============================================================================= 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 -61.863 -27.155 91.725 -99.200 -91.000 TYR 47 0.840 -67.024 -44.257 115.689 -99.200 -91.000 PHE 71 1.000 -47.568 -38.652 118.827 -99.200 -91.000 PHE 83 1.000 -58.168 -38.484 106.475 -99.200 -91.000 PHE 96 1.000 -56.645 -32.680 107.411 -99.200 -91.000 TYR 97 0.840 -54.539 -32.019 99.024 -99.200 -91.000 PHE 98 1.000 -62.988 -33.108 97.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g11A4 SER 1 H 0.00 0.00 -0.11 -0.55 8.46 7.81 1g11A4 SER 1 HA 0.00 -0.11 0.18 -0.75 4.49 3.81 1g11A4 SER 1 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 1g11A4 SER 1 HB3 0.00 0.01 0.07 -0.04 3.93 3.98 1g11A4 THR 2 H 0.00 0.07 0.05 -0.55 8.28 7.85 1g11A4 THR 2 HA 0.00 -0.03 0.40 -0.75 4.39 4.00 1g11A4 THR 2 HB 0.00 0.20 -0.16 -0.04 4.32 4.32 1g11A4 THR 2 HG23 0.00 -0.00 -0.07 -0.04 1.22 1.10 1g11A4 LEU 3 H 0.00 0.19 0.09 -0.55 8.37 8.11 1g11A4 LEU 3 HA 0.00 0.15 0.71 -0.75 4.35 4.46 1g11A4 LEU 3 HB2 0.00 -0.13 -0.26 -0.04 1.64 1.21 1g11A4 LEU 3 HB3 0.00 0.00 -0.08 -0.04 1.64 1.52 1g11A4 LEU 3 HG 0.00 0.08 0.15 -0.04 1.64 1.84 1g11A4 LEU 3 HD13 0.00 0.06 -0.16 -0.04 0.93 0.79 1g11A4 LEU 3 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1g11A4 ALA 4 H 0.00 0.31 0.19 -0.55 8.40 8.36 1g11A4 ALA 4 HA 0.01 0.16 0.72 -0.75 4.34 4.48 1g11A4 ALA 4 HB3 0.01 0.00 -0.08 -0.04 1.41 1.30 1g11A4 ASP 5 H 0.01 0.28 0.20 -0.55 8.40 8.34 1g11A4 ASP 5 HA 0.01 0.20 0.84 -0.75 4.63 4.93 1g11A4 ASP 5 HB2 0.01 0.00 -0.19 -0.04 2.71 2.50 1g11A4 ASP 5 HB3 0.02 -0.01 -0.05 -0.04 2.70 2.62 1g11A4 GLN 6 H 0.02 0.23 0.05 -0.55 8.47 8.22 1g11A4 GLN 6 HA 0.02 0.20 1.04 -0.75 4.36 4.86 1g11A4 GLN 6 HB2 0.01 0.01 0.14 -0.04 2.15 2.27 1g11A4 GLN 6 HB3 0.01 0.03 0.13 -0.04 2.02 2.16 1g11A4 GLN 6 HG2 0.01 0.10 -0.11 -0.04 2.40 2.35 1g11A4 GLN 6 HG3 0.00 -0.00 -0.10 -0.04 2.39 2.25 1g11A4 GLN 6 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.92 1g11A4 GLN 6 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 1g11A4 ALA 7 H 0.04 0.23 -0.09 -0.55 8.40 8.03 1g11A4 ALA 7 HA 0.08 0.24 0.84 -0.75 4.34 4.75 1g11A4 ALA 7 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 1g11A4 LEU 8 H 0.06 0.21 -0.42 -0.55 8.37 7.67 1g11A4 LEU 8 HA 0.02 0.22 0.99 -0.75 4.35 4.82 1g11A4 LEU 8 HB2 0.00 0.01 0.15 -0.04 1.64 1.76 1g11A4 LEU 8 HB3 -0.05 -0.03 0.06 -0.04 1.64 1.58 1g11A4 LEU 8 HG 0.03 0.10 -0.22 -0.04 1.64 1.51 1g11A4 LEU 8 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.86 1g11A4 LEU 8 HD23 -0.01 0.00 0.00 -0.04 0.89 0.85 1g11A4 HIS 9 H 0.00 0.41 0.12 -0.55 8.41 8.40 1g11A4 HIS 9 HA -0.08 -0.07 0.42 -0.75 4.63 4.14 1g11A4 HIS 9 HB2 -0.00 0.17 0.37 -0.04 3.26 3.76 1g11A4 HIS 9 HB3 0.03 -0.04 -0.34 -0.04 3.20 2.81 1g11A4 HIS 9 HD2 0.01 0.02 0.13 -0.04 6.97 7.09 1g11A4 HIS 9 HE1 0.05 -0.02 0.01 -0.04 7.75 7.74 1g11A4 ASN 10 H -1.06 0.05 0.20 -0.55 8.53 7.18 1g11A4 ASN 10 HA -0.03 0.24 0.49 -0.75 4.76 4.70 1g11A4 ASN 10 HB2 -0.79 -0.03 0.18 -0.04 2.88 2.20 1g11A4 ASN 10 HB3 -0.24 0.02 -0.04 -0.04 2.79 2.49 1g11A4 ASN 10 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.97 1g11A4 ASN 10 HD22 0.03 0.02 -0.02 -0.04 7.74 7.73 1g11A4 ASN 11 H 0.26 -0.03 0.20 -0.55 8.53 8.42 1g11A4 ASN 11 HA 0.06 0.10 0.63 -0.75 4.76 4.80 1g11A4 ASN 11 HB2 0.15 0.07 0.10 -0.04 2.88 3.16 1g11A4 ASN 11 HB3 -0.13 -0.01 0.06 -0.04 2.79 2.67 1g11A4 ASN 11 HD21 0.16 -0.00 0.03 -0.04 7.03 7.18 1g11A4 ASN 11 HD22 0.15 -0.07 -0.01 -0.04 7.74 7.76 1g11A4 ASN 12 H -0.37 0.35 0.24 -0.55 8.53 8.20 1g11A4 ASN 12 HA -0.02 -0.09 0.21 -0.75 4.76 4.11 1g11A4 ASN 12 HB2 -0.09 0.02 -0.06 -0.04 2.88 2.71 1g11A4 ASN 12 HB3 -0.06 0.01 -0.17 -0.04 2.79 2.54 1g11A4 ASN 12 HD21 -0.07 0.13 -0.37 -0.04 7.03 6.68 1g11A4 ASN 12 HD22 -0.10 0.02 -0.15 -0.04 7.74 7.46 1g11A4 VAL 13 H 0.02 0.61 0.06 -0.55 8.24 8.37 1g11A4 VAL 13 HA -0.02 0.14 0.76 -0.75 4.13 4.26 1g11A4 VAL 13 HB 0.21 -0.01 -0.10 -0.04 2.12 2.18 1g11A4 VAL 13 HG13 0.12 -0.05 -0.32 -0.04 0.97 0.68 1g11A4 VAL 13 HG23 0.19 -0.01 0.04 -0.04 0.95 1.13 1g11A4 GLY 14 H 0.03 -0.02 0.02 -0.55 8.43 7.92 1g11A4 GLY 14 HA2 0.02 0.50 0.95 -0.51 4.01 4.97 1g11A4 GLY 14 HA3 -0.02 0.02 0.38 -0.51 4.01 3.88 1g11A4 PRO 15 HA -0.24 0.05 0.67 -0.51 4.44 4.42 1g11A4 PRO 15 HB2 0.11 0.07 -0.09 -0.04 2.28 2.33 1g11A4 PRO 15 HB3 0.59 0.03 0.03 -0.04 2.02 2.62 1g11A4 PRO 15 HG2 0.16 0.01 -0.06 -0.04 2.03 2.10 1g11A4 PRO 15 HG3 0.58 0.02 -0.10 -0.04 2.03 2.49 1g11A4 PRO 15 HD2 0.08 0.16 -0.10 -0.04 3.68 3.78 1g11A4 PRO 15 HD3 0.19 0.04 -0.59 -0.04 3.65 3.26 1g11A4 ILE 16 H -0.65 0.62 0.24 -0.55 8.25 7.91 1g11A4 ILE 16 HA -0.13 0.25 1.10 -0.75 4.18 4.65 1g11A4 ILE 16 HB -0.19 -0.15 0.07 -0.04 1.89 1.57 1g11A4 ILE 16 HG12 -0.14 0.04 -0.28 -0.04 1.49 1.06 1g11A4 ILE 16 HG13 -0.09 0.00 -0.13 -0.04 1.21 0.95 1g11A4 ILE 16 HG23 -0.12 0.02 -0.01 -0.04 0.93 0.78 1g11A4 ILE 16 HD13 -0.06 0.01 -0.35 -0.04 0.88 0.44 1g11A4 ILE 17 H -0.07 0.72 0.32 -0.55 8.25 8.67 1g11A4 ILE 17 HA -0.09 0.01 0.77 -0.75 4.18 4.11 1g11A4 ILE 17 HB 0.01 0.09 0.08 -0.04 1.89 2.02 1g11A4 ILE 17 HG12 -0.01 0.09 -0.04 -0.04 1.49 1.48 1g11A4 ILE 17 HG13 0.02 0.19 -0.02 -0.04 1.21 1.36 1g11A4 ILE 17 HG23 -0.10 0.05 -0.14 -0.04 0.93 0.70 1g11A4 ILE 17 HD13 0.03 0.01 -0.06 -0.04 0.88 0.82 1g11A4 ARG 18 H 0.04 0.24 0.04 -0.55 8.46 8.23 1g11A4 ARG 18 HA 0.26 0.16 1.10 -0.75 4.34 5.10 1g11A4 ARG 18 HB2 0.08 0.00 -0.07 -0.04 1.90 1.87 1g11A4 ARG 18 HB3 0.15 0.12 0.09 -0.04 1.80 2.12 1g11A4 ARG 18 HG2 0.13 0.03 -0.11 -0.04 1.67 1.68 1g11A4 ARG 18 HG3 0.04 -0.08 -0.27 -0.04 1.67 1.32 1g11A4 ARG 18 HD2 0.06 0.01 -0.03 -0.04 3.22 3.21 1g11A4 ARG 18 HD3 0.10 0.01 -0.01 -0.04 3.22 3.28 1g11A4 ALA 19 H 0.08 0.56 0.06 -0.55 8.40 8.56 1g11A4 ALA 19 HA 0.02 -0.04 0.44 -0.75 4.34 4.00 1g11A4 ALA 19 HB3 -0.04 -0.07 -0.27 -0.04 1.41 1.00 1g11A4 GLY 20 H 0.01 0.08 0.07 -0.55 8.43 8.05 1g11A4 GLY 20 HA2 0.01 0.17 0.55 -0.51 4.01 4.23 1g11A4 GLY 20 HA3 0.01 0.02 0.32 -0.51 4.01 3.86 1g11A4 ASP 21 H -0.01 0.14 0.05 -0.55 8.40 8.04 1g11A4 ASP 21 HA -0.01 0.03 0.39 -0.75 4.63 4.28 1g11A4 ASP 21 HB2 -0.01 0.06 -0.41 -0.04 2.71 2.30 1g11A4 ASP 21 HB3 -0.02 0.02 -0.07 -0.04 2.70 2.60 1g11A4 LEU 22 H -0.01 0.20 0.15 -0.55 8.37 8.16 1g11A4 LEU 22 HA -0.01 0.02 0.38 -0.75 4.35 3.98 1g11A4 LEU 22 HB2 -0.02 0.26 -0.31 -0.04 1.64 1.53 1g11A4 LEU 22 HB3 -0.02 -0.01 0.23 -0.04 1.64 1.80 1g11A4 LEU 22 HG -0.02 -0.04 0.06 -0.04 1.64 1.60 1g11A4 LEU 22 HD13 -0.02 0.03 -0.06 -0.04 0.93 0.84 1g11A4 LEU 22 HD23 -0.02 0.00 0.03 -0.04 0.89 0.87 1g11A4 VAL 23 H -0.01 0.06 -0.33 -0.55 8.24 7.41 1g11A4 VAL 23 HA -0.01 0.19 0.47 -0.75 4.13 4.03 1g11A4 VAL 23 HB -0.00 -0.07 -0.01 -0.04 2.12 2.00 1g11A4 VAL 23 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.82 1g11A4 VAL 23 HG23 0.00 0.02 -0.01 -0.04 0.95 0.92 1g11A4 GLU 24 H -0.01 0.03 -0.29 -0.55 8.60 7.78 1g11A4 GLU 24 HA -0.01 0.15 0.52 -0.75 4.29 4.19 1g11A4 GLU 24 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.08 1g11A4 GLU 24 HB3 -0.01 0.09 -0.02 -0.04 1.99 2.01 1g11A4 GLU 24 HG2 -0.01 0.01 0.02 -0.04 2.34 2.33 1g11A4 GLU 24 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.23 1g11A4 PRO 25 HA -0.01 0.12 0.49 -0.51 4.44 4.52 1g11A4 PRO 25 HB2 -0.01 0.09 0.01 -0.04 2.28 2.33 1g11A4 PRO 25 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 1g11A4 PRO 25 HG2 -0.01 0.14 0.05 -0.04 2.03 2.17 1g11A4 PRO 25 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 1g11A4 PRO 25 HD2 -0.01 -0.03 -0.29 -0.04 3.68 3.31 1g11A4 PRO 25 HD3 -0.01 0.11 0.11 -0.04 3.65 3.82 1g11A4 VAL 26 H -0.01 0.11 -0.65 -0.55 8.24 7.14 1g11A4 VAL 26 HA -0.02 0.14 0.63 -0.75 4.13 4.12 1g11A4 VAL 26 HB -0.02 -0.00 0.22 -0.04 2.12 2.28 1g11A4 VAL 26 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.76 1g11A4 VAL 26 HG23 -0.02 -0.03 -0.01 -0.04 0.95 0.85 1g11A4 ILE 27 H -0.02 0.37 -0.26 -0.55 8.25 7.80 1g11A4 ILE 27 HA -0.03 0.07 0.48 -0.75 4.18 3.95 1g11A4 ILE 27 HB -0.02 0.17 0.18 -0.04 1.89 2.18 1g11A4 ILE 27 HG12 -0.02 0.00 -0.06 -0.04 1.49 1.37 1g11A4 ILE 27 HG13 -0.04 -0.03 -0.08 -0.04 1.21 1.02 1g11A4 ILE 27 HG23 -0.02 0.01 0.12 -0.04 0.93 1.00 1g11A4 ILE 27 HD13 -0.05 -0.01 -0.06 -0.04 0.88 0.72 1g11A4 GLU 28 H -0.02 0.55 -0.05 -0.55 8.60 8.54 1g11A4 GLU 28 HA -0.02 0.08 0.42 -0.75 4.29 4.02 1g11A4 GLU 28 HB2 -0.01 0.26 0.18 -0.04 2.09 2.48 1g11A4 GLU 28 HB3 -0.01 0.02 -0.03 -0.04 1.99 1.93 1g11A4 GLU 28 HG2 -0.01 -0.01 0.09 -0.04 2.34 2.36 1g11A4 GLU 28 HG3 -0.01 0.00 0.03 -0.04 2.34 2.32 1g11A4 THR 29 H -0.02 0.21 -0.59 -0.55 8.28 7.34 1g11A4 THR 29 HA -0.01 0.10 0.62 -0.75 4.39 4.34 1g11A4 THR 29 HB -0.01 0.07 0.16 -0.04 4.32 4.50 1g11A4 THR 29 HG23 -0.01 -0.03 0.06 -0.04 1.22 1.20 1g11A4 ALA 30 H -0.02 0.33 -0.37 -0.55 8.40 7.79 1g11A4 ALA 30 HA -0.02 -0.01 0.56 -0.75 4.34 4.12 1g11A4 ALA 30 HB3 -0.04 -0.03 0.16 -0.04 1.41 1.46 1g11A4 GLU 31 H -0.03 0.20 -0.53 -0.55 8.60 7.70 1g11A4 GLU 31 HA -0.04 0.08 0.67 -0.75 4.29 4.25 1g11A4 GLU 31 HB2 -0.02 0.08 0.16 -0.04 2.09 2.27 1g11A4 GLU 31 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.94 1g11A4 GLU 31 HG2 -0.05 0.07 -0.04 -0.04 2.34 2.28 1g11A4 GLU 31 HG3 -0.03 -0.08 -0.08 -0.04 2.34 2.11 1g11A4 ILE 32 H -0.02 0.28 -0.09 -0.55 8.25 7.88 1g11A4 ILE 32 HA -0.01 0.11 0.48 -0.75 4.18 4.00 1g11A4 ILE 32 HB -0.01 -0.03 0.09 -0.04 1.89 1.90 1g11A4 ILE 32 HG12 -0.01 0.06 0.24 -0.04 1.49 1.73 1g11A4 ILE 32 HG13 -0.01 0.04 -0.21 -0.04 1.21 0.99 1g11A4 ILE 32 HG23 -0.01 -0.03 0.12 -0.04 0.93 0.97 1g11A4 ILE 32 HD13 -0.01 -0.03 0.01 -0.04 0.88 0.82 1g11A4 ASP 33 H -0.01 0.23 -0.39 -0.55 8.40 7.68 1g11A4 ASP 33 HA -0.00 -0.01 0.29 -0.75 4.63 4.15 1g11A4 ASP 33 HB2 -0.01 0.09 0.15 -0.04 2.71 2.91 1g11A4 ASP 33 HB3 -0.01 0.10 -0.03 -0.04 2.70 2.71 1g11A4 ASN 34 H -0.01 0.30 -0.85 -0.55 8.53 7.43 1g11A4 ASN 34 HA 0.00 0.19 0.99 -0.75 4.76 5.19 1g11A4 ASN 34 HB2 -0.01 0.01 0.09 -0.04 2.88 2.93 1g11A4 ASN 34 HB3 -0.00 -0.10 -0.05 -0.04 2.79 2.60 1g11A4 ASN 34 HD21 0.00 0.02 -0.17 -0.04 7.03 6.84 1g11A4 ASN 34 HD22 0.01 -0.14 -0.01 -0.04 7.74 7.56 1g11A4 PRO 35 HA 0.00 0.15 0.50 -0.51 4.44 4.59 1g11A4 PRO 35 HB2 0.01 -0.01 0.27 -0.04 2.28 2.50 1g11A4 PRO 35 HB3 0.01 0.04 0.14 -0.04 2.02 2.16 1g11A4 PRO 35 HG2 0.01 0.01 0.10 -0.04 2.03 2.12 1g11A4 PRO 35 HG3 0.01 0.04 0.11 -0.04 2.03 2.14 1g11A4 PRO 35 HD2 0.01 0.06 0.15 -0.04 3.68 3.86 1g11A4 PRO 35 HD3 0.01 0.18 0.24 -0.04 3.65 4.03 1g11A4 GLY 36 H -0.00 0.86 -0.36 -0.55 8.43 8.39 1g11A4 GLY 36 HA2 0.01 0.13 0.62 -0.51 4.01 4.25 1g11A4 GLY 36 HA3 -0.00 0.02 0.30 -0.51 4.01 3.82 1g11A4 LYS 37 H 0.00 0.37 -0.37 -0.55 8.42 7.87 1g11A4 LYS 37 HA -0.00 0.12 0.57 -0.75 4.32 4.26 1g11A4 LYS 37 HB2 0.00 0.00 0.16 -0.04 1.87 2.00 1g11A4 LYS 37 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 1g11A4 LYS 37 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 1g11A4 LYS 37 HG3 0.00 -0.01 0.11 -0.04 1.46 1.52 1g11A4 LYS 37 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1g11A4 LYS 37 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1g11A4 LYS 37 HE2 0.00 -0.01 0.03 -0.04 2.99 2.98 1g11A4 LYS 37 HE3 0.00 -0.01 0.05 -0.04 2.99 2.99 1g11A4 GLU 38 H 0.00 0.41 -0.65 -0.55 8.60 7.81 1g11A4 GLU 38 HA 0.00 0.08 0.33 -0.75 4.29 3.95 1g11A4 GLU 38 HB2 0.00 -0.03 0.19 -0.04 2.09 2.21 1g11A4 GLU 38 HB3 0.00 0.25 0.20 -0.04 1.99 2.40 1g11A4 GLU 38 HG2 0.01 -0.13 -0.46 -0.04 2.34 1.71 1g11A4 GLU 38 HG3 0.01 -0.08 -0.01 -0.04 2.34 2.22 1g11A4 ILE 39 H -0.00 0.24 0.20 -0.55 8.25 8.14 1g11A4 ILE 39 HA -0.00 0.16 1.09 -0.75 4.18 4.67 1g11A4 ILE 39 HB -0.01 0.07 0.13 -0.04 1.89 2.04 1g11A4 ILE 39 HG12 0.00 -0.03 -0.02 -0.04 1.49 1.41 1g11A4 ILE 39 HG13 0.00 -0.09 -0.38 -0.04 1.21 0.70 1g11A4 ILE 39 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.74 1g11A4 ILE 39 HD13 -0.01 0.07 0.05 -0.04 0.88 0.94 1g11A4 THR 40 H -0.01 0.66 0.36 -0.55 8.28 8.75 1g11A4 THR 40 HA -0.01 0.10 1.03 -0.75 4.39 4.76 1g11A4 THR 40 HB -0.01 0.13 0.20 -0.04 4.32 4.60 1g11A4 THR 40 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1g11A4 VAL 41 H -0.01 0.16 0.15 -0.55 8.24 7.98 1g11A4 VAL 41 HA -0.01 0.12 0.82 -0.75 4.13 4.31 1g11A4 VAL 41 HB -0.01 0.01 0.08 -0.04 2.12 2.16 1g11A4 VAL 41 HG13 -0.01 0.01 0.04 -0.04 0.97 0.97 1g11A4 VAL 41 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.81 1g11A4 GLU 42 H -0.00 0.58 0.08 -0.55 8.60 8.71 1g11A4 GLU 42 HA -0.00 0.17 0.66 -0.75 4.29 4.37 1g11A4 GLU 42 HB2 -0.01 0.02 -0.33 -0.04 2.09 1.73 1g11A4 GLU 42 HB3 0.00 -0.08 0.08 -0.04 1.99 1.96 1g11A4 GLU 42 HG2 -0.00 0.11 0.05 -0.04 2.34 2.46 1g11A4 GLU 42 HG3 -0.01 0.02 -0.14 -0.04 2.34 2.17 1g11A4 ASP 43 H -0.00 0.20 -0.01 -0.55 8.40 8.04 1g11A4 ASP 43 HA 0.01 0.04 0.86 -0.75 4.63 4.79 1g11A4 ASP 43 HB2 -0.01 0.05 0.12 -0.04 2.71 2.83 1g11A4 ASP 43 HB3 -0.00 0.02 -0.02 -0.04 2.70 2.66 1g11A4 ARG 44 H 0.02 0.21 0.16 -0.55 8.46 8.30 1g11A4 ARG 44 HA -0.00 0.17 0.57 -0.75 4.34 4.33 1g11A4 ARG 44 HB2 0.03 0.08 0.04 -0.04 1.90 2.01 1g11A4 ARG 44 HB3 0.01 -0.19 0.19 -0.04 1.80 1.77 1g11A4 ARG 44 HG2 -0.02 -0.06 -0.03 -0.04 1.67 1.53 1g11A4 ARG 44 HG3 -0.03 0.04 -0.17 -0.04 1.67 1.48 1g11A4 ARG 44 HD2 0.01 0.03 -0.01 -0.04 3.22 3.20 1g11A4 ARG 44 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 1g11A4 ARG 45 H -0.05 0.07 0.12 -0.55 8.46 8.04 1g11A4 ARG 45 HA -0.05 0.04 0.27 -0.75 4.34 3.85 1g11A4 ARG 45 HB2 -0.06 0.00 -0.38 -0.04 1.90 1.42 1g11A4 ARG 45 HB3 -0.08 -0.00 -0.05 -0.04 1.80 1.62 1g11A4 ARG 45 HG2 -0.04 -0.04 0.15 -0.04 1.67 1.70 1g11A4 ARG 45 HG3 -0.04 0.05 0.16 -0.04 1.67 1.80 1g11A4 ARG 45 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.14 1g11A4 ARG 45 HD3 -0.05 -0.03 0.01 -0.04 3.22 3.11 1g11A4 ALA 46 H -0.23 0.13 0.12 -0.55 8.40 7.87 1g11A4 ALA 46 HA -0.29 0.21 0.63 -0.75 4.34 4.13 1g11A4 ALA 46 HB3 -0.76 0.02 0.10 -0.04 1.41 0.73 1g11A4 TYR 47 H -0.14 -0.11 0.01 -0.55 8.29 7.49 1g11A4 TYR 47 HA -0.02 -0.04 0.75 -0.75 4.56 4.51 1g11A4 TYR 47 HB2 -0.02 -0.07 -0.05 -0.04 3.06 2.88 1g11A4 TYR 47 HB3 -0.03 0.40 0.22 -0.04 2.98 3.53 1g11A4 TYR 47 HD2 -0.01 -0.02 0.04 -0.04 7.15 7.12 1g11A4 TYR 47 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1g11A4 VAL 48 H 0.11 0.49 -0.22 -0.55 8.24 8.07 1g11A4 VAL 48 HA 0.03 0.07 0.90 -0.75 4.13 4.38 1g11A4 VAL 48 HB 0.02 0.05 -0.15 -0.04 2.12 2.00 1g11A4 VAL 48 HG13 0.00 0.02 -0.17 -0.04 0.97 0.79 1g11A4 VAL 48 HG23 0.02 -0.01 -0.49 -0.04 0.95 0.43 1g11A4 ARG 49 H 0.01 0.25 0.05 -0.55 8.46 8.22 1g11A4 ARG 49 HA -0.03 0.32 1.12 -0.75 4.34 5.00 1g11A4 ARG 49 HB2 -0.01 -0.05 -0.03 -0.04 1.90 1.77 1g11A4 ARG 49 HB3 0.00 0.23 0.12 -0.04 1.80 2.12 1g11A4 ARG 49 HG2 -0.01 -0.02 -0.31 -0.04 1.67 1.29 1g11A4 ARG 49 HG3 -0.03 0.08 0.06 -0.04 1.67 1.74 1g11A4 ARG 49 HD2 -0.02 -0.04 -0.06 -0.04 3.22 3.06 1g11A4 ARG 49 HD3 -0.01 -0.04 -0.09 -0.04 3.22 3.04 1g11A4 ILE 50 H -0.01 0.53 0.26 -0.55 8.25 8.47 1g11A4 ILE 50 HA -0.00 0.06 0.82 -0.75 4.18 4.30 1g11A4 ILE 50 HB 0.03 0.02 -0.03 -0.04 1.89 1.87 1g11A4 ILE 50 HG12 -0.01 0.03 -0.13 -0.04 1.49 1.34 1g11A4 ILE 50 HG13 -0.00 -0.10 -0.86 -0.04 1.21 0.20 1g11A4 ILE 50 HG23 -0.00 0.00 -0.07 -0.04 0.93 0.82 1g11A4 ILE 50 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 1g11A4 ALA 51 H -0.00 0.32 0.19 -0.55 8.40 8.36 1g11A4 ALA 51 HA -0.00 0.35 0.72 -0.75 4.34 4.65 1g11A4 ALA 51 HB3 -0.02 -0.00 -0.08 -0.04 1.41 1.26 1g11A4 ALA 52 H -0.00 0.49 0.30 -0.55 8.40 8.64 1g11A4 ALA 52 HA -0.01 0.12 0.50 -0.75 4.34 4.20 1g11A4 ALA 52 HB3 0.01 0.01 0.16 -0.04 1.41 1.54 1g11A4 GLU 53 H 0.01 0.21 0.20 -0.55 8.60 8.48 1g11A4 GLU 53 HA 0.02 0.27 0.45 -0.75 4.29 4.27 1g11A4 GLU 53 HB2 0.03 0.02 0.12 -0.04 2.09 2.23 1g11A4 GLU 53 HB3 0.05 -0.05 -0.08 -0.04 1.99 1.86 1g11A4 GLU 53 HG2 0.03 0.04 0.04 -0.04 2.34 2.40 1g11A4 GLU 53 HG3 0.03 -0.01 0.09 -0.04 2.34 2.41 1g11A4 GLY 54 H 0.06 0.28 -0.10 -0.55 8.43 8.12 1g11A4 GLY 54 HA2 0.13 0.16 0.65 -0.51 4.01 4.44 1g11A4 GLY 54 HA3 0.16 -0.09 0.28 -0.51 4.01 3.85 1g11A4 GLU 55 H 0.11 0.21 -0.64 -0.55 8.60 7.73 1g11A4 GLU 55 HA 0.16 0.17 0.58 -0.75 4.29 4.44 1g11A4 GLU 55 HB2 0.08 0.01 -0.34 -0.04 2.09 1.79 1g11A4 GLU 55 HB3 0.06 -0.00 0.10 -0.04 1.99 2.10 1g11A4 GLU 55 HG2 0.06 0.06 -0.01 -0.04 2.34 2.41 1g11A4 GLU 55 HG3 0.06 -0.00 0.10 -0.04 2.34 2.46 1g11A4 LEU 56 H 0.17 0.82 0.30 -0.55 8.37 9.12 1g11A4 LEU 56 HA 0.06 0.23 0.88 -0.75 4.35 4.77 1g11A4 LEU 56 HB2 0.07 -0.05 -0.01 -0.04 1.64 1.61 1g11A4 LEU 56 HB3 0.03 0.03 0.11 -0.04 1.64 1.77 1g11A4 LEU 56 HG 0.09 -0.29 -0.58 -0.04 1.64 0.82 1g11A4 LEU 56 HD13 0.05 0.02 -0.11 -0.04 0.93 0.85 1g11A4 LEU 56 HD23 0.03 0.03 -0.11 -0.04 0.89 0.81 1g11A4 ILE 57 H 0.03 0.32 0.20 -0.55 8.25 8.26 1g11A4 ILE 57 HA 0.08 0.01 0.82 -0.75 4.18 4.34 1g11A4 ILE 57 HB 0.04 0.07 -0.24 -0.04 1.89 1.73 1g11A4 ILE 57 HG12 0.05 -0.06 0.03 -0.04 1.49 1.47 1g11A4 ILE 57 HG13 0.03 -0.01 -0.06 -0.04 1.21 1.12 1g11A4 ILE 57 HG23 0.02 0.01 -0.05 -0.04 0.93 0.87 1g11A4 ILE 57 HD13 0.02 0.05 -0.28 -0.04 0.88 0.63 1g11A4 LEU 58 H 0.05 0.49 0.31 -0.55 8.37 8.67 1g11A4 LEU 58 HA 0.00 0.24 0.95 -0.75 4.35 4.79 1g11A4 LEU 58 HB2 -0.00 -0.11 0.07 -0.04 1.64 1.55 1g11A4 LEU 58 HB3 -0.03 0.04 0.17 -0.04 1.64 1.79 1g11A4 LEU 58 HG -0.01 0.11 0.00 -0.04 1.64 1.70 1g11A4 LEU 58 HD13 -0.24 -0.01 -0.10 -0.04 0.93 0.53 1g11A4 LEU 58 HD23 -0.10 0.01 -0.21 -0.04 0.89 0.55 1g11A4 THR 59 H 0.01 0.14 0.22 -0.55 8.28 8.10 1g11A4 THR 59 HA 0.03 0.09 0.75 -0.75 4.39 4.50 1g11A4 THR 59 HB 0.02 0.06 0.23 -0.04 4.32 4.59 1g11A4 THR 59 HG23 0.02 0.03 -0.35 -0.04 1.22 0.88 1g11A4 ARG 60 H 0.01 0.13 0.13 -0.55 8.46 8.18 1g11A4 ARG 60 HA 0.01 0.24 0.74 -0.75 4.34 4.57 1g11A4 ARG 60 HB2 -0.00 0.06 0.22 -0.04 1.90 2.13 1g11A4 ARG 60 HB3 0.00 -0.04 0.28 -0.04 1.80 1.99 1g11A4 ARG 60 HG2 -0.01 0.04 0.07 -0.04 1.67 1.73 1g11A4 ARG 60 HG3 0.00 0.01 0.11 -0.04 1.67 1.74 1g11A4 ARG 60 HD2 -0.00 -0.09 0.06 -0.04 3.22 3.15 1g11A4 ARG 60 HD3 -0.01 0.11 0.03 -0.04 3.22 3.31 1g11A4 LYS 61 H 0.03 0.43 -0.74 -0.55 8.42 7.58 1g11A4 LYS 61 HA 0.06 0.07 0.29 -0.75 4.32 3.98 1g11A4 LYS 61 HB2 0.06 0.05 -0.04 -0.04 1.87 1.90 1g11A4 LYS 61 HB3 0.05 -0.00 -0.17 -0.04 1.79 1.62 1g11A4 LYS 61 HG2 0.04 -0.02 -0.22 -0.04 1.46 1.21 1g11A4 LYS 61 HG3 0.04 0.04 -0.10 -0.04 1.46 1.40 1g11A4 LYS 61 HD2 0.03 0.17 0.08 -0.04 1.69 1.93 1g11A4 LYS 61 HD3 0.03 -0.09 -0.00 -0.04 1.68 1.57 1g11A4 LYS 61 HE2 0.02 -0.27 0.12 -0.04 2.99 2.82 1g11A4 LYS 61 HE3 0.02 -0.03 0.05 -0.04 2.99 2.99 1g11A4 THR 62 H 0.02 0.14 -0.33 -0.55 8.28 7.55 1g11A4 THR 62 HA 0.02 0.15 0.47 -0.75 4.39 4.28 1g11A4 THR 62 HB 0.02 0.04 0.08 -0.04 4.32 4.41 1g11A4 THR 62 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 1g11A4 LEU 63 H 0.01 0.15 -0.24 -0.55 8.37 7.74 1g11A4 LEU 63 HA -0.02 0.11 0.49 -0.75 4.35 4.17 1g11A4 LEU 63 HB2 -0.01 0.01 0.09 -0.04 1.64 1.69 1g11A4 LEU 63 HB3 -0.00 0.04 0.21 -0.04 1.64 1.85 1g11A4 LEU 63 HG -0.02 -0.01 -0.22 -0.04 1.64 1.34 1g11A4 LEU 63 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 1g11A4 LEU 63 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 1g11A4 GLU 64 H 0.01 0.43 -0.08 -0.55 8.60 8.42 1g11A4 GLU 64 HA -0.03 0.07 0.36 -0.75 4.29 3.94 1g11A4 GLU 64 HB2 0.05 -0.01 0.04 -0.04 2.09 2.13 1g11A4 GLU 64 HB3 0.09 0.06 -0.14 -0.04 1.99 1.96 1g11A4 GLU 64 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 1g11A4 GLU 64 HG3 0.06 -0.02 -0.07 -0.04 2.34 2.26 1g11A4 GLU 65 H 0.02 0.37 -0.38 -0.55 8.60 8.06 1g11A4 GLU 65 HA -0.10 0.10 0.27 -0.75 4.29 3.81 1g11A4 GLU 65 HB2 0.05 0.04 0.19 -0.04 2.09 2.33 1g11A4 GLU 65 HB3 0.07 -0.03 -0.08 -0.04 1.99 1.92 1g11A4 GLU 65 HG2 0.40 -0.02 -0.06 -0.04 2.34 2.61 1g11A4 GLU 65 HG3 0.15 0.07 0.01 -0.04 2.34 2.52 1g11A4 GLN 66 H -0.05 0.45 -0.33 -0.55 8.47 7.99 1g11A4 GLN 66 HA -0.06 0.00 0.39 -0.75 4.36 3.94 1g11A4 GLN 66 HB2 -0.03 0.13 0.25 -0.04 2.15 2.45 1g11A4 GLN 66 HB3 -0.04 -0.03 -0.04 -0.04 2.02 1.87 1g11A4 GLN 66 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.34 1g11A4 GLN 66 HG3 -0.01 0.04 0.05 -0.04 2.39 2.43 1g11A4 GLN 66 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.88 1g11A4 GLN 66 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1g11A4 LEU 67 H -0.10 0.54 -0.16 -0.55 8.37 8.11 1g11A4 LEU 67 HA -0.08 -0.04 0.29 -0.75 4.35 3.77 1g11A4 LEU 67 HB2 -0.13 0.16 0.03 -0.04 1.64 1.66 1g11A4 LEU 67 HB3 -0.08 -0.05 0.02 -0.04 1.64 1.49 1g11A4 LEU 67 HG -0.05 0.18 0.11 -0.04 1.64 1.84 1g11A4 LEU 67 HD13 -0.03 -0.05 -0.12 -0.04 0.93 0.68 1g11A4 LEU 67 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.81 1g11A4 GLY 68 H -0.34 0.21 -1.26 -0.55 8.43 6.49 1g11A4 GLY 68 HA2 -0.18 0.06 0.50 -0.51 4.01 3.88 1g11A4 GLY 68 HA3 -0.41 -0.08 0.20 -0.51 4.01 3.21 1g11A4 ARG 69 H -0.12 0.24 0.10 -0.55 8.46 8.12 1g11A4 ARG 69 HA -0.03 0.12 0.40 -0.75 4.34 4.08 1g11A4 ARG 69 HB2 -0.01 -0.01 0.11 -0.04 1.90 1.95 1g11A4 ARG 69 HB3 0.02 -0.09 0.03 -0.04 1.80 1.73 1g11A4 ARG 69 HG2 -0.02 -0.06 -0.12 -0.04 1.67 1.43 1g11A4 ARG 69 HG3 -0.06 0.22 0.25 -0.04 1.67 2.04 1g11A4 ARG 69 HD2 0.00 -0.03 0.01 -0.04 3.22 3.17 1g11A4 ARG 69 HD3 -0.00 -0.06 0.00 -0.04 3.22 3.11 1g11A4 PRO 70 HA 0.09 0.09 0.50 -0.51 4.44 4.61 1g11A4 PRO 70 HB2 0.05 0.00 0.20 -0.04 2.28 2.49 1g11A4 PRO 70 HB3 0.04 -0.01 0.09 -0.04 2.02 2.10 1g11A4 PRO 70 HG2 0.01 0.04 0.03 -0.04 2.03 2.06 1g11A4 PRO 70 HG3 0.01 0.01 0.05 -0.04 2.03 2.05 1g11A4 PRO 70 HD2 -0.07 -0.00 -0.25 -0.04 3.68 3.32 1g11A4 PRO 70 HD3 -0.02 0.05 0.11 -0.04 3.65 3.75 1g11A4 PHE 71 H 0.41 0.75 0.04 -0.55 8.34 9.00 1g11A4 PHE 71 HA 0.01 0.03 0.50 -0.75 4.62 4.41 1g11A4 PHE 71 HB2 0.01 -0.17 0.15 -0.04 3.15 3.10 1g11A4 PHE 71 HB3 0.01 0.07 -0.46 -0.04 3.06 2.64 1g11A4 PHE 71 HD2 0.02 -0.07 -0.08 -0.04 7.28 7.11 1g11A4 PHE 71 HE2 0.02 -0.14 -0.10 -0.04 7.38 7.12 1g11A4 PHE 71 HZ 0.02 -0.15 -0.21 -0.04 7.32 6.94 1g11A4 ASN 72 H -0.57 0.11 0.17 -0.55 8.53 7.69 1g11A4 ASN 72 HA -0.54 0.32 0.81 -0.75 4.76 4.60 1g11A4 ASN 72 HB2 -0.22 -0.34 0.18 -0.04 2.88 2.46 1g11A4 ASN 72 HB3 -0.17 0.12 0.17 -0.04 2.79 2.87 1g11A4 ASN 72 HD21 -0.02 0.05 -0.12 -0.04 7.03 6.89 1g11A4 ASN 72 HD22 -0.06 0.07 -0.10 -0.04 7.74 7.61 1g11A4 MET 73 H -0.26 0.22 0.18 -0.55 8.47 8.06 1g11A4 MET 73 HA -0.25 0.21 0.63 -0.75 4.52 4.35 1g11A4 MET 73 HB2 -0.06 0.03 0.08 -0.04 2.15 2.17 1g11A4 MET 73 HB3 -0.10 0.08 0.08 -0.04 2.03 2.04 1g11A4 MET 73 HG2 -0.10 -0.09 0.03 -0.04 2.63 2.42 1g11A4 MET 73 HG3 -0.06 0.06 -0.04 -0.04 2.56 2.48 1g11A4 MET 73 HE3 -0.05 0.02 0.02 -0.04 2.10 2.05 1g11A4 GLN 74 H -0.16 0.07 -0.11 -0.55 8.47 7.72 1g11A4 GLN 74 HA -0.04 0.13 0.38 -0.75 4.36 4.08 1g11A4 GLN 74 HB2 -0.07 -0.04 0.09 -0.04 2.15 2.10 1g11A4 GLN 74 HB3 -0.03 0.07 -0.08 -0.04 2.02 1.93 1g11A4 GLN 74 HG2 -0.01 0.05 0.02 -0.04 2.40 2.42 1g11A4 GLN 74 HG3 -0.03 0.00 0.02 -0.04 2.39 2.35 1g11A4 GLN 74 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.89 1g11A4 GLN 74 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.65 1g11A4 GLU 75 H -0.10 0.12 -0.40 -0.55 8.60 7.68 1g11A4 GLU 75 HA 0.06 0.13 0.41 -0.75 4.29 4.13 1g11A4 GLU 75 HB2 0.36 0.13 -0.04 -0.04 2.09 2.50 1g11A4 GLU 75 HB3 0.18 0.05 0.05 -0.04 1.99 2.23 1g11A4 GLU 75 HG2 0.02 -0.14 -0.02 -0.04 2.34 2.15 1g11A4 GLU 75 HG3 0.07 -0.09 0.09 -0.04 2.34 2.36 1g11A4 LEU 76 H 0.02 0.15 -0.47 -0.55 8.37 7.53 1g11A4 LEU 76 HA 0.15 0.09 0.38 -0.75 4.35 4.22 1g11A4 LEU 76 HB2 0.05 0.17 0.14 -0.04 1.64 1.96 1g11A4 LEU 76 HB3 0.12 -0.01 -0.02 -0.04 1.64 1.68 1g11A4 LEU 76 HG 0.05 -0.01 0.13 -0.04 1.64 1.76 1g11A4 LEU 76 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 1g11A4 LEU 76 HD23 0.34 -0.00 -0.10 -0.04 0.89 1.09 1g11A4 GLU 77 H 0.04 0.31 -0.14 -0.55 8.60 8.25 1g11A4 GLU 77 HA 0.08 0.09 0.33 -0.75 4.29 4.04 1g11A4 GLU 77 HB2 0.02 0.05 -0.03 -0.04 2.09 2.09 1g11A4 GLU 77 HB3 0.03 -0.01 0.06 -0.04 1.99 2.03 1g11A4 GLU 77 HG2 0.03 -0.07 -0.02 -0.04 2.34 2.24 1g11A4 GLU 77 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 1g11A4 ILE 78 H 0.06 -0.01 -0.94 -0.55 8.25 6.81 1g11A4 ILE 78 HA 0.04 0.13 0.72 -0.75 4.18 4.32 1g11A4 ILE 78 HB 0.04 0.09 0.20 -0.04 1.89 2.19 1g11A4 ILE 78 HG12 0.03 -0.00 -0.06 -0.04 1.49 1.42 1g11A4 ILE 78 HG13 0.03 -0.08 -0.04 -0.04 1.21 1.07 1g11A4 ILE 78 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 1g11A4 ILE 78 HD13 0.03 0.00 0.05 -0.04 0.88 0.92 1g11A4 ASN 79 H 0.09 0.86 0.05 -0.55 8.53 8.98 1g11A4 ASN 79 HA 0.06 0.02 0.48 -0.75 4.76 4.57 1g11A4 ASN 79 HB2 0.10 0.13 0.23 -0.04 2.88 3.30 1g11A4 ASN 79 HB3 0.08 -0.11 0.23 -0.04 2.79 2.94 1g11A4 ASN 79 HD21 0.05 -0.05 -0.01 -0.04 7.03 6.97 1g11A4 ASN 79 HD22 0.05 -0.01 -0.04 -0.04 7.74 7.70 1g11A4 LEU 80 H 0.05 0.88 -0.01 -0.55 8.37 8.74 1g11A4 LEU 80 HA -0.01 -0.04 0.72 -0.75 4.35 4.26 1g11A4 LEU 80 HB2 0.13 -0.03 0.01 -0.04 1.64 1.71 1g11A4 LEU 80 HB3 0.18 0.08 -0.18 -0.04 1.64 1.68 1g11A4 LEU 80 HG 0.11 -0.06 -0.76 -0.04 1.64 0.89 1g11A4 LEU 80 HD13 0.08 -0.02 -0.21 -0.04 0.93 0.74 1g11A4 LEU 80 HD23 0.23 -0.01 -0.06 -0.04 0.89 1.01 1g11A4 ALA 81 H -0.17 0.64 0.55 -0.55 8.40 8.87 1g11A4 ALA 81 HA -0.06 0.20 0.99 -0.75 4.34 4.72 1g11A4 ALA 81 HB3 -0.15 -0.07 -0.15 -0.04 1.41 1.00 1g11A4 SER 82 H -0.29 0.64 0.43 -0.55 8.46 8.70 1g11A4 SER 82 HA 0.02 0.17 0.60 -0.75 4.49 4.53 1g11A4 SER 82 HB2 -0.09 -0.06 -0.21 -0.04 3.95 3.56 1g11A4 SER 82 HB3 -0.07 0.01 0.13 -0.04 3.93 3.96 1g11A4 PHE 83 H 0.07 0.34 0.28 -0.55 8.34 8.48 1g11A4 PHE 83 HA -0.01 0.07 0.67 -0.75 4.62 4.59 1g11A4 PHE 83 HB2 -0.05 0.04 -0.07 -0.04 3.15 3.02 1g11A4 PHE 83 HB3 -0.07 -0.08 -0.02 -0.04 3.06 2.85 1g11A4 PHE 83 HD2 -0.06 -0.11 -0.20 -0.04 7.28 6.87 1g11A4 PHE 83 HE2 0.00 -0.01 -0.08 -0.04 7.38 7.26 1g11A4 PHE 83 HZ 0.05 0.02 -0.07 -0.04 7.32 7.29 1g11A4 ALA 84 H 0.16 -0.02 0.00 -0.55 8.40 8.00 1g11A4 ALA 84 HA 0.07 0.25 0.97 -0.75 4.34 4.88 1g11A4 ALA 84 HB3 -0.03 0.06 0.19 -0.04 1.41 1.59 1g11A4 GLY 85 H 0.14 -0.00 -0.03 -0.55 8.43 7.99 1g11A4 GLY 85 HA2 0.20 0.17 0.65 -0.51 4.01 4.53 1g11A4 GLY 85 HA3 0.15 0.01 0.44 -0.51 4.01 4.09 1g11A4 GLN 86 H -0.52 0.69 0.48 -0.55 8.47 8.58 1g11A4 GLN 86 HA -0.43 0.23 1.02 -0.75 4.36 4.42 1g11A4 GLN 86 HB2 -1.31 -0.03 0.03 -0.04 2.15 0.80 1g11A4 GLN 86 HB3 -0.53 -0.01 -0.00 -0.04 2.02 1.45 1g11A4 GLN 86 HG2 -0.25 0.01 -0.27 -0.04 2.40 1.85 1g11A4 GLN 86 HG3 -0.16 0.04 -0.06 -0.04 2.39 2.16 1g11A4 GLN 86 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1g11A4 GLN 86 HE22 -0.07 0.01 0.01 -0.04 7.69 7.60 1g11A4 ILE 87 H -0.34 0.28 0.18 -0.55 8.25 7.82 1g11A4 ILE 87 HA -0.26 0.14 0.90 -0.75 4.18 4.21 1g11A4 ILE 87 HB -0.65 0.06 -0.00 -0.04 1.89 1.25 1g11A4 ILE 87 HG12 -1.09 0.02 -0.09 -0.04 1.49 0.29 1g11A4 ILE 87 HG13 -0.48 -0.04 0.12 -0.04 1.21 0.77 1g11A4 ILE 87 HG23 -1.45 -0.04 -0.30 -0.04 0.93 -0.91 1g11A4 ILE 87 HD13 -0.18 0.01 -0.18 -0.04 0.88 0.50 1g11A4 GLN 88 H 0.09 0.71 0.34 -0.55 8.47 9.06 1g11A4 GLN 88 HA 0.01 0.22 1.02 -0.75 4.36 4.85 1g11A4 GLN 88 HB2 0.03 -0.02 -0.01 -0.04 2.15 2.10 1g11A4 GLN 88 HB3 0.00 0.03 0.04 -0.04 2.02 2.05 1g11A4 GLN 88 HG2 0.20 -0.04 -0.59 -0.04 2.40 1.93 1g11A4 GLN 88 HG3 -0.01 -0.00 -0.15 -0.04 2.39 2.19 1g11A4 GLN 88 HE21 0.03 0.08 -0.02 -0.04 6.97 7.02 1g11A4 GLN 88 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1g11A4 ALA 89 H 0.01 0.25 0.22 -0.55 8.40 8.33 1g11A4 ALA 89 HA 0.06 0.11 1.15 -0.75 4.34 4.91 1g11A4 ALA 89 HB3 0.03 0.01 0.04 -0.04 1.41 1.46 1g11A4 ASP 90 H 0.03 0.47 0.17 -0.55 8.40 8.53 1g11A4 ASP 90 HA 0.01 0.25 0.86 -0.75 4.63 4.99 1g11A4 ASP 90 HB2 0.02 0.02 -0.05 -0.04 2.71 2.66 1g11A4 ASP 90 HB3 0.02 -0.10 -0.06 -0.04 2.70 2.52 1g11A4 GLU 91 H 0.01 0.15 0.11 -0.55 8.60 8.32 1g11A4 GLU 91 HA 0.01 0.08 0.35 -0.75 4.29 3.97 1g11A4 GLU 91 HB2 0.01 0.06 -0.02 -0.04 2.09 2.10 1g11A4 GLU 91 HB3 0.00 0.03 0.13 -0.04 1.99 2.11 1g11A4 GLU 91 HG2 0.00 0.04 0.08 -0.04 2.34 2.43 1g11A4 GLU 91 HG3 0.01 -0.25 0.04 -0.04 2.34 2.10 1g11A4 ASP 92 H 0.02 -0.01 -0.46 -0.55 8.40 7.39 1g11A4 ASP 92 HA 0.03 0.22 0.66 -0.75 4.63 4.78 1g11A4 ASP 92 HB2 0.02 -0.02 0.14 -0.04 2.71 2.81 1g11A4 ASP 92 HB3 0.02 0.08 -0.16 -0.04 2.70 2.60 1g11A4 GLN 93 H 0.03 0.53 0.07 -0.55 8.47 8.56 1g11A4 GLN 93 HA 0.04 0.01 0.46 -0.75 4.36 4.12 1g11A4 GLN 93 HB2 0.03 0.32 0.37 -0.04 2.15 2.83 1g11A4 GLN 93 HB3 0.03 0.04 -0.30 -0.04 2.02 1.74 1g11A4 GLN 93 HG2 0.03 -0.32 -0.18 -0.04 2.40 1.90 1g11A4 GLN 93 HG3 0.04 0.08 -0.21 -0.04 2.39 2.26 1g11A4 GLN 93 HE21 0.02 0.01 -0.13 -0.04 6.97 6.83 1g11A4 GLN 93 HE22 0.01 0.04 -0.07 -0.04 7.69 7.62 1g11A4 ILE 94 H 0.06 0.42 0.12 -0.55 8.25 8.31 1g11A4 ILE 94 HA 0.11 0.23 1.10 -0.75 4.18 4.85 1g11A4 ILE 94 HB 0.12 0.04 -0.13 -0.04 1.89 1.89 1g11A4 ILE 94 HG12 0.37 -0.04 -0.16 -0.04 1.49 1.63 1g11A4 ILE 94 HG13 0.41 0.06 -0.36 -0.04 1.21 1.28 1g11A4 ILE 94 HG23 0.08 -0.02 -0.07 -0.04 0.93 0.88 1g11A4 ILE 94 HD13 0.16 0.05 -0.18 -0.04 0.88 0.87 1g11A4 ARG 95 H 0.15 0.78 0.35 -0.55 8.46 9.19 1g11A4 ARG 95 HA 0.19 0.04 1.12 -0.75 4.34 4.93 1g11A4 ARG 95 HB2 0.11 0.29 0.16 -0.04 1.90 2.42 1g11A4 ARG 95 HB3 0.08 -0.08 0.03 -0.04 1.80 1.79 1g11A4 ARG 95 HG2 0.11 -0.09 0.11 -0.04 1.67 1.76 1g11A4 ARG 95 HG3 0.01 0.03 -0.12 -0.04 1.67 1.55 1g11A4 ARG 95 HD2 0.04 -0.04 -0.16 -0.04 3.22 3.01 1g11A4 ARG 95 HD3 0.04 -0.01 -0.45 -0.04 3.22 2.76 1g11A4 PHE 96 H 0.34 0.26 0.04 -0.55 8.34 8.43 1g11A4 PHE 96 HA 0.13 0.22 1.09 -0.75 4.62 5.31 1g11A4 PHE 96 HB2 0.08 -0.06 0.00 -0.04 3.15 3.13 1g11A4 PHE 96 HB3 0.08 0.01 -0.07 -0.04 3.06 3.04 1g11A4 PHE 96 HD2 0.09 -0.09 -0.49 -0.04 7.28 6.75 1g11A4 PHE 96 HE2 0.18 -0.01 -0.15 -0.04 7.38 7.36 1g11A4 PHE 96 HZ 0.24 0.04 -0.12 -0.04 7.32 7.44 1g11A4 TYR 97 H -0.04 0.71 0.31 -0.55 8.29 8.72 1g11A4 TYR 97 HA 0.10 -0.03 0.03 -0.75 4.56 3.91 1g11A4 TYR 97 HB2 0.02 0.10 0.04 -0.04 3.06 3.19 1g11A4 TYR 97 HB3 0.04 0.09 -0.45 -0.04 2.98 2.62 1g11A4 TYR 97 HD2 -0.04 -0.02 -0.27 -0.04 7.15 6.79 1g11A4 TYR 97 HE2 -0.09 0.11 -0.20 -0.04 6.85 6.63 1g11A4 PHE 98 H 0.22 0.49 0.10 -0.55 8.34 8.60 1g11A4 PHE 98 HA -0.26 0.05 0.99 -0.75 4.62 4.64 1g11A4 PHE 98 HB2 -0.06 0.01 -0.22 -0.04 3.15 2.84 1g11A4 PHE 98 HB3 -0.03 -0.21 0.11 -0.04 3.06 2.89 1g11A4 PHE 98 HD2 -0.06 -0.17 0.26 -0.04 7.28 7.27 1g11A4 PHE 98 HE2 -0.01 0.15 0.12 -0.04 7.38 7.59 1g11A4 PHE 98 HZ -0.00 0.04 0.11 -0.04 7.32 7.43 1g11A4 ASP 99 H -0.23 0.27 -0.03 -0.55 8.40 7.86 1g11A4 ASP 99 HA -0.31 0.09 0.74 -0.75 4.63 4.40 1g11A4 ASP 99 HB2 0.23 -0.09 -0.09 -0.04 2.71 2.72 1g11A4 ASP 99 HB3 0.07 0.21 -0.12 -0.04 2.70 2.82 1g11A4 LYS 100 H -0.17 0.09 -0.03 -0.55 8.42 7.75 1g11A4 LYS 100 HA -0.11 0.10 0.44 -0.75 4.32 4.00 1g11A4 LYS 100 HB2 -0.06 -0.13 0.17 -0.04 1.87 1.80 1g11A4 LYS 100 HB3 -0.13 0.01 0.04 -0.04 1.79 1.67 1g11A4 LYS 100 HG2 -0.09 -0.11 -0.20 -0.04 1.46 1.01 1g11A4 LYS 100 HG3 -0.04 0.06 -0.08 -0.04 1.46 1.36 1g11A4 LYS 100 HD2 -0.02 -0.06 0.00 -0.04 1.69 1.57 1g11A4 LYS 100 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.57 1g11A4 LYS 100 HE2 0.02 0.30 0.08 -0.04 2.99 3.35 1g11A4 LYS 100 HE3 0.01 0.09 -0.03 -0.04 2.99 3.01 1g11A4 THR 101 H -0.03 0.05 0.10 -0.55 8.28 7.85 1g11A4 THR 101 HA -0.01 -0.01 0.32 -0.75 4.39 3.94 1g11A4 THR 101 HB -0.02 -0.00 0.14 -0.04 4.32 4.40 1g11A4 THR 101 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.04 1g11A4 MET 102 H -0.00 0.05 0.06 -0.55 8.47 8.03 1g11A4 MET 102 HA 0.00 0.29 0.64 -0.75 4.52 4.69 1g11A4 MET 102 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.15 1g11A4 MET 102 HB3 -0.01 0.01 0.06 -0.04 2.03 2.04 1g11A4 MET 102 HG2 -0.00 0.14 -0.12 -0.04 2.63 2.60 1g11A4 MET 102 HG3 -0.03 -0.02 -0.05 -0.04 2.56 2.42 1g11A4 MET 102 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.02