75 4.35 3.90 1zggA13 LEU 134 HB2 -0.00 0.02 0.03 -0.04 1.64 1.65 1zggA13 LEU 134 HB3 -0.00 0.09 0.07 -0.04 1.64 1.75 1zggA13 LEU 134 HG -0.04 0.05 -0.17 -0.04 1.64 1.44 1zggA13 LEU 134 HD13 -0.06 -0.03 -0.02 -0.04 0.93 0.78 1zggA13 LEU 134 HD23 -0.03 -0.02 -0.18 -0.04 0.89 0.62 1zggA13 GLU 135 H 0.00 0.57 -0.24 -0.55 8.60 8.38 1zggA13 GLU 135 HA 0.01 0.02 0.40 -0.75 4.29 3.97 1zggA13 GLU 135 HB2 -0.00 0.08 0.14 -0.04 2.09 2.26 1zggA13 GLU 135 HB3 0.00 0.08 0.14 -0.04 1.99 2.16 1zggA13 GLU 135 HG2 0.00 -0.03 -0.11 -0.04 2.34 2.16 1zggA13 GLU 135 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1zggA13 GLU 136 H 0.01 0.42 -0.21 -0.55 8.60 8.27 1zggA13 GLU 136 HA 0.02 0.05 0.33 -0.75 4.29 3.93 1zggA13 GLU 136 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 1zggA13 GLU 136 HB3 0.01 0.06 0.19 -0.04 1.99 2.22 1zggA13 GLU 136 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.21 1zggA13 GLU 136 HG3 0.01 -0.01 0.06 -0.04 2.34 2.37 1zggA13 LEU 137 H 0.03 0.52 -0.16 -0.55 8.37 8.21 1zggA13 LEU 137 HA 0.04 0.07 0.41 -0.75 4.35 4.11 1zggA13 LEU 137 HB2 0.03 -0.01 0.05 -0.04 1.64 1.67 1zggA13 LEU 137 HB3 0.04 0.04 0.07 -0.04 1.64 1.74 1zggA13 LEU 137 HG 0.07 -0.01 -0.01 -0.04 1.64 1.65 1zggA13 LEU 137 HD13 0.05 0.02 -0.15 -0.04 0.93 0.80 1zggA13 LEU 137 HD23 0.08 0.01 -0.23 -0.04 0.89 0.70 1zggA13 LEU 138 H 0.06 0.55 -0.19 -0.55 8.37 8.24 1zggA13 LEU 138 HA 0.19 -0.00 0.35 -0.75 4.35 4.13 1zggA13 LEU 138 HB2 0.08 0.12 0.10 -0.04 1.64 1.90 1zggA13 LEU 138 HB3 0.30 -0.02 -0.01 -0.04 1.64 1.87 1zggA13 LEU 138 HG 0.01 0.03 0.04 -0.04 1.64 1.68 1zggA13 LEU 138 HD13 -0.09 -0.04 -0.06 -0.04 0.93 0.71 1zggA13 LEU 138 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.80 1zggA13 ARG 139 H 0.07 0.54 -0.27 -0.55 8.46 8.24 1zggA13 ARG 139 HA 0.06 0.06 0.58 -0.75 4.34 4.27 1zggA13 ARG 139 HB2 0.02 0.03 0.10 -0.04 1.90 2.01 1zggA13 ARG 139 HB3 0.03 0.12 0.16 -0.04 1.80 2.07 1zggA13 ARG 139 HG2 0.02 -0.01 -0.13 -0.04 1.67 1.51 1zggA13 ARG 139 HG3 0.01 -0.00 0.04 -0.04 1.67 1.68 1zggA13 ARG 139 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1zggA13 ARG 139 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1zggA13 GLN 140 H 0.06 0.41 -0.13 -0.55 8.47 8.27 1zggA13 GLN 140 HA 0.04 0.03 0.49 -0.75 4.36 4.16 1zggA13 GLN 140 HB2 0.04 0.10 0.17 -0.04 2.15 2.42 1zggA13 GLN 140 HB3 0.02 0.01 0.09 -0.04 2.02 2.09 1zggA13 GLN 140 HG2 0.01 -0.03 0.05 -0.04 2.40 2.39 1zggA13 GLN 140 HG3 0.03 0.13 0.11 -0.04 2.39 2.61 1zggA13 GLN 140 HE21 -0.00 0.05 0.02 -0.04 6.97 6.99 1zggA13 GLN 140 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.58 1zggA13 LEU 141 H 0.14 0.49 -0.21 -0.55 8.37 8.24 1zggA13 LEU 141 HA 0.17 0.05 0.41 -0.75 4.35 4.23 1zggA13 LEU 141 HB2 0.17 0.04 0.06 -0.04 1.64 1.86 1zggA13 LEU 141 HB3 0.29 0.12 0.06 -0.04 1.64 2.07 1zggA13 LEU 141 HG 0.26 0.03 -0.01 -0.04 1.64 1.88 1zggA13 LEU 141 HD13 0.13 -0.03 -0.10 -0.04 0.93 0.90 1zggA13 LEU 141 HD23 -0.40 -0.01 -0.13 -0.04 0.89 0.31 1zggA13 ALA 142 H 0.30 0.52 -0.21 -0.55 8.40 8.45 1zggA13 ALA 142 HA 0.37 0.01 0.40 -0.75 4.34 4.37 1zggA13 ALA 142 HB3 0.08 0.04 0.07 -0.04 1.41 1.56 1zggA13 LYS 143 H 0.09 0.43 -0.21 -0.55 8.42 8.18 1zggA13 LYS 143 HA 0.04 0.02 0.47 -0.75 4.32 4.10 1zggA13 LYS 143 HB2 0.02 0.16 0.19 -0.04 1.87 2.20 1zggA13 LYS 143 HB3 0.01 -0.05 0.05 -0.04 1.79 1.75 1zggA13 LYS 143 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 1zggA13 LYS 143 HG3 0.03 0.17 0.05 -0.04 1.46 1.67 1zggA13 LYS 143 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1zggA13 LYS 143 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1zggA13 LYS 143 HE2 0.01 0.00 -0.10 -0.04 2.99 2.87 1zggA13 LYS 143 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1zggA13 GLN 144 H 0.05 0.48 -0.22 -0.55 8.47 8.23 1zggA13 GLN 144 HA -0.06 -0.03 0.45 -0.75 4.36 3.97 1zggA13 GLN 144 HB2 0.06 0.10 0.12 -0.04 2.15 2.39 1zggA13 GLN 144 HB3 -0.26 -0.04 0.06 -0.04 2.02 1.74 1zggA13 GLN 144 HG2 -0.05 0.04 0.06 -0.04 2.40 2.41 1zggA13 GLN 144 HG3 -0.46 0.12 0.04 -0.04 2.39 2.05 1zggA13 GLN 144 HE21 -0.03 0.36 0.09 -0.04 6.97 7.35 1zggA13 GLN 144 HE22 -0.05 -0.09 0.01 -0.04 7.69 7.52 1zggA13 LEU 145 H 0.13 0.50 -0.09 -0.55 8.37 8.36 1zggA13 LEU 145 HA 0.08 0.15 0.31 -0.75 4.35 4.14 1zggA13 LEU 145 HB2 0.20 0.03 0.05 -0.04 1.64 1.87 1zggA13 LEU 145 HB3 0.12 -0.00 0.01 -0.04 1.64 1.73 1zggA13 LEU 145 HG 0.20 0.07 -0.09 -0.04 1.64 1.77 1zggA13 LEU 145 HD13 0.14 -0.03 -0.10 -0.04 0.93 0.90 1zggA13 LEU 145 HD23 0.05 -0.02 -0.11 -0.04 0.89 0.77 1zggA13 LYS 146 H 0.07 0.48 -0.24 -0.55 8.42 8.17 1zggA13 LYS 146 HA 0.03 0.08 0.66 -0.75 4.32 4.34 1zggA13 LYS 146 HB2 0.04 0.08 0.11 -0.04 1.87 2.06 1zggA13 LYS 146 HB3 0.02 -0.08 0.03 -0.04 1.79 1.72 1zggA13 LYS 146 HG2 0.03 -0.01 -0.02 -0.04 1.46 1.41 1zggA13 LYS 146 HG3 0.05 -0.03 -0.11 -0.04 1.46 1.33 1zggA13 LYS 146 HD2 0.02 0.00 -0.12 -0.04 1.69 1.55 1zggA13 LYS 146 HD3 0.03 -0.04 -0.10 -0.04 1.68 1.53 1zggA13 LYS 146 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.88 1zggA13 LYS 146 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1zggA13 LYS 147 H 0.01 0.44 -0.15 -0.55 8.42 8.17 1zggA13 LYS 147 HA -0.00 -0.03 0.57 -0.75 4.32 4.10 1zggA13 LYS 147 HB2 -0.02 0.02 0.12 -0.04 1.87 1.95 1zggA13 LYS 147 HB3 -0.03 0.13 0.23 -0.04 1.79 2.07 1zggA13 LYS 147 HG2 -0.03 -0.04 -0.15 -0.04 1.46 1.20 1zggA13 LYS 147 HG3 -0.02 -0.07 0.04 -0.04 1.46 1.37 1zggA13 LYS 147 HD2 -0.08 0.03 -0.01 -0.04 1.69 1.60 1zggA13 LYS 147 HD3 -0.05 -0.08 -0.02 -0.04 1.68 1.49 1zggA13 LYS 147 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.84 1zggA13 LYS 147 HE3 -0.04 0.08 -0.06 -0.04 2.99 2.93 1zggA13 ASP 148 H 0.00 0.71 0.01 -0.55 8.40 8.57 1zggA13 ASP 148 HA -0.00 0.09 0.75 -0.75 4.63 4.72 1zggA13 ASP 148 HB2 -0.03 0.03 -0.24 -0.04 2.71 2.43 1zggA13 ASP 148 HB3 -0.03 -0.02 -0.05 -0.04 2.70 2.56 1zggA13 ARG 149 H 0.01 0.08 0.13 -0.55 8.46 8.12 1zggA13 ARG 149 HA 0.02 0.19 0.37 -0.75 4.34 4.16 1zggA13 ARG 149 HB2 0.01 -0.03 0.16 -0.04 1.90 1.99 1zggA13 ARG 149 HB3 0.01 -0.03 0.01 -0.04 1.80 1.74 1zggA13 ARG 149 HG2 0.01 0.05 0.08 -0.04 1.67 1.77 1zggA13 ARG 149 HG3 0.01 -0.05 0.04 -0.04 1.67 1.63 1zggA13 ARG 149 HD2 0.01 0.06 0.12 -0.04 3.22 3.37 1zggA13 ARG 149 HD3 0.01 0.02 0.05 -0.04 3.22 3.26 1zggA13 ARG 150 H 0.01 -0.09 -0.40 -0.55 8.46 7.43 1zggA13 ARG 150 HA 0.05 0.17 0.04 -0.75 4.34 3.84 1zggA13 ARG 150 HB2 0.03 -0.00 0.02 -0.04 1.90 1.91 1zggA13 ARG 150 HB3 0.00 0.12 0.07 -0.04 1.80 1.95 1zggA13 ARG 150 HG2 0.03 0.06 -0.06 -0.04 1.67 1.66 1zggA13 ARG 150 HG3 0.02 -0.05 -0.27 -0.04 1.67 1.33 1zggA13 ARG 150 HD2 0.05 0.02 -0.01 -0.04 3.22 3.24 1zggA13 ARG 150 HD3 0.05 0.01 -0.02 -0.04 3.22 3.21