============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 9 0.900 -87.893 43.413 65.959 -99.200 -91.000 TYR 47 0.840 -64.831 44.653 66.619 -99.200 -91.000 PHE 71 1.000 -66.820 45.707 85.811 -99.200 -91.000 PHE 83 1.000 -77.045 44.960 72.329 -99.200 -91.000 PHE 96 1.000 -78.907 41.063 76.037 -99.200 -91.000 TYR 97 0.840 -86.493 45.251 75.407 -99.200 -91.000 PHE 98 1.000 -88.992 39.921 70.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g11A17 SER 1 H 0.00 0.00 0.06 -0.55 8.46 7.98 1g11A17 SER 1 HA 0.00 -0.04 0.20 -0.75 4.49 3.90 1g11A17 SER 1 HB2 0.00 -0.01 -0.04 -0.04 3.95 3.86 1g11A17 SER 1 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 1g11A17 THR 2 H 0.00 0.15 0.12 -0.55 8.28 8.00 1g11A17 THR 2 HA 0.00 0.16 0.92 -0.75 4.39 4.72 1g11A17 THR 2 HB 0.00 -0.04 0.05 -0.04 4.32 4.29 1g11A17 THR 2 HG23 0.00 0.00 -0.01 -0.04 1.22 1.18 1g11A17 LEU 3 H 0.00 0.15 0.14 -0.55 8.37 8.12 1g11A17 LEU 3 HA 0.00 0.18 0.82 -0.75 4.35 4.61 1g11A17 LEU 3 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 1g11A17 LEU 3 HB3 0.00 0.02 -0.02 -0.04 1.64 1.60 1g11A17 LEU 3 HG 0.00 -0.02 -0.10 -0.04 1.64 1.48 1g11A17 LEU 3 HD13 0.00 0.01 -0.14 -0.04 0.93 0.76 1g11A17 LEU 3 HD23 0.00 0.01 -0.00 -0.04 0.89 0.85 1g11A17 ALA 4 H 0.00 0.22 0.13 -0.55 8.40 8.20 1g11A17 ALA 4 HA 0.00 0.17 0.92 -0.75 4.34 4.69 1g11A17 ALA 4 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 1g11A17 ASP 5 H 0.00 0.19 0.09 -0.55 8.40 8.13 1g11A17 ASP 5 HA 0.01 0.08 0.56 -0.75 4.63 4.52 1g11A17 ASP 5 HB2 0.00 -0.01 0.10 -0.04 2.71 2.77 1g11A17 ASP 5 HB3 0.01 0.03 -0.02 -0.04 2.70 2.68 1g11A17 GLN 6 H 0.01 0.14 0.16 -0.55 8.47 8.24 1g11A17 GLN 6 HA 0.02 0.03 0.35 -0.75 4.36 4.00 1g11A17 GLN 6 HB2 0.02 -0.00 0.21 -0.04 2.15 2.33 1g11A17 GLN 6 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 1g11A17 GLN 6 HG2 0.02 -0.01 0.01 -0.04 2.40 2.38 1g11A17 GLN 6 HG3 0.02 0.03 0.04 -0.04 2.39 2.44 1g11A17 GLN 6 HE21 0.01 0.01 0.02 -0.04 6.97 6.98 1g11A17 GLN 6 HE22 0.01 0.00 0.01 -0.04 7.69 7.68 1g11A17 ALA 7 H 0.03 0.24 0.18 -0.55 8.40 8.31 1g11A17 ALA 7 HA 0.04 0.11 0.65 -0.75 4.34 4.39 1g11A17 ALA 7 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 1g11A17 LEU 8 H 0.08 0.17 -0.02 -0.55 8.37 8.06 1g11A17 LEU 8 HA 0.08 0.20 0.70 -0.75 4.35 4.57 1g11A17 LEU 8 HB2 0.09 -0.01 0.11 -0.04 1.64 1.79 1g11A17 LEU 8 HB3 0.14 -0.06 0.21 -0.04 1.64 1.89 1g11A17 LEU 8 HG 0.06 0.02 -0.00 -0.04 1.64 1.68 1g11A17 LEU 8 HD13 0.08 0.02 -0.01 -0.04 0.93 0.97 1g11A17 LEU 8 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.75 1g11A17 HIS 9 H 0.10 0.41 -0.56 -0.55 8.41 7.81 1g11A17 HIS 9 HA 0.00 0.11 0.23 -0.75 4.63 4.22 1g11A17 HIS 9 HB2 0.13 0.08 -0.44 -0.04 3.26 2.99 1g11A17 HIS 9 HB3 0.33 -0.20 0.31 -0.04 3.20 3.60 1g11A17 HIS 9 HD2 -0.04 0.07 -0.08 -0.04 6.97 6.88 1g11A17 HIS 9 HE1 0.05 0.19 0.06 -0.04 7.75 7.99 1g11A17 ASN 10 H -0.42 0.05 0.03 -0.55 8.53 7.64 1g11A17 ASN 10 HA -2.83 -0.13 0.35 -0.75 4.76 1.39 1g11A17 ASN 10 HB2 -0.04 -0.06 -0.39 -0.04 2.88 2.36 1g11A17 ASN 10 HB3 -0.19 0.15 0.42 -0.04 2.79 3.13 1g11A17 ASN 10 HD21 -0.38 0.12 -0.35 -0.04 7.03 6.38 1g11A17 ASN 10 HD22 -0.11 0.01 -0.05 -0.04 7.74 7.54 1g11A17 ASN 11 H -0.92 0.01 0.01 -0.55 8.53 7.09 1g11A17 ASN 11 HA -0.21 0.10 0.44 -0.75 4.76 4.34 1g11A17 ASN 11 HB2 -0.14 0.03 -0.43 -0.04 2.88 2.30 1g11A17 ASN 11 HB3 -0.12 -0.02 0.08 -0.04 2.79 2.69 1g11A17 ASN 11 HD21 -0.04 0.00 -0.07 -0.04 7.03 6.88 1g11A17 ASN 11 HD22 -0.03 -0.02 -0.01 -0.04 7.74 7.64 1g11A17 ASN 12 H -0.21 0.23 0.17 -0.55 8.53 8.16 1g11A17 ASN 12 HA -0.03 0.19 0.01 -0.75 4.76 4.18 1g11A17 ASN 12 HB2 -0.02 0.16 0.10 -0.04 2.88 3.08 1g11A17 ASN 12 HB3 -0.04 0.14 -0.13 -0.04 2.79 2.71 1g11A17 ASN 12 HD21 -0.02 0.09 -0.11 -0.04 7.03 6.95 1g11A17 ASN 12 HD22 -0.01 -0.04 -0.11 -0.04 7.74 7.53 1g11A17 VAL 13 H 0.02 0.51 0.04 -0.55 8.24 8.25 1g11A17 VAL 13 HA -0.01 0.25 0.88 -0.75 4.13 4.50 1g11A17 VAL 13 HB -0.00 -0.18 0.14 -0.04 2.12 2.03 1g11A17 VAL 13 HG13 0.07 0.04 -0.12 -0.04 0.97 0.92 1g11A17 VAL 13 HG23 0.08 0.03 -0.07 -0.04 0.95 0.95 1g11A17 GLY 14 H -0.06 -0.01 0.07 -0.55 8.43 7.89 1g11A17 GLY 14 HA2 -0.11 0.02 0.68 -0.51 4.01 4.08 1g11A17 GLY 14 HA3 -0.09 0.11 0.44 -0.51 4.01 3.95 1g11A17 PRO 15 HA -1.36 0.04 0.69 -0.51 4.44 3.30 1g11A17 PRO 15 HB2 -0.63 0.10 -0.01 -0.04 2.28 1.69 1g11A17 PRO 15 HB3 -1.05 0.01 0.04 -0.04 2.02 0.98 1g11A17 PRO 15 HG2 -0.21 0.04 -0.02 -0.04 2.03 1.79 1g11A17 PRO 15 HG3 -0.58 0.00 -0.05 -0.04 2.03 1.36 1g11A17 PRO 15 HD2 -0.17 0.11 -0.31 -0.04 3.68 3.27 1g11A17 PRO 15 HD3 -0.20 -0.06 -0.04 -0.04 3.65 3.31 1g11A17 ILE 16 H -0.87 0.41 0.27 -0.55 8.25 7.51 1g11A17 ILE 16 HA -0.23 0.15 0.99 -0.75 4.18 4.34 1g11A17 ILE 16 HB -0.19 -0.21 0.05 -0.04 1.89 1.50 1g11A17 ILE 16 HG12 -0.24 0.09 -0.23 -0.04 1.49 1.07 1g11A17 ILE 16 HG13 -0.13 0.00 -0.11 -0.04 1.21 0.94 1g11A17 ILE 16 HG23 -0.12 0.03 -0.02 -0.04 0.93 0.78 1g11A17 ILE 16 HD13 -0.16 -0.04 -0.40 -0.04 0.88 0.23 1g11A17 ILE 17 H -0.08 0.73 0.40 -0.55 8.25 8.75 1g11A17 ILE 17 HA -0.00 -0.07 0.54 -0.75 4.18 3.90 1g11A17 ILE 17 HB 0.05 0.12 0.18 -0.04 1.89 2.21 1g11A17 ILE 17 HG12 -0.08 -0.02 -0.24 -0.04 1.49 1.11 1g11A17 ILE 17 HG13 0.01 0.01 -0.15 -0.04 1.21 1.04 1g11A17 ILE 17 HG23 0.01 -0.05 -0.02 -0.04 0.93 0.82 1g11A17 ILE 17 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.79 1g11A17 ARG 18 H 0.09 0.29 -0.05 -0.55 8.46 8.23 1g11A17 ARG 18 HA 0.31 0.04 0.76 -0.75 4.34 4.70 1g11A17 ARG 18 HB2 0.11 0.10 0.16 -0.04 1.90 2.23 1g11A17 ARG 18 HB3 0.20 0.04 0.05 -0.04 1.80 2.05 1g11A17 ARG 18 HG2 0.09 -0.00 -0.14 -0.04 1.67 1.57 1g11A17 ARG 18 HG3 0.08 -0.02 -0.11 -0.04 1.67 1.58 1g11A17 ARG 18 HD2 0.08 0.00 0.03 -0.04 3.22 3.29 1g11A17 ARG 18 HD3 0.07 -0.05 0.04 -0.04 3.22 3.24 1g11A17 ALA 19 H 0.01 0.41 0.19 -0.55 8.40 8.46 1g11A17 ALA 19 HA 0.02 0.01 0.41 -0.75 4.34 4.02 1g11A17 ALA 19 HB3 -0.04 -0.02 -0.27 -0.04 1.41 1.04 1g11A17 GLY 20 H 0.00 -0.06 -0.05 -0.55 8.43 7.77 1g11A17 GLY 20 HA2 0.00 0.24 0.76 -0.51 4.01 4.51 1g11A17 GLY 20 HA3 0.01 0.03 0.30 -0.51 4.01 3.84 1g11A17 ASP 21 H -0.00 0.21 0.09 -0.55 8.40 8.15 1g11A17 ASP 21 HA -0.01 0.01 0.46 -0.75 4.63 4.33 1g11A17 ASP 21 HB2 -0.01 0.09 -0.42 -0.04 2.71 2.33 1g11A17 ASP 21 HB3 -0.02 0.05 -0.07 -0.04 2.70 2.62 1g11A17 LEU 22 H -0.01 0.20 0.17 -0.55 8.37 8.19 1g11A17 LEU 22 HA -0.01 0.02 0.39 -0.75 4.35 4.00 1g11A17 LEU 22 HB2 -0.02 0.26 -0.30 -0.04 1.64 1.55 1g11A17 LEU 22 HB3 -0.01 -0.01 0.23 -0.04 1.64 1.81 1g11A17 LEU 22 HG -0.01 -0.04 0.06 -0.04 1.64 1.61 1g11A17 LEU 22 HD13 -0.02 0.03 -0.05 -0.04 0.93 0.85 1g11A17 LEU 22 HD23 -0.01 0.00 0.04 -0.04 0.89 0.88 1g11A17 VAL 23 H -0.00 0.05 -0.36 -0.55 8.24 7.37 1g11A17 VAL 23 HA 0.01 0.19 0.47 -0.75 4.13 4.05 1g11A17 VAL 23 HB 0.01 -0.09 -0.02 -0.04 2.12 1.97 1g11A17 VAL 23 HG13 0.01 0.02 -0.13 -0.04 0.97 0.84 1g11A17 VAL 23 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 1g11A17 GLU 24 H -0.00 0.02 -0.31 -0.55 8.60 7.77 1g11A17 GLU 24 HA 0.00 0.17 0.55 -0.75 4.29 4.26 1g11A17 GLU 24 HB2 -0.00 -0.06 0.10 -0.04 2.09 2.08 1g11A17 GLU 24 HB3 -0.00 0.09 -0.02 -0.04 1.99 2.02 1g11A17 GLU 24 HG2 0.00 0.02 0.01 -0.04 2.34 2.34 1g11A17 GLU 24 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.24 1g11A17 PRO 25 HA 0.00 0.13 0.49 -0.51 4.44 4.56 1g11A17 PRO 25 HB2 -0.00 0.08 0.03 -0.04 2.28 2.35 1g11A17 PRO 25 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 1g11A17 PRO 25 HG2 -0.00 0.13 0.06 -0.04 2.03 2.18 1g11A17 PRO 25 HG3 -0.00 0.08 0.07 -0.04 2.03 2.13 1g11A17 PRO 25 HD2 -0.00 -0.05 -0.27 -0.04 3.68 3.32 1g11A17 PRO 25 HD3 -0.00 0.11 0.12 -0.04 3.65 3.84 1g11A17 VAL 26 H 0.00 0.09 -0.67 -0.55 8.24 7.12 1g11A17 VAL 26 HA 0.00 0.15 0.69 -0.75 4.13 4.22 1g11A17 VAL 26 HB 0.01 0.00 0.21 -0.04 2.12 2.30 1g11A17 VAL 26 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 1g11A17 VAL 26 HG23 -0.01 -0.04 -0.01 -0.04 0.95 0.86 1g11A17 ILE 27 H 0.01 0.39 -0.23 -0.55 8.25 7.87 1g11A17 ILE 27 HA 0.03 0.05 0.40 -0.75 4.18 3.91 1g11A17 ILE 27 HB 0.02 0.11 0.18 -0.04 1.89 2.16 1g11A17 ILE 27 HG12 0.02 -0.01 -0.05 -0.04 1.49 1.40 1g11A17 ILE 27 HG13 0.03 -0.04 -0.01 -0.04 1.21 1.15 1g11A17 ILE 27 HG23 0.01 -0.04 0.09 -0.04 0.93 0.96 1g11A17 ILE 27 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.83 1g11A17 GLU 28 H 0.01 0.34 -0.34 -0.55 8.60 8.06 1g11A17 GLU 28 HA 0.01 0.11 0.50 -0.75 4.29 4.16 1g11A17 GLU 28 HB2 0.01 0.00 0.08 -0.04 2.09 2.14 1g11A17 GLU 28 HB3 0.01 0.10 0.16 -0.04 1.99 2.21 1g11A17 GLU 28 HG2 0.01 0.04 -0.24 -0.04 2.34 2.10 1g11A17 GLU 28 HG3 0.01 -0.03 -0.15 -0.04 2.34 2.12 1g11A17 THR 29 H 0.01 0.24 -0.41 -0.55 8.28 7.57 1g11A17 THR 29 HA 0.01 0.08 0.54 -0.75 4.39 4.26 1g11A17 THR 29 HB 0.01 0.04 0.17 -0.04 4.32 4.49 1g11A17 THR 29 HG23 0.00 -0.02 0.06 -0.04 1.22 1.23 1g11A17 ALA 30 H 0.02 0.41 -0.39 -0.55 8.40 7.89 1g11A17 ALA 30 HA 0.01 0.02 0.56 -0.75 4.34 4.19 1g11A17 ALA 30 HB3 0.02 -0.01 0.08 -0.04 1.41 1.47 1g11A17 GLU 31 H 0.02 0.20 -0.53 -0.55 8.60 7.74 1g11A17 GLU 31 HA 0.03 0.04 0.58 -0.75 4.29 4.19 1g11A17 GLU 31 HB2 0.02 0.12 0.23 -0.04 2.09 2.42 1g11A17 GLU 31 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 1g11A17 GLU 31 HG2 0.04 -0.09 0.03 -0.04 2.34 2.27 1g11A17 GLU 31 HG3 0.04 0.19 0.06 -0.04 2.34 2.59 1g11A17 ILE 32 H 0.01 0.32 -0.07 -0.55 8.25 7.96 1g11A17 ILE 32 HA 0.01 0.08 0.40 -0.75 4.18 3.92 1g11A17 ILE 32 HB 0.01 -0.03 0.06 -0.04 1.89 1.89 1g11A17 ILE 32 HG12 0.01 0.04 0.21 -0.04 1.49 1.70 1g11A17 ILE 32 HG13 0.01 0.07 -0.17 -0.04 1.21 1.07 1g11A17 ILE 32 HG23 0.01 0.02 0.07 -0.04 0.93 0.99 1g11A17 ILE 32 HD13 0.00 -0.03 0.01 -0.04 0.88 0.82 1g11A17 ASP 33 H 0.01 0.19 -0.44 -0.55 8.40 7.62 1g11A17 ASP 33 HA 0.01 -0.01 0.31 -0.75 4.63 4.18 1g11A17 ASP 33 HB2 0.01 0.09 0.17 -0.04 2.71 2.93 1g11A17 ASP 33 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 1g11A17 ASN 34 H 0.02 0.22 -0.45 -0.55 8.53 7.77 1g11A17 ASN 34 HA 0.01 0.16 0.86 -0.75 4.76 5.03 1g11A17 ASN 34 HB2 0.02 0.06 0.17 -0.04 2.88 3.09 1g11A17 ASN 34 HB3 0.03 -0.10 -0.03 -0.04 2.79 2.64 1g11A17 ASN 34 HD21 0.00 -0.03 -0.15 -0.04 7.03 6.81 1g11A17 ASN 34 HD22 -0.00 -0.11 0.00 -0.04 7.74 7.59 1g11A17 PRO 35 HA 0.02 0.17 0.49 -0.51 4.44 4.60 1g11A17 PRO 35 HB2 0.02 -0.02 0.26 -0.04 2.28 2.50 1g11A17 PRO 35 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 1g11A17 PRO 35 HG2 0.02 0.00 0.10 -0.04 2.03 2.11 1g11A17 PRO 35 HG3 0.01 0.04 0.10 -0.04 2.03 2.15 1g11A17 PRO 35 HD2 0.02 0.04 0.15 -0.04 3.68 3.85 1g11A17 PRO 35 HD3 0.01 0.18 0.25 -0.04 3.65 4.04 1g11A17 GLY 36 H 0.02 0.91 -0.40 -0.55 8.43 8.42 1g11A17 GLY 36 HA2 0.03 0.11 0.62 -0.51 4.01 4.26 1g11A17 GLY 36 HA3 0.03 -0.00 0.32 -0.51 4.01 3.85 1g11A17 LYS 37 H 0.02 0.37 -0.41 -0.55 8.42 7.85 1g11A17 LYS 37 HA 0.01 0.13 0.59 -0.75 4.32 4.30 1g11A17 LYS 37 HB2 0.01 0.00 0.15 -0.04 1.87 2.00 1g11A17 LYS 37 HB3 0.01 0.01 0.02 -0.04 1.79 1.80 1g11A17 LYS 37 HG2 0.02 0.02 0.00 -0.04 1.46 1.45 1g11A17 LYS 37 HG3 0.01 -0.01 0.10 -0.04 1.46 1.51 1g11A17 LYS 37 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.62 1g11A17 LYS 37 HD3 0.01 0.04 0.03 -0.04 1.68 1.73 1g11A17 LYS 37 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1g11A17 LYS 37 HE3 0.01 -0.01 0.04 -0.04 2.99 2.98 1g11A17 GLU 38 H 0.02 0.34 -0.66 -0.55 8.60 7.76 1g11A17 GLU 38 HA 0.01 0.08 0.31 -0.75 4.29 3.93 1g11A17 GLU 38 HB2 0.01 -0.02 0.19 -0.04 2.09 2.23 1g11A17 GLU 38 HB3 0.01 0.21 0.22 -0.04 1.99 2.39 1g11A17 GLU 38 HG2 0.02 -0.16 -0.57 -0.04 2.34 1.58 1g11A17 GLU 38 HG3 0.02 -0.07 -0.08 -0.04 2.34 2.18 1g11A17 ILE 39 H 0.01 0.23 0.19 -0.55 8.25 8.13 1g11A17 ILE 39 HA 0.01 0.28 1.01 -0.75 4.18 4.73 1g11A17 ILE 39 HB 0.02 0.07 0.13 -0.04 1.89 2.08 1g11A17 ILE 39 HG12 0.04 -0.05 0.07 -0.04 1.49 1.51 1g11A17 ILE 39 HG13 0.03 0.08 -0.02 -0.04 1.21 1.26 1g11A17 ILE 39 HG23 0.02 0.02 -0.15 -0.04 0.93 0.78 1g11A17 ILE 39 HD13 0.05 -0.03 -0.03 -0.04 0.88 0.83 1g11A17 THR 40 H 0.00 0.44 0.25 -0.55 8.28 8.43 1g11A17 THR 40 HA 0.00 0.14 0.96 -0.75 4.39 4.73 1g11A17 THR 40 HB -0.01 -0.00 0.06 -0.04 4.32 4.33 1g11A17 THR 40 HG23 -0.00 0.02 -0.13 -0.04 1.22 1.07 1g11A17 VAL 41 H 0.00 0.17 0.15 -0.55 8.24 8.02 1g11A17 VAL 41 HA -0.01 0.17 0.90 -0.75 4.13 4.44 1g11A17 VAL 41 HB 0.00 -0.00 0.07 -0.04 2.12 2.15 1g11A17 VAL 41 HG13 0.00 0.02 0.01 -0.04 0.97 0.95 1g11A17 VAL 41 HG23 0.01 0.00 -0.11 -0.04 0.95 0.81 1g11A17 GLU 42 H -0.01 0.64 0.13 -0.55 8.60 8.82 1g11A17 GLU 42 HA -0.00 0.18 0.75 -0.75 4.29 4.46 1g11A17 GLU 42 HB2 -0.02 0.00 -0.14 -0.04 2.09 1.90 1g11A17 GLU 42 HB3 -0.00 -0.05 0.07 -0.04 1.99 1.97 1g11A17 GLU 42 HG2 -0.00 0.15 0.05 -0.04 2.34 2.49 1g11A17 GLU 42 HG3 -0.01 0.00 -0.23 -0.04 2.34 2.06 1g11A17 ASP 43 H 0.00 0.19 -0.02 -0.55 8.40 8.03 1g11A17 ASP 43 HA 0.01 0.03 0.74 -0.75 4.63 4.65 1g11A17 ASP 43 HB2 -0.00 0.07 0.06 -0.04 2.71 2.80 1g11A17 ASP 43 HB3 0.00 -0.02 -0.01 -0.04 2.70 2.63 1g11A17 ARG 44 H 0.02 0.28 0.27 -0.55 8.46 8.48 1g11A17 ARG 44 HA 0.01 0.16 0.58 -0.75 4.34 4.33 1g11A17 ARG 44 HB2 0.05 0.09 0.10 -0.04 1.90 2.09 1g11A17 ARG 44 HB3 0.05 -0.27 0.25 -0.04 1.80 1.78 1g11A17 ARG 44 HG2 0.05 0.01 0.01 -0.04 1.67 1.70 1g11A17 ARG 44 HG3 0.02 -0.03 -0.10 -0.04 1.67 1.51 1g11A17 ARG 44 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 1g11A17 ARG 44 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 1g11A17 ARG 45 H -0.01 0.08 0.14 -0.55 8.46 8.11 1g11A17 ARG 45 HA -0.03 0.04 0.26 -0.75 4.34 3.85 1g11A17 ARG 45 HB2 -0.03 -0.00 -0.41 -0.04 1.90 1.42 1g11A17 ARG 45 HB3 -0.06 -0.00 -0.07 -0.04 1.80 1.63 1g11A17 ARG 45 HG2 -0.02 0.02 0.19 -0.04 1.67 1.82 1g11A17 ARG 45 HG3 -0.02 0.01 0.12 -0.04 1.67 1.73 1g11A17 ARG 45 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1g11A17 ARG 45 HD3 -0.03 -0.05 0.03 -0.04 3.22 3.14 1g11A17 ALA 46 H -0.12 0.11 0.14 -0.55 8.40 7.99 1g11A17 ALA 46 HA -0.31 0.19 0.63 -0.75 4.34 4.10 1g11A17 ALA 46 HB3 -0.57 0.02 0.09 -0.04 1.41 0.92 1g11A17 TYR 47 H -0.04 -0.06 0.10 -0.55 8.29 7.74 1g11A17 TYR 47 HA -0.01 -0.02 0.83 -0.75 4.56 4.61 1g11A17 TYR 47 HB2 -0.02 -0.06 -0.06 -0.04 3.06 2.88 1g11A17 TYR 47 HB3 -0.02 0.32 0.12 -0.04 2.98 3.36 1g11A17 TYR 47 HD2 -0.01 -0.03 -0.03 -0.04 7.15 7.04 1g11A17 TYR 47 HE2 -0.00 0.03 -0.02 -0.04 6.85 6.81 1g11A17 VAL 48 H 0.11 0.72 0.01 -0.55 8.24 8.52 1g11A17 VAL 48 HA 0.03 0.04 0.96 -0.75 4.13 4.40 1g11A17 VAL 48 HB 0.02 0.16 -0.17 -0.04 2.12 2.09 1g11A17 VAL 48 HG13 0.00 0.01 -0.25 -0.04 0.97 0.69 1g11A17 VAL 48 HG23 0.02 -0.05 -0.32 -0.04 0.95 0.55 1g11A17 ARG 49 H -0.00 0.29 0.08 -0.55 8.46 8.27 1g11A17 ARG 49 HA -0.08 0.19 1.06 -0.75 4.34 4.76 1g11A17 ARG 49 HB2 -0.03 -0.03 -0.03 -0.04 1.90 1.77 1g11A17 ARG 49 HB3 -0.02 0.22 0.17 -0.04 1.80 2.14 1g11A17 ARG 49 HG2 -0.04 -0.05 -0.39 -0.04 1.67 1.14 1g11A17 ARG 49 HG3 -0.08 0.04 -0.13 -0.04 1.67 1.46 1g11A17 ARG 49 HD2 -0.04 -0.03 -0.08 -0.04 3.22 3.04 1g11A17 ARG 49 HD3 -0.03 -0.01 -0.12 -0.04 3.22 3.02 1g11A17 ILE 50 H -0.13 0.39 0.05 -0.55 8.25 8.01 1g11A17 ILE 50 HA -0.04 0.12 0.94 -0.75 4.18 4.45 1g11A17 ILE 50 HB -0.12 0.11 0.05 -0.04 1.89 1.88 1g11A17 ILE 50 HG12 -0.01 -0.03 -0.19 -0.04 1.49 1.21 1g11A17 ILE 50 HG13 -0.05 -0.16 -0.85 -0.04 1.21 0.11 1g11A17 ILE 50 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 1g11A17 ILE 50 HD13 -0.01 0.02 -0.14 -0.04 0.88 0.71 1g11A17 ALA 51 H -0.02 0.32 0.14 -0.55 8.40 8.28 1g11A17 ALA 51 HA -0.05 0.16 1.17 -0.75 4.34 4.87 1g11A17 ALA 51 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1g11A17 ALA 52 H -0.03 0.17 -0.15 -0.55 8.40 7.85 1g11A17 ALA 52 HA 0.04 0.17 0.71 -0.75 4.34 4.52 1g11A17 ALA 52 HB3 0.07 -0.04 -0.12 -0.04 1.41 1.28 1g11A17 GLU 53 H 0.06 0.17 0.09 -0.55 8.60 8.37 1g11A17 GLU 53 HA 0.02 0.21 0.53 -0.75 4.29 4.30 1g11A17 GLU 53 HB2 0.04 0.09 0.10 -0.04 2.09 2.27 1g11A17 GLU 53 HB3 0.06 -0.05 0.02 -0.04 1.99 1.98 1g11A17 GLU 53 HG2 0.01 0.07 0.24 -0.04 2.34 2.62 1g11A17 GLU 53 HG3 0.02 0.04 0.09 -0.04 2.34 2.45 1g11A17 GLY 54 H 0.12 -0.00 -0.57 -0.55 8.43 7.43 1g11A17 GLY 54 HA2 0.28 -0.08 0.13 -0.51 4.01 3.83 1g11A17 GLY 54 HA3 0.25 0.22 0.55 -0.51 4.01 4.52 1g11A17 GLU 55 H 0.28 0.28 -0.06 -0.55 8.60 8.55 1g11A17 GLU 55 HA 0.07 0.22 0.94 -0.75 4.29 4.76 1g11A17 GLU 55 HB2 0.02 0.16 0.05 -0.04 2.09 2.28 1g11A17 GLU 55 HB3 0.20 -0.11 0.03 -0.04 1.99 2.07 1g11A17 GLU 55 HG2 0.14 -0.05 0.13 -0.04 2.34 2.52 1g11A17 GLU 55 HG3 0.08 0.05 -0.11 -0.04 2.34 2.32 1g11A17 LEU 56 H 0.15 0.47 0.17 -0.55 8.37 8.62 1g11A17 LEU 56 HA 0.08 0.23 0.82 -0.75 4.35 4.72 1g11A17 LEU 56 HB2 0.28 -0.06 -0.09 -0.04 1.64 1.73 1g11A17 LEU 56 HB3 0.13 0.05 0.02 -0.04 1.64 1.81 1g11A17 LEU 56 HG 0.14 0.01 -0.10 -0.04 1.64 1.65 1g11A17 LEU 56 HD13 0.07 0.07 0.02 -0.04 0.93 1.05 1g11A17 LEU 56 HD23 0.14 0.02 -0.52 -0.04 0.89 0.49 1g11A17 ILE 57 H 0.01 0.31 0.19 -0.55 8.25 8.22 1g11A17 ILE 57 HA -0.10 0.01 0.84 -0.75 4.18 4.17 1g11A17 ILE 57 HB -0.05 0.01 0.06 -0.04 1.89 1.87 1g11A17 ILE 57 HG12 -0.01 0.03 -0.07 -0.04 1.49 1.41 1g11A17 ILE 57 HG13 -0.01 -0.02 0.05 -0.04 1.21 1.19 1g11A17 ILE 57 HG23 -0.01 0.04 -0.34 -0.04 0.93 0.58 1g11A17 ILE 57 HD13 -0.03 0.00 -0.32 -0.04 0.88 0.49 1g11A17 LEU 58 H -0.14 0.32 0.12 -0.55 8.37 8.12 1g11A17 LEU 58 HA -0.04 0.19 0.94 -0.75 4.35 4.68 1g11A17 LEU 58 HB2 -0.13 0.10 0.13 -0.04 1.64 1.69 1g11A17 LEU 58 HB3 -0.04 -0.11 0.12 -0.04 1.64 1.57 1g11A17 LEU 58 HG -0.17 -0.21 -0.49 -0.04 1.64 0.73 1g11A17 LEU 58 HD13 -0.24 -0.02 -0.12 -0.04 0.93 0.52 1g11A17 LEU 58 HD23 0.02 0.03 -0.05 -0.04 0.89 0.84 1g11A17 THR 59 H -0.02 0.16 0.20 -0.55 8.28 8.07 1g11A17 THR 59 HA -0.03 0.11 0.83 -0.75 4.39 4.55 1g11A17 THR 59 HB -0.02 0.05 0.18 -0.04 4.32 4.49 1g11A17 THR 59 HG23 -0.03 0.02 -0.34 -0.04 1.22 0.82 1g11A17 ARG 60 H -0.01 0.11 0.10 -0.55 8.46 8.11 1g11A17 ARG 60 HA 0.00 0.21 0.71 -0.75 4.34 4.51 1g11A17 ARG 60 HB2 0.00 0.05 0.20 -0.04 1.90 2.11 1g11A17 ARG 60 HB3 0.01 0.00 0.24 -0.04 1.80 2.01 1g11A17 ARG 60 HG2 0.00 0.02 0.09 -0.04 1.67 1.74 1g11A17 ARG 60 HG3 0.00 -0.04 0.13 -0.04 1.67 1.72 1g11A17 ARG 60 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1g11A17 ARG 60 HD3 0.00 0.07 0.05 -0.04 3.22 3.31 1g11A17 LYS 61 H 0.01 0.55 -0.63 -0.55 8.42 7.79 1g11A17 LYS 61 HA 0.04 0.06 0.24 -0.75 4.32 3.90 1g11A17 LYS 61 HB2 0.04 0.02 -0.08 -0.04 1.87 1.81 1g11A17 LYS 61 HB3 0.01 0.10 -0.16 -0.04 1.79 1.71 1g11A17 LYS 61 HG2 0.03 -0.04 -0.37 -0.04 1.46 1.04 1g11A17 LYS 61 HG3 0.02 0.00 -0.04 -0.04 1.46 1.40 1g11A17 LYS 61 HD2 0.01 -0.02 0.12 -0.04 1.69 1.76 1g11A17 LYS 61 HD3 0.00 0.10 0.17 -0.04 1.68 1.92 1g11A17 LYS 61 HE2 0.00 0.19 0.26 -0.04 2.99 3.41 1g11A17 LYS 61 HE3 0.01 -0.14 0.02 -0.04 2.99 2.84 1g11A17 THR 62 H 0.01 0.10 -0.40 -0.55 8.28 7.44 1g11A17 THR 62 HA 0.02 0.16 0.45 -0.75 4.39 4.27 1g11A17 THR 62 HB 0.01 -0.01 0.10 -0.04 4.32 4.37 1g11A17 THR 62 HG23 0.00 0.01 -0.14 -0.04 1.22 1.05 1g11A17 LEU 63 H 0.00 0.16 -0.11 -0.55 8.37 7.88 1g11A17 LEU 63 HA -0.01 0.10 0.48 -0.75 4.35 4.16 1g11A17 LEU 63 HB2 -0.00 0.03 0.09 -0.04 1.64 1.71 1g11A17 LEU 63 HB3 0.00 0.02 0.17 -0.04 1.64 1.79 1g11A17 LEU 63 HG -0.01 -0.02 -0.06 -0.04 1.64 1.51 1g11A17 LEU 63 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 1g11A17 LEU 63 HD23 0.01 0.02 -0.26 -0.04 0.89 0.62 1g11A17 GLU 64 H 0.02 0.39 -0.25 -0.55 8.60 8.21 1g11A17 GLU 64 HA -0.01 0.09 0.44 -0.75 4.29 4.06 1g11A17 GLU 64 HB2 0.04 0.02 -0.02 -0.04 2.09 2.10 1g11A17 GLU 64 HB3 0.09 0.06 -0.12 -0.04 1.99 1.98 1g11A17 GLU 64 HG2 0.08 0.04 -0.04 -0.04 2.34 2.38 1g11A17 GLU 64 HG3 0.04 -0.02 -0.06 -0.04 2.34 2.26 1g11A17 GLU 65 H 0.01 0.08 -0.74 -0.55 8.60 7.40 1g11A17 GLU 65 HA 0.04 0.15 0.56 -0.75 4.29 4.29 1g11A17 GLU 65 HB2 0.04 0.01 0.25 -0.04 2.09 2.34 1g11A17 GLU 65 HB3 0.07 -0.06 -0.04 -0.04 1.99 1.92 1g11A17 GLU 65 HG2 0.28 -0.03 -0.04 -0.04 2.34 2.51 1g11A17 GLU 65 HG3 0.15 0.02 -0.07 -0.04 2.34 2.40 1g11A17 GLN 66 H -0.05 0.33 -0.14 -0.55 8.47 8.05 1g11A17 GLN 66 HA -0.08 0.09 0.56 -0.75 4.36 4.18 1g11A17 GLN 66 HB2 -0.03 0.11 0.18 -0.04 2.15 2.36 1g11A17 GLN 66 HB3 -0.05 -0.00 -0.05 -0.04 2.02 1.88 1g11A17 GLN 66 HG2 -0.03 -0.01 0.05 -0.04 2.40 2.37 1g11A17 GLN 66 HG3 -0.02 -0.00 -0.00 -0.04 2.39 2.33 1g11A17 GLN 66 HE21 -0.02 0.00 0.01 -0.04 6.97 6.92 1g11A17 GLN 66 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 1g11A17 LEU 67 H -0.10 0.47 -0.10 -0.55 8.37 8.10 1g11A17 LEU 67 HA -0.08 -0.02 0.29 -0.75 4.35 3.79 1g11A17 LEU 67 HB2 -0.10 0.04 -0.00 -0.04 1.64 1.53 1g11A17 LEU 67 HB3 -0.08 -0.01 -0.04 -0.04 1.64 1.46 1g11A17 LEU 67 HG -0.04 0.21 0.10 -0.04 1.64 1.87 1g11A17 LEU 67 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.74 1g11A17 LEU 67 HD23 -0.03 -0.01 0.04 -0.04 0.89 0.84 1g11A17 GLY 68 H -0.39 0.08 -1.31 -0.55 8.43 6.27 1g11A17 GLY 68 HA2 -0.20 0.09 0.49 -0.51 4.01 3.88 1g11A17 GLY 68 HA3 -0.42 -0.04 0.15 -0.51 4.01 3.19 1g11A17 ARG 69 H -0.17 0.28 0.03 -0.55 8.46 8.06 1g11A17 ARG 69 HA -0.09 0.26 0.45 -0.75 4.34 4.20 1g11A17 ARG 69 HB2 -0.03 -0.02 0.11 -0.04 1.90 1.93 1g11A17 ARG 69 HB3 0.01 -0.07 0.05 -0.04 1.80 1.75 1g11A17 ARG 69 HG2 -0.04 0.02 0.06 -0.04 1.67 1.67 1g11A17 ARG 69 HG3 -0.08 0.18 0.26 -0.04 1.67 1.99 1g11A17 ARG 69 HD2 -0.03 -0.01 0.05 -0.04 3.22 3.19 1g11A17 ARG 69 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 1g11A17 PRO 70 HA 0.09 0.09 0.51 -0.51 4.44 4.62 1g11A17 PRO 70 HB2 0.04 0.01 0.19 -0.04 2.28 2.48 1g11A17 PRO 70 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 1g11A17 PRO 70 HG2 -0.01 0.04 0.02 -0.04 2.03 2.04 1g11A17 PRO 70 HG3 -0.00 0.01 0.04 -0.04 2.03 2.03 1g11A17 PRO 70 HD2 -0.10 -0.03 -0.31 -0.04 3.68 3.21 1g11A17 PRO 70 HD3 -0.04 0.05 0.09 -0.04 3.65 3.71 1g11A17 PHE 71 H 0.44 0.72 0.08 -0.55 8.34 9.02 1g11A17 PHE 71 HA 0.01 0.02 0.49 -0.75 4.62 4.39 1g11A17 PHE 71 HB2 0.01 -0.17 0.16 -0.04 3.15 3.12 1g11A17 PHE 71 HB3 0.01 0.07 -0.44 -0.04 3.06 2.66 1g11A17 PHE 71 HD2 0.01 -0.05 -0.09 -0.04 7.28 7.11 1g11A17 PHE 71 HE2 0.01 -0.10 -0.06 -0.04 7.38 7.19 1g11A17 PHE 71 HZ 0.01 -0.10 -0.12 -0.04 7.32 7.06 1g11A17 ASN 72 H -0.59 0.19 0.20 -0.55 8.53 7.78 1g11A17 ASN 72 HA -0.53 0.28 0.70 -0.75 4.76 4.45 1g11A17 ASN 72 HB2 -0.21 -0.35 0.14 -0.04 2.88 2.42 1g11A17 ASN 72 HB3 -0.17 0.10 0.20 -0.04 2.79 2.88 1g11A17 ASN 72 HD21 -0.11 -0.17 -0.03 -0.04 7.03 6.68 1g11A17 ASN 72 HD22 -0.02 0.13 -0.08 -0.04 7.74 7.73 1g11A17 MET 73 H -0.26 0.20 0.20 -0.55 8.47 8.07 1g11A17 MET 73 HA -0.27 0.24 0.74 -0.75 4.52 4.48 1g11A17 MET 73 HB2 -0.07 0.04 0.10 -0.04 2.15 2.17 1g11A17 MET 73 HB3 -0.13 0.08 0.09 -0.04 2.03 2.02 1g11A17 MET 73 HG2 -0.11 -0.08 0.12 -0.04 2.63 2.52 1g11A17 MET 73 HG3 -0.07 0.02 -0.25 -0.04 2.56 2.21 1g11A17 MET 73 HE3 -0.03 0.01 -0.03 -0.04 2.10 2.01 1g11A17 GLN 74 H -0.14 0.08 0.01 -0.55 8.47 7.87 1g11A17 GLN 74 HA -0.04 0.13 0.40 -0.75 4.36 4.10 1g11A17 GLN 74 HB2 -0.06 -0.02 0.11 -0.04 2.15 2.14 1g11A17 GLN 74 HB3 -0.04 0.06 -0.06 -0.04 2.02 1.94 1g11A17 GLN 74 HG2 -0.02 0.04 0.02 -0.04 2.40 2.39 1g11A17 GLN 74 HG3 -0.03 0.01 0.04 -0.04 2.39 2.38 1g11A17 GLN 74 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.92 1g11A17 GLN 74 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1g11A17 GLU 75 H -0.11 0.08 -0.42 -0.55 8.60 7.60 1g11A17 GLU 75 HA 0.02 0.13 0.42 -0.75 4.29 4.10 1g11A17 GLU 75 HB2 0.09 0.06 0.06 -0.04 2.09 2.26 1g11A17 GLU 75 HB3 0.03 -0.05 0.05 -0.04 1.99 1.98 1g11A17 GLU 75 HG2 0.11 -0.06 0.07 -0.04 2.34 2.42 1g11A17 GLU 75 HG3 0.01 -0.04 -0.09 -0.04 2.34 2.18 1g11A17 LEU 76 H -0.03 0.16 -0.53 -0.55 8.37 7.43 1g11A17 LEU 76 HA 0.10 0.12 0.42 -0.75 4.35 4.24 1g11A17 LEU 76 HB2 0.00 0.16 0.22 -0.04 1.64 1.97 1g11A17 LEU 76 HB3 0.06 -0.00 -0.04 -0.04 1.64 1.62 1g11A17 LEU 76 HG 0.14 0.01 -0.01 -0.04 1.64 1.73 1g11A17 LEU 76 HD13 0.24 -0.01 -0.04 -0.04 0.93 1.09 1g11A17 LEU 76 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.89 1g11A17 GLU 77 H 0.01 0.31 -0.07 -0.55 8.60 8.31 1g11A17 GLU 77 HA 0.05 0.06 0.30 -0.75 4.29 3.95 1g11A17 GLU 77 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 1g11A17 GLU 77 HB3 0.00 0.02 0.07 -0.04 1.99 2.04 1g11A17 GLU 77 HG2 0.01 0.03 -0.17 -0.04 2.34 2.17 1g11A17 GLU 77 HG3 0.01 0.01 0.10 -0.04 2.34 2.42 1g11A17 ILE 78 H 0.03 -0.00 -0.97 -0.55 8.25 6.76 1g11A17 ILE 78 HA 0.03 0.11 0.70 -0.75 4.18 4.27 1g11A17 ILE 78 HB 0.02 0.10 0.19 -0.04 1.89 2.16 1g11A17 ILE 78 HG12 0.01 -0.01 -0.07 -0.04 1.49 1.39 1g11A17 ILE 78 HG13 0.01 -0.07 -0.04 -0.04 1.21 1.07 1g11A17 ILE 78 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 1g11A17 ILE 78 HD13 0.02 -0.01 0.04 -0.04 0.88 0.90 1g11A17 ASN 79 H 0.06 0.90 0.08 -0.55 8.53 9.02 1g11A17 ASN 79 HA 0.07 0.02 0.48 -0.75 4.76 4.58 1g11A17 ASN 79 HB2 0.09 0.02 0.28 -0.04 2.88 3.23 1g11A17 ASN 79 HB3 0.08 -0.10 0.17 -0.04 2.79 2.90 1g11A17 ASN 79 HD21 0.11 -0.05 -0.04 -0.04 7.03 7.01 1g11A17 ASN 79 HD22 0.10 -0.07 -0.02 -0.04 7.74 7.71 1g11A17 LEU 80 H 0.07 0.82 0.19 -0.55 8.37 8.90 1g11A17 LEU 80 HA 0.11 0.12 0.98 -0.75 4.35 4.81 1g11A17 LEU 80 HB2 0.08 0.16 -0.12 -0.04 1.64 1.72 1g11A17 LEU 80 HB3 0.12 -0.05 -0.07 -0.04 1.64 1.60 1g11A17 LEU 80 HG 0.31 -0.06 -0.01 -0.04 1.64 1.84 1g11A17 LEU 80 HD13 0.16 -0.04 -0.35 -0.04 0.93 0.66 1g11A17 LEU 80 HD23 0.06 -0.04 -0.04 -0.04 0.89 0.83 1g11A17 ALA 81 H 0.06 0.33 0.17 -0.55 8.40 8.40 1g11A17 ALA 81 HA -0.04 0.21 0.85 -0.75 4.34 4.61 1g11A17 ALA 81 HB3 -0.09 -0.06 -0.37 -0.04 1.41 0.85 1g11A17 SER 82 H -0.09 0.41 0.03 -0.55 8.46 8.26 1g11A17 SER 82 HA 0.06 0.18 0.59 -0.75 4.49 4.57 1g11A17 SER 82 HB2 -0.09 -0.09 -0.18 -0.04 3.95 3.54 1g11A17 SER 82 HB3 -0.06 0.04 0.11 -0.04 3.93 3.97 1g11A17 PHE 83 H 0.07 0.36 0.28 -0.55 8.34 8.50 1g11A17 PHE 83 HA -0.11 0.10 0.72 -0.75 4.62 4.58 1g11A17 PHE 83 HB2 -0.07 0.03 -0.22 -0.04 3.15 2.85 1g11A17 PHE 83 HB3 -0.10 -0.02 -0.10 -0.04 3.06 2.79 1g11A17 PHE 83 HD2 -0.16 -0.15 -0.17 -0.04 7.28 6.76 1g11A17 PHE 83 HE2 -0.43 -0.00 -0.03 -0.04 7.38 6.87 1g11A17 PHE 83 HZ -0.00 -0.00 -0.07 -0.04 7.32 7.20 1g11A17 ALA 84 H 0.12 -0.09 0.12 -0.55 8.40 8.00 1g11A17 ALA 84 HA 0.05 0.27 0.99 -0.75 4.34 4.89 1g11A17 ALA 84 HB3 0.01 0.02 0.17 -0.04 1.41 1.57 1g11A17 GLY 85 H 0.08 -0.16 0.04 -0.55 8.43 7.85 1g11A17 GLY 85 HA2 0.05 0.26 0.93 -0.51 4.01 4.75 1g11A17 GLY 85 HA3 -0.04 0.03 0.50 -0.51 4.01 3.98 1g11A17 GLN 86 H -0.39 0.31 0.17 -0.55 8.47 8.01 1g11A17 GLN 86 HA -0.35 0.16 0.76 -0.75 4.36 4.18 1g11A17 GLN 86 HB2 -0.41 0.04 -0.10 -0.04 2.15 1.64 1g11A17 GLN 86 HB3 -0.44 0.08 0.03 -0.04 2.02 1.64 1g11A17 GLN 86 HG2 -0.11 -0.03 0.13 -0.04 2.40 2.36 1g11A17 GLN 86 HG3 -0.18 0.10 0.18 -0.04 2.39 2.45 1g11A17 GLN 86 HE21 -0.02 -0.01 0.03 -0.04 6.97 6.93 1g11A17 GLN 86 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 1g11A17 ILE 87 H -0.16 0.24 0.22 -0.55 8.25 7.99 1g11A17 ILE 87 HA 0.30 0.16 1.00 -0.75 4.18 4.88 1g11A17 ILE 87 HB 0.48 0.10 0.12 -0.04 1.89 2.55 1g11A17 ILE 87 HG12 -0.13 0.03 -0.06 -0.04 1.49 1.28 1g11A17 ILE 87 HG13 -0.02 -0.01 -0.16 -0.04 1.21 0.97 1g11A17 ILE 87 HG23 -0.27 0.01 -0.25 -0.04 0.93 0.38 1g11A17 ILE 87 HD13 0.10 -0.03 -0.15 -0.04 0.88 0.77 1g11A17 GLN 88 H 0.12 0.64 0.19 -0.55 8.47 8.88 1g11A17 GLN 88 HA 0.07 0.11 0.67 -0.75 4.36 4.45 1g11A17 GLN 88 HB2 -0.02 -0.02 -0.09 -0.04 2.15 1.98 1g11A17 GLN 88 HB3 0.06 0.11 -0.01 -0.04 2.02 2.14 1g11A17 GLN 88 HG2 0.43 -0.07 -0.56 -0.04 2.40 2.16 1g11A17 GLN 88 HG3 0.06 -0.11 -0.12 -0.04 2.39 2.18 1g11A17 GLN 88 HE21 -0.05 -0.05 -0.18 -0.04 6.97 6.66 1g11A17 GLN 88 HE22 -0.32 0.20 -0.13 -0.04 7.69 7.40 1g11A17 ALA 89 H 0.01 0.21 0.14 -0.55 8.40 8.21 1g11A17 ALA 89 HA -0.03 0.05 0.95 -0.75 4.34 4.56 1g11A17 ALA 89 HB3 -0.00 0.00 0.15 -0.04 1.41 1.51 1g11A17 ASP 90 H -0.03 0.06 0.05 -0.55 8.40 7.92 1g11A17 ASP 90 HA -0.02 0.24 0.66 -0.75 4.63 4.75 1g11A17 ASP 90 HB2 -0.03 0.05 0.04 -0.04 2.71 2.72 1g11A17 ASP 90 HB3 -0.02 -0.13 0.02 -0.04 2.70 2.53 1g11A17 GLU 91 H -0.02 0.15 0.12 -0.55 8.60 8.31 1g11A17 GLU 91 HA -0.01 0.09 0.34 -0.75 4.29 3.95 1g11A17 GLU 91 HB2 -0.01 0.06 -0.01 -0.04 2.09 2.08 1g11A17 GLU 91 HB3 -0.01 0.04 0.13 -0.04 1.99 2.10 1g11A17 GLU 91 HG2 -0.01 0.03 0.10 -0.04 2.34 2.41 1g11A17 GLU 91 HG3 -0.01 -0.24 0.03 -0.04 2.34 2.08 1g11A17 ASP 92 H -0.01 -0.06 -0.53 -0.55 8.40 7.25 1g11A17 ASP 92 HA 0.00 0.22 0.54 -0.75 4.63 4.63 1g11A17 ASP 92 HB2 -0.00 -0.06 -0.05 -0.04 2.71 2.56 1g11A17 ASP 92 HB3 0.01 -0.06 0.19 -0.04 2.70 2.79 1g11A17 GLN 93 H -0.02 0.46 0.05 -0.55 8.47 8.41 1g11A17 GLN 93 HA -0.02 0.09 0.69 -0.75 4.36 4.36 1g11A17 GLN 93 HB2 -0.04 -0.07 0.04 -0.04 2.15 2.05 1g11A17 GLN 93 HB3 -0.04 0.27 0.38 -0.04 2.02 2.59 1g11A17 GLN 93 HG2 -0.02 0.33 -0.47 -0.04 2.40 2.21 1g11A17 GLN 93 HG3 -0.02 -0.35 -0.39 -0.04 2.39 1.59 1g11A17 GLN 93 HE21 -0.02 0.03 -0.03 -0.04 6.97 6.91 1g11A17 GLN 93 HE22 -0.02 0.06 -0.01 -0.04 7.69 7.68 1g11A17 ILE 94 H -0.09 0.62 0.15 -0.55 8.25 8.38 1g11A17 ILE 94 HA -0.09 0.13 0.80 -0.75 4.18 4.27 1g11A17 ILE 94 HB -0.03 0.09 -0.13 -0.04 1.89 1.78 1g11A17 ILE 94 HG12 -0.53 -0.03 -0.30 -0.04 1.49 0.58 1g11A17 ILE 94 HG13 -0.09 0.03 -0.12 -0.04 1.21 0.99 1g11A17 ILE 94 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.70 1g11A17 ILE 94 HD13 0.17 0.00 -0.12 -0.04 0.88 0.89 1g11A17 ARG 95 H -0.13 0.85 0.31 -0.55 8.46 8.94 1g11A17 ARG 95 HA -0.32 0.01 1.08 -0.75 4.34 4.36 1g11A17 ARG 95 HB2 -0.05 0.08 0.14 -0.04 1.90 2.03 1g11A17 ARG 95 HB3 -0.04 0.25 0.30 -0.04 1.80 2.27 1g11A17 ARG 95 HG2 -0.06 0.07 0.05 -0.04 1.67 1.69 1g11A17 ARG 95 HG3 -0.10 -0.27 0.08 -0.04 1.67 1.35 1g11A17 ARG 95 HD2 -0.07 -0.04 -0.09 -0.04 3.22 2.98 1g11A17 ARG 95 HD3 -0.07 0.28 0.08 -0.04 3.22 3.47 1g11A17 PHE 96 H 0.04 0.72 0.28 -0.55 8.34 8.81 1g11A17 PHE 96 HA 0.11 0.20 1.02 -0.75 4.62 5.20 1g11A17 PHE 96 HB2 0.07 -0.12 -0.01 -0.04 3.15 3.06 1g11A17 PHE 96 HB3 0.08 -0.01 0.06 -0.04 3.06 3.14 1g11A17 PHE 96 HD2 0.09 0.02 -0.01 -0.04 7.28 7.34 1g11A17 PHE 96 HE2 0.14 0.01 -0.14 -0.04 7.38 7.36 1g11A17 PHE 96 HZ 0.17 0.04 -0.14 -0.04 7.32 7.34 1g11A17 TYR 97 H -0.03 0.41 0.15 -0.55 8.29 8.27 1g11A17 TYR 97 HA -0.29 0.02 0.55 -0.75 4.56 4.09 1g11A17 TYR 97 HB2 -0.43 0.23 0.01 -0.04 3.06 2.83 1g11A17 TYR 97 HB3 -0.15 0.17 -0.28 -0.04 2.98 2.68 1g11A17 TYR 97 HD2 -0.10 0.04 -0.32 -0.04 7.15 6.73 1g11A17 TYR 97 HE2 -0.03 0.06 -0.29 -0.04 6.85 6.55 1g11A17 PHE 98 H -0.24 0.24 0.03 -0.55 8.34 7.81 1g11A17 PHE 98 HA -0.15 -0.04 0.37 -0.75 4.62 4.05 1g11A17 PHE 98 HB2 -0.66 0.02 0.00 -0.04 3.15 2.47 1g11A17 PHE 98 HB3 -0.29 0.04 0.01 -0.04 3.06 2.78 1g11A17 PHE 98 HD2 -0.02 0.04 -0.07 -0.04 7.28 7.19 1g11A17 PHE 98 HE2 0.04 0.01 -0.11 -0.04 7.38 7.27 1g11A17 PHE 98 HZ 0.03 0.10 -0.02 -0.04 7.32 7.39 1g11A17 ASP 99 H -0.52 -0.03 -0.49 -0.55 8.40 6.81 1g11A17 ASP 99 HA 0.15 0.14 0.29 -0.75 4.63 4.46 1g11A17 ASP 99 HB2 0.50 -0.19 -0.13 -0.04 2.71 2.85 1g11A17 ASP 99 HB3 0.26 0.09 0.08 -0.04 2.70 3.08 1g11A17 LYS 100 H 0.43 0.46 0.11 -0.55 8.42 8.88 1g11A17 LYS 100 HA 0.16 0.02 0.28 -0.75 4.32 4.03 1g11A17 LYS 100 HB2 0.49 0.04 -0.18 -0.04 1.87 2.17 1g11A17 LYS 100 HB3 0.41 -0.12 0.01 -0.04 1.79 2.05 1g11A17 LYS 100 HG2 0.16 -0.14 -0.02 -0.04 1.46 1.42 1g11A17 LYS 100 HG3 0.15 0.04 -0.10 -0.04 1.46 1.51 1g11A17 LYS 100 HD2 0.11 0.03 -0.17 -0.04 1.69 1.62 1g11A17 LYS 100 HD3 0.10 0.01 -0.01 -0.04 1.68 1.74 1g11A17 LYS 100 HE2 0.06 -0.03 -0.06 -0.04 2.99 2.92 1g11A17 LYS 100 HE3 0.08 0.03 -0.07 -0.04 2.99 3.00 1g11A17 THR 101 H 0.19 -0.04 -0.13 -0.55 8.28 7.75 1g11A17 THR 101 HA -0.01 -0.05 0.33 -0.75 4.39 3.90 1g11A17 THR 101 HB 0.10 -0.04 0.06 -0.04 4.32 4.40 1g11A17 THR 101 HG23 -0.80 -0.02 -0.07 -0.04 1.22 0.29 1g11A17 MET 102 H -0.09 -0.03 0.12 -0.55 8.47 7.92 1g11A17 MET 102 HA -0.29 0.22 0.21 -0.75 4.52 3.90 1g11A17 MET 102 HB2 -0.11 -0.06 0.10 -0.04 2.15 2.04 1g11A17 MET 102 HB3 -0.17 -0.01 0.05 -0.04 2.03 1.86 1g11A17 MET 102 HG2 -0.11 0.10 0.04 -0.04 2.63 2.61 1g11A17 MET 102 HG3 -0.06 -0.02 0.05 -0.04 2.56 2.48 1g11A17 MET 102 HE3 -0.04 -0.01 0.00 -0.04 2.10 2.01