============================================================================= 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 38.039 43.668 100.887 -99.200 -91.000 TYR 47 0.840 30.032 25.116 108.788 -99.200 -91.000 PHE 71 1.000 32.907 35.876 125.539 -99.200 -91.000 PHE 83 1.000 34.483 37.745 109.363 -99.200 -91.000 PHE 96 1.000 30.781 42.781 111.191 -99.200 -91.000 TYR 97 0.840 35.243 48.808 106.407 -99.200 -91.000 PHE 98 1.000 30.353 49.509 100.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g11A7 SER 1 H -0.00 0.00 0.13 -0.55 8.46 8.04 1g11A7 SER 1 HA 0.00 -0.01 0.18 -0.75 4.49 3.91 1g11A7 SER 1 HB2 0.00 0.00 -0.03 -0.04 3.95 3.88 1g11A7 SER 1 HB3 0.00 0.00 0.05 -0.04 3.93 3.94 1g11A7 THR 2 H -0.00 -0.06 0.16 -0.55 8.28 7.83 1g11A7 THR 2 HA -0.00 0.25 0.95 -0.75 4.39 4.83 1g11A7 THR 2 HB -0.00 0.01 -0.04 -0.04 4.32 4.25 1g11A7 THR 2 HG23 -0.00 -0.00 0.01 -0.04 1.22 1.19 1g11A7 LEU 3 H -0.00 0.06 0.23 -0.55 8.37 8.12 1g11A7 LEU 3 HA -0.00 0.16 0.50 -0.75 4.35 4.25 1g11A7 LEU 3 HB2 -0.00 0.09 -0.33 -0.04 1.64 1.35 1g11A7 LEU 3 HB3 -0.00 -0.01 -0.05 -0.04 1.64 1.53 1g11A7 LEU 3 HG -0.00 -0.02 0.12 -0.04 1.64 1.69 1g11A7 LEU 3 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 1g11A7 LEU 3 HD23 -0.00 -0.03 0.00 -0.04 0.89 0.82 1g11A7 ALA 4 H -0.00 0.18 -0.04 -0.55 8.40 7.99 1g11A7 ALA 4 HA -0.00 0.07 0.44 -0.75 4.34 4.09 1g11A7 ALA 4 HB3 0.00 0.05 0.03 -0.04 1.41 1.44 1g11A7 ASP 5 H -0.00 0.27 0.05 -0.55 8.40 8.16 1g11A7 ASP 5 HA -0.01 0.13 0.61 -0.75 4.63 4.61 1g11A7 ASP 5 HB2 -0.00 0.08 -0.18 -0.04 2.71 2.57 1g11A7 ASP 5 HB3 -0.01 -0.02 0.05 -0.04 2.70 2.68 1g11A7 GLN 6 H -0.01 0.17 -0.03 -0.55 8.47 8.06 1g11A7 GLN 6 HA -0.02 0.06 0.35 -0.75 4.36 4.00 1g11A7 GLN 6 HB2 -0.01 -0.00 0.16 -0.04 2.15 2.26 1g11A7 GLN 6 HB3 -0.01 0.23 0.09 -0.04 2.02 2.29 1g11A7 GLN 6 HG2 -0.01 -0.01 -0.18 -0.04 2.40 2.16 1g11A7 GLN 6 HG3 -0.01 -0.01 -0.09 -0.04 2.39 2.24 1g11A7 GLN 6 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 1g11A7 GLN 6 HE22 -0.01 0.03 0.02 -0.04 7.69 7.69 1g11A7 ALA 7 H -0.03 0.19 -0.05 -0.55 8.40 7.97 1g11A7 ALA 7 HA -0.03 0.16 0.66 -0.75 4.34 4.38 1g11A7 ALA 7 HB3 -0.02 0.03 -0.02 -0.04 1.41 1.37 1g11A7 LEU 8 H -0.04 0.14 -0.05 -0.55 8.37 7.87 1g11A7 LEU 8 HA -0.15 0.07 0.38 -0.75 4.35 3.90 1g11A7 LEU 8 HB2 -0.02 -0.01 0.18 -0.04 1.64 1.75 1g11A7 LEU 8 HB3 -0.08 0.01 0.18 -0.04 1.64 1.71 1g11A7 LEU 8 HG -0.01 0.02 0.05 -0.04 1.64 1.66 1g11A7 LEU 8 HD13 -0.14 0.02 0.02 -0.04 0.93 0.79 1g11A7 LEU 8 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 1g11A7 HIS 9 H 0.05 0.08 0.10 -0.55 8.41 8.09 1g11A7 HIS 9 HA 0.03 0.16 0.99 -0.75 4.63 5.04 1g11A7 HIS 9 HB2 0.05 -0.08 0.15 -0.04 3.26 3.35 1g11A7 HIS 9 HB3 0.04 0.00 0.08 -0.04 3.20 3.28 1g11A7 HIS 9 HD2 0.02 -0.10 0.02 -0.04 6.97 6.87 1g11A7 HIS 9 HE1 0.03 0.07 0.14 -0.04 7.75 7.94 1g11A7 ASN 10 H 0.07 0.06 0.14 -0.55 8.53 8.25 1g11A7 ASN 10 HA -0.79 0.15 0.13 -0.75 4.76 3.49 1g11A7 ASN 10 HB2 -0.14 -0.04 -0.48 -0.04 2.88 2.17 1g11A7 ASN 10 HB3 -0.08 0.02 0.05 -0.04 2.79 2.74 1g11A7 ASN 10 HD21 -0.15 0.03 0.06 -0.04 7.03 6.93 1g11A7 ASN 10 HD22 -0.34 -0.01 0.01 -0.04 7.74 7.36 1g11A7 ASN 11 H 0.31 -0.05 0.19 -0.55 8.53 8.44 1g11A7 ASN 11 HA 0.27 0.28 1.03 -0.75 4.76 5.59 1g11A7 ASN 11 HB2 0.12 -0.03 0.17 -0.04 2.88 3.10 1g11A7 ASN 11 HB3 0.11 0.03 -0.00 -0.04 2.79 2.88 1g11A7 ASN 11 HD21 0.04 0.02 0.04 -0.04 7.03 7.09 1g11A7 ASN 11 HD22 0.03 0.00 0.01 -0.04 7.74 7.74 1g11A7 ASN 12 H 0.27 0.10 0.21 -0.55 8.53 8.56 1g11A7 ASN 12 HA 0.09 0.04 0.49 -0.75 4.76 4.62 1g11A7 ASN 12 HB2 0.03 0.03 0.01 -0.04 2.88 2.91 1g11A7 ASN 12 HB3 0.04 0.24 0.05 -0.04 2.79 3.07 1g11A7 ASN 12 HD21 0.05 0.10 -0.22 -0.04 7.03 6.92 1g11A7 ASN 12 HD22 0.05 0.01 -0.09 -0.04 7.74 7.67 1g11A7 VAL 13 H 0.09 0.67 0.34 -0.55 8.24 8.79 1g11A7 VAL 13 HA 0.12 0.09 0.92 -0.75 4.13 4.50 1g11A7 VAL 13 HB 0.12 -0.14 0.16 -0.04 2.12 2.22 1g11A7 VAL 13 HG13 0.19 0.00 -0.19 -0.04 0.97 0.93 1g11A7 VAL 13 HG23 0.08 -0.06 -0.09 -0.04 0.95 0.84 1g11A7 GLY 14 H 0.10 -0.11 0.11 -0.55 8.43 7.99 1g11A7 GLY 14 HA2 0.00 0.24 0.61 -0.51 4.01 4.35 1g11A7 GLY 14 HA3 0.01 0.08 0.39 -0.51 4.01 3.99 1g11A7 PRO 15 HA -0.14 0.11 0.69 -0.51 4.44 4.58 1g11A7 PRO 15 HB2 -0.03 0.08 -0.03 -0.04 2.28 2.26 1g11A7 PRO 15 HB3 0.40 0.02 0.03 -0.04 2.02 2.42 1g11A7 PRO 15 HG2 -0.19 0.04 -0.04 -0.04 2.03 1.81 1g11A7 PRO 15 HG3 -0.29 0.01 -0.07 -0.04 2.03 1.64 1g11A7 PRO 15 HD2 -0.06 0.18 -0.35 -0.04 3.68 3.41 1g11A7 PRO 15 HD3 0.01 -0.02 -0.09 -0.04 3.65 3.50 1g11A7 ILE 16 H -0.79 0.69 0.34 -0.55 8.25 7.94 1g11A7 ILE 16 HA -0.19 0.18 1.08 -0.75 4.18 4.49 1g11A7 ILE 16 HB -0.27 -0.14 0.08 -0.04 1.89 1.52 1g11A7 ILE 16 HG12 -0.18 0.17 -0.20 -0.04 1.49 1.23 1g11A7 ILE 16 HG13 -0.12 0.00 -0.11 -0.04 1.21 0.94 1g11A7 ILE 16 HG23 -0.14 0.03 -0.04 -0.04 0.93 0.73 1g11A7 ILE 16 HD13 -0.10 0.03 -0.39 -0.04 0.88 0.38 1g11A7 ILE 17 H -0.10 0.72 0.36 -0.55 8.25 8.68 1g11A7 ILE 17 HA -0.07 0.01 0.57 -0.75 4.18 3.94 1g11A7 ILE 17 HB 0.04 0.00 0.05 -0.04 1.89 1.94 1g11A7 ILE 17 HG12 -0.04 0.10 -0.07 -0.04 1.49 1.43 1g11A7 ILE 17 HG13 0.01 0.08 -0.14 -0.04 1.21 1.11 1g11A7 ILE 17 HG23 -0.02 0.03 -0.10 -0.04 0.93 0.79 1g11A7 ILE 17 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.77 1g11A7 ARG 18 H 0.06 0.20 -0.03 -0.55 8.46 8.13 1g11A7 ARG 18 HA 0.26 0.11 0.93 -0.75 4.34 4.88 1g11A7 ARG 18 HB2 0.06 0.14 0.09 -0.04 1.90 2.15 1g11A7 ARG 18 HB3 0.16 0.06 0.04 -0.04 1.80 2.02 1g11A7 ARG 18 HG2 0.07 0.03 -0.04 -0.04 1.67 1.69 1g11A7 ARG 18 HG3 0.06 -0.08 -0.10 -0.04 1.67 1.50 1g11A7 ARG 18 HD2 0.05 0.04 -0.02 -0.04 3.22 3.25 1g11A7 ARG 18 HD3 0.06 0.08 0.02 -0.04 3.22 3.34 1g11A7 ALA 19 H -0.04 0.68 0.34 -0.55 8.40 8.84 1g11A7 ALA 19 HA -0.00 -0.03 0.55 -0.75 4.34 4.10 1g11A7 ALA 19 HB3 -0.07 -0.03 -0.50 -0.04 1.41 0.76 1g11A7 GLY 20 H -0.01 -0.04 0.06 -0.55 8.43 7.89 1g11A7 GLY 20 HA2 -0.01 0.25 0.66 -0.51 4.01 4.39 1g11A7 GLY 20 HA3 -0.01 -0.07 0.34 -0.51 4.01 3.77 1g11A7 ASP 21 H -0.02 -0.30 0.19 -0.55 8.40 7.73 1g11A7 ASP 21 HA -0.02 0.18 0.38 -0.75 4.63 4.41 1g11A7 ASP 21 HB2 -0.02 0.26 -0.24 -0.04 2.71 2.67 1g11A7 ASP 21 HB3 -0.02 -0.04 -0.07 -0.04 2.70 2.54 1g11A7 LEU 22 H -0.02 0.15 0.18 -0.55 8.37 8.13 1g11A7 LEU 22 HA -0.02 0.29 0.98 -0.75 4.35 4.84 1g11A7 LEU 22 HB2 -0.02 0.06 0.08 -0.04 1.64 1.71 1g11A7 LEU 22 HB3 -0.02 0.01 0.16 -0.04 1.64 1.74 1g11A7 LEU 22 HG -0.02 0.06 -0.00 -0.04 1.64 1.64 1g11A7 LEU 22 HD13 -0.01 0.01 0.06 -0.04 0.93 0.95 1g11A7 LEU 22 HD23 -0.02 -0.03 -0.26 -0.04 0.89 0.54 1g11A7 VAL 23 H -0.01 -0.04 -0.02 -0.55 8.24 7.61 1g11A7 VAL 23 HA -0.01 0.17 0.53 -0.75 4.13 4.07 1g11A7 VAL 23 HB -0.01 -0.17 0.12 -0.04 2.12 2.02 1g11A7 VAL 23 HG13 -0.00 0.05 -0.06 -0.04 0.97 0.91 1g11A7 VAL 23 HG23 0.00 0.05 0.02 -0.04 0.95 0.99 1g11A7 GLU 24 H -0.01 0.11 -0.44 -0.55 8.60 7.71 1g11A7 GLU 24 HA -0.01 0.15 0.50 -0.75 4.29 4.17 1g11A7 GLU 24 HB2 -0.01 0.04 0.03 -0.04 2.09 2.11 1g11A7 GLU 24 HB3 -0.01 0.08 -0.04 -0.04 1.99 1.98 1g11A7 GLU 24 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.20 1g11A7 GLU 24 HG3 -0.01 0.05 -0.08 -0.04 2.34 2.26 1g11A7 PRO 25 HA -0.01 0.13 0.48 -0.51 4.44 4.53 1g11A7 PRO 25 HB2 -0.01 0.06 0.03 -0.04 2.28 2.32 1g11A7 PRO 25 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 1g11A7 PRO 25 HG2 -0.01 0.09 0.07 -0.04 2.03 2.14 1g11A7 PRO 25 HG3 -0.01 0.10 0.08 -0.04 2.03 2.16 1g11A7 PRO 25 HD2 -0.01 -0.07 -0.23 -0.04 3.68 3.32 1g11A7 PRO 25 HD3 -0.01 0.18 0.12 -0.04 3.65 3.89 1g11A7 VAL 26 H -0.01 0.09 -0.69 -0.55 8.24 7.08 1g11A7 VAL 26 HA -0.01 0.15 0.68 -0.75 4.13 4.20 1g11A7 VAL 26 HB -0.01 -0.02 0.21 -0.04 2.12 2.26 1g11A7 VAL 26 HG13 -0.00 -0.02 -0.16 -0.04 0.97 0.75 1g11A7 VAL 26 HG23 -0.01 -0.05 -0.05 -0.04 0.95 0.80 1g11A7 ILE 27 H -0.01 0.41 -0.21 -0.55 8.25 7.89 1g11A7 ILE 27 HA -0.01 0.04 0.41 -0.75 4.18 3.86 1g11A7 ILE 27 HB -0.01 0.09 0.18 -0.04 1.89 2.11 1g11A7 ILE 27 HG12 -0.03 0.01 -0.07 -0.04 1.49 1.35 1g11A7 ILE 27 HG13 -0.04 -0.02 -0.02 -0.04 1.21 1.09 1g11A7 ILE 27 HG23 -0.02 -0.01 0.08 -0.04 0.93 0.93 1g11A7 ILE 27 HD13 -0.04 -0.01 -0.05 -0.04 0.88 0.74 1g11A7 GLU 28 H -0.01 0.36 -0.31 -0.55 8.60 8.10 1g11A7 GLU 28 HA -0.01 0.12 0.48 -0.75 4.29 4.12 1g11A7 GLU 28 HB2 -0.01 0.31 0.16 -0.04 2.09 2.51 1g11A7 GLU 28 HB3 -0.01 0.02 -0.05 -0.04 1.99 1.91 1g11A7 GLU 28 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.33 1g11A7 GLU 28 HG3 -0.01 0.01 0.00 -0.04 2.34 2.30 1g11A7 THR 29 H -0.01 0.24 -0.42 -0.55 8.28 7.54 1g11A7 THR 29 HA -0.00 0.08 0.54 -0.75 4.39 4.25 1g11A7 THR 29 HB -0.00 0.05 0.18 -0.04 4.32 4.51 1g11A7 THR 29 HG23 -0.00 -0.02 0.05 -0.04 1.22 1.21 1g11A7 ALA 30 H -0.01 0.42 -0.39 -0.55 8.40 7.88 1g11A7 ALA 30 HA 0.01 0.02 0.54 -0.75 4.34 4.15 1g11A7 ALA 30 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 1g11A7 GLU 31 H -0.01 0.20 -0.57 -0.55 8.60 7.67 1g11A7 GLU 31 HA -0.01 0.05 0.61 -0.75 4.29 4.19 1g11A7 GLU 31 HB2 -0.02 0.11 0.20 -0.04 2.09 2.35 1g11A7 GLU 31 HB3 -0.02 -0.00 0.02 -0.04 1.99 1.95 1g11A7 GLU 31 HG2 -0.03 0.05 0.01 -0.04 2.34 2.32 1g11A7 GLU 31 HG3 -0.03 -0.05 -0.02 -0.04 2.34 2.20 1g11A7 ILE 32 H -0.01 0.30 -0.08 -0.55 8.25 7.91 1g11A7 ILE 32 HA -0.00 0.11 0.48 -0.75 4.18 4.02 1g11A7 ILE 32 HB -0.00 -0.03 0.07 -0.04 1.89 1.89 1g11A7 ILE 32 HG12 -0.00 0.04 0.23 -0.04 1.49 1.72 1g11A7 ILE 32 HG13 0.00 0.04 -0.19 -0.04 1.21 1.02 1g11A7 ILE 32 HG23 -0.01 -0.00 0.07 -0.04 0.93 0.95 1g11A7 ILE 32 HD13 -0.00 -0.03 0.01 -0.04 0.88 0.82 1g11A7 ASP 33 H 0.00 0.28 -0.31 -0.55 8.40 7.82 1g11A7 ASP 33 HA 0.01 0.00 0.30 -0.75 4.63 4.18 1g11A7 ASP 33 HB2 0.01 0.19 0.20 -0.04 2.71 3.06 1g11A7 ASP 33 HB3 0.01 0.02 -0.04 -0.04 2.70 2.65 1g11A7 ASN 34 H 0.00 0.21 -0.85 -0.55 8.53 7.34 1g11A7 ASN 34 HA 0.01 0.19 0.95 -0.75 4.76 5.16 1g11A7 ASN 34 HB2 0.01 0.07 0.09 -0.04 2.88 3.01 1g11A7 ASN 34 HB3 0.01 -0.09 -0.06 -0.04 2.79 2.62 1g11A7 ASN 34 HD21 0.02 -0.01 -0.14 -0.04 7.03 6.86 1g11A7 ASN 34 HD22 0.03 -0.01 0.12 -0.04 7.74 7.84 1g11A7 PRO 35 HA 0.00 0.16 0.49 -0.51 4.44 4.58 1g11A7 PRO 35 HB2 0.01 -0.02 0.26 -0.04 2.28 2.48 1g11A7 PRO 35 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 1g11A7 PRO 35 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 1g11A7 PRO 35 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1g11A7 PRO 35 HD2 0.02 0.04 0.14 -0.04 3.68 3.84 1g11A7 PRO 35 HD3 0.01 0.21 0.24 -0.04 3.65 4.07 1g11A7 GLY 36 H -0.00 0.88 -0.31 -0.55 8.43 8.45 1g11A7 GLY 36 HA2 -0.00 0.14 0.61 -0.51 4.01 4.24 1g11A7 GLY 36 HA3 -0.01 0.02 0.32 -0.51 4.01 3.82 1g11A7 LYS 37 H -0.00 0.37 -0.39 -0.55 8.42 7.84 1g11A7 LYS 37 HA -0.01 0.13 0.57 -0.75 4.32 4.26 1g11A7 LYS 37 HB2 -0.01 -0.00 0.16 -0.04 1.87 1.98 1g11A7 LYS 37 HB3 -0.00 0.01 0.03 -0.04 1.79 1.79 1g11A7 LYS 37 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 1g11A7 LYS 37 HG3 -0.00 -0.02 0.09 -0.04 1.46 1.48 1g11A7 LYS 37 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 1g11A7 LYS 37 HD3 -0.00 0.21 -0.00 -0.04 1.68 1.84 1g11A7 LYS 37 HE2 -0.00 0.00 0.03 -0.04 2.99 2.98 1g11A7 LYS 37 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 1g11A7 GLU 38 H -0.01 0.43 -0.62 -0.55 8.60 7.85 1g11A7 GLU 38 HA -0.02 0.06 0.32 -0.75 4.29 3.89 1g11A7 GLU 38 HB2 -0.02 -0.04 0.19 -0.04 2.09 2.17 1g11A7 GLU 38 HB3 -0.02 0.27 0.14 -0.04 1.99 2.34 1g11A7 GLU 38 HG2 -0.02 -0.10 -0.37 -0.04 2.34 1.81 1g11A7 GLU 38 HG3 -0.03 -0.05 -0.02 -0.04 2.34 2.20 1g11A7 ILE 39 H -0.02 0.31 0.22 -0.55 8.25 8.21 1g11A7 ILE 39 HA -0.03 0.13 0.94 -0.75 4.18 4.47 1g11A7 ILE 39 HB -0.02 0.06 0.09 -0.04 1.89 1.98 1g11A7 ILE 39 HG12 -0.03 -0.06 0.01 -0.04 1.49 1.36 1g11A7 ILE 39 HG13 -0.03 -0.02 0.22 -0.04 1.21 1.34 1g11A7 ILE 39 HG23 -0.04 0.05 -0.04 -0.04 0.93 0.86 1g11A7 ILE 39 HD13 -0.02 -0.01 -0.25 -0.04 0.88 0.57 1g11A7 THR 40 H -0.03 0.38 0.30 -0.55 8.28 8.38 1g11A7 THR 40 HA -0.02 0.22 0.95 -0.75 4.39 4.79 1g11A7 THR 40 HB -0.02 0.02 -0.06 -0.04 4.32 4.22 1g11A7 THR 40 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.00 1g11A7 VAL 41 H -0.02 0.29 0.17 -0.55 8.24 8.13 1g11A7 VAL 41 HA -0.03 0.10 0.79 -0.75 4.13 4.23 1g11A7 VAL 41 HB -0.02 -0.01 0.01 -0.04 2.12 2.06 1g11A7 VAL 41 HG13 -0.02 0.03 -0.07 -0.04 0.97 0.87 1g11A7 VAL 41 HG23 -0.04 0.03 -0.14 -0.04 0.95 0.77 1g11A7 GLU 42 H -0.02 0.65 -0.01 -0.55 8.60 8.66 1g11A7 GLU 42 HA -0.01 0.25 0.95 -0.75 4.29 4.73 1g11A7 GLU 42 HB2 -0.02 -0.03 -0.05 -0.04 2.09 1.95 1g11A7 GLU 42 HB3 -0.01 -0.04 0.12 -0.04 1.99 2.02 1g11A7 GLU 42 HG2 -0.01 0.07 -0.03 -0.04 2.34 2.32 1g11A7 GLU 42 HG3 -0.01 -0.01 -0.20 -0.04 2.34 2.07 1g11A7 ASP 43 H -0.01 0.27 -0.16 -0.55 8.40 7.96 1g11A7 ASP 43 HA 0.00 0.04 0.69 -0.75 4.63 4.61 1g11A7 ASP 43 HB2 -0.01 0.03 0.09 -0.04 2.71 2.78 1g11A7 ASP 43 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.68 1g11A7 ARG 44 H 0.02 0.27 0.22 -0.55 8.46 8.41 1g11A7 ARG 44 HA 0.01 0.17 0.61 -0.75 4.34 4.38 1g11A7 ARG 44 HB2 0.04 0.07 0.06 -0.04 1.90 2.03 1g11A7 ARG 44 HB3 0.06 -0.23 0.20 -0.04 1.80 1.79 1g11A7 ARG 44 HG2 0.05 -0.03 -0.01 -0.04 1.67 1.64 1g11A7 ARG 44 HG3 0.01 0.02 -0.12 -0.04 1.67 1.55 1g11A7 ARG 44 HD2 0.02 0.01 -0.03 -0.04 3.22 3.17 1g11A7 ARG 44 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 1g11A7 ARG 45 H -0.01 0.14 0.09 -0.55 8.46 8.13 1g11A7 ARG 45 HA -0.03 0.04 0.23 -0.75 4.34 3.83 1g11A7 ARG 45 HB2 -0.03 -0.03 -0.37 -0.04 1.90 1.43 1g11A7 ARG 45 HB3 -0.05 -0.00 -0.06 -0.04 1.80 1.64 1g11A7 ARG 45 HG2 -0.03 -0.07 0.07 -0.04 1.67 1.60 1g11A7 ARG 45 HG3 -0.02 0.05 0.17 -0.04 1.67 1.83 1g11A7 ARG 45 HD2 -0.02 -0.02 0.06 -0.04 3.22 3.20 1g11A7 ARG 45 HD3 -0.02 -0.07 0.03 -0.04 3.22 3.12 1g11A7 ALA 46 H -0.10 0.11 0.10 -0.55 8.40 7.96 1g11A7 ALA 46 HA -0.26 0.21 0.61 -0.75 4.34 4.16 1g11A7 ALA 46 HB3 -0.51 0.02 0.09 -0.04 1.41 0.97 1g11A7 TYR 47 H -0.03 -0.05 0.09 -0.55 8.29 7.75 1g11A7 TYR 47 HA -0.02 0.02 0.91 -0.75 4.56 4.72 1g11A7 TYR 47 HB2 -0.03 -0.06 -0.01 -0.04 3.06 2.92 1g11A7 TYR 47 HB3 -0.03 0.27 0.13 -0.04 2.98 3.30 1g11A7 TYR 47 HD2 -0.02 -0.02 0.01 -0.04 7.15 7.08 1g11A7 TYR 47 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.81 1g11A7 VAL 48 H 0.10 0.61 -0.15 -0.55 8.24 8.25 1g11A7 VAL 48 HA 0.02 0.08 0.88 -0.75 4.13 4.35 1g11A7 VAL 48 HB 0.01 0.08 -0.16 -0.04 2.12 2.01 1g11A7 VAL 48 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.74 1g11A7 VAL 48 HG23 0.01 -0.06 -0.47 -0.04 0.95 0.39 1g11A7 ARG 49 H -0.01 0.33 0.03 -0.55 8.46 8.25 1g11A7 ARG 49 HA -0.07 0.26 1.12 -0.75 4.34 4.90 1g11A7 ARG 49 HB2 -0.04 0.00 -0.03 -0.04 1.90 1.79 1g11A7 ARG 49 HB3 -0.02 0.11 0.12 -0.04 1.80 1.96 1g11A7 ARG 49 HG2 -0.04 -0.12 -0.36 -0.04 1.67 1.11 1g11A7 ARG 49 HG3 -0.06 0.05 -0.02 -0.04 1.67 1.59 1g11A7 ARG 49 HD2 -0.05 0.02 -0.08 -0.04 3.22 3.06 1g11A7 ARG 49 HD3 -0.03 -0.01 -0.07 -0.04 3.22 3.07 1g11A7 ILE 50 H -0.08 0.44 0.15 -0.55 8.25 8.21 1g11A7 ILE 50 HA -0.05 0.08 0.81 -0.75 4.18 4.27 1g11A7 ILE 50 HB -0.11 0.08 -0.00 -0.04 1.89 1.82 1g11A7 ILE 50 HG12 -0.06 0.03 0.02 -0.04 1.49 1.44 1g11A7 ILE 50 HG13 -0.06 -0.08 -0.85 -0.04 1.21 0.18 1g11A7 ILE 50 HG23 -0.09 0.04 -0.05 -0.04 0.93 0.78 1g11A7 ILE 50 HD13 -0.09 -0.01 -0.13 -0.04 0.88 0.61 1g11A7 ALA 51 H -0.04 0.59 0.19 -0.55 8.40 8.59 1g11A7 ALA 51 HA -0.02 0.16 0.81 -0.75 4.34 4.54 1g11A7 ALA 51 HB3 -0.02 -0.00 -0.08 -0.04 1.41 1.27 1g11A7 ALA 52 H 0.00 0.39 -0.03 -0.55 8.40 8.22 1g11A7 ALA 52 HA -0.03 0.23 0.97 -0.75 4.34 4.76 1g11A7 ALA 52 HB3 -0.01 -0.00 -0.15 -0.04 1.41 1.21 1g11A7 GLU 53 H -0.05 0.34 0.08 -0.55 8.60 8.42 1g11A7 GLU 53 HA -0.10 0.08 0.80 -0.75 4.29 4.32 1g11A7 GLU 53 HB2 -0.06 0.04 0.18 -0.04 2.09 2.20 1g11A7 GLU 53 HB3 -0.12 0.05 0.30 -0.04 1.99 2.18 1g11A7 GLU 53 HG2 -0.07 0.14 0.14 -0.04 2.34 2.52 1g11A7 GLU 53 HG3 -0.03 -0.07 0.04 -0.04 2.34 2.24 1g11A7 GLY 54 H -0.11 0.24 -0.62 -0.55 8.43 7.39 1g11A7 GLY 54 HA2 -0.78 0.05 0.30 -0.51 4.01 3.08 1g11A7 GLY 54 HA3 -0.19 0.14 0.47 -0.51 4.01 3.92 1g11A7 GLU 55 H 0.02 0.39 0.12 -0.55 8.60 8.58 1g11A7 GLU 55 HA 0.18 -0.01 0.33 -0.75 4.29 4.04 1g11A7 GLU 55 HB2 0.21 0.31 0.40 -0.04 2.09 2.96 1g11A7 GLU 55 HB3 0.29 -0.10 0.14 -0.04 1.99 2.28 1g11A7 GLU 55 HG2 0.12 -0.09 -0.18 -0.04 2.34 2.15 1g11A7 GLU 55 HG3 0.09 0.04 -0.20 -0.04 2.34 2.23 1g11A7 LEU 56 H 0.19 0.87 0.41 -0.55 8.37 9.28 1g11A7 LEU 56 HA 0.07 0.19 0.61 -0.75 4.35 4.46 1g11A7 LEU 56 HB2 0.08 -0.09 -0.06 -0.04 1.64 1.53 1g11A7 LEU 56 HB3 0.04 -0.04 0.09 -0.04 1.64 1.70 1g11A7 LEU 56 HG 0.03 -0.05 -0.67 -0.04 1.64 0.91 1g11A7 LEU 56 HD13 -0.07 -0.01 -0.12 -0.04 0.93 0.69 1g11A7 LEU 56 HD23 0.01 0.05 0.07 -0.04 0.89 0.98 1g11A7 ILE 57 H 0.08 0.26 0.07 -0.55 8.25 8.11 1g11A7 ILE 57 HA 0.13 0.01 0.77 -0.75 4.18 4.33 1g11A7 ILE 57 HB 0.07 0.05 -0.31 -0.04 1.89 1.67 1g11A7 ILE 57 HG12 0.07 0.03 0.06 -0.04 1.49 1.60 1g11A7 ILE 57 HG13 0.05 0.00 -0.05 -0.04 1.21 1.16 1g11A7 ILE 57 HG23 0.05 0.00 0.03 -0.04 0.93 0.96 1g11A7 ILE 57 HD13 0.06 -0.03 -0.27 -0.04 0.88 0.60 1g11A7 LEU 58 H 0.15 0.69 0.39 -0.55 8.37 9.06 1g11A7 LEU 58 HA 0.06 0.19 1.00 -0.75 4.35 4.84 1g11A7 LEU 58 HB2 0.15 0.12 0.17 -0.04 1.64 2.05 1g11A7 LEU 58 HB3 0.08 -0.11 0.08 -0.04 1.64 1.64 1g11A7 LEU 58 HG 0.10 -0.16 -0.14 -0.04 1.64 1.41 1g11A7 LEU 58 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 1g11A7 LEU 58 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 1g11A7 THR 59 H 0.04 0.20 0.21 -0.55 8.28 8.18 1g11A7 THR 59 HA 0.05 0.13 0.90 -0.75 4.39 4.71 1g11A7 THR 59 HB 0.03 0.03 0.18 -0.04 4.32 4.52 1g11A7 THR 59 HG23 0.04 0.06 -0.33 -0.04 1.22 0.95 1g11A7 ARG 60 H 0.04 0.12 0.06 -0.55 8.46 8.14 1g11A7 ARG 60 HA 0.03 0.22 0.72 -0.75 4.34 4.55 1g11A7 ARG 60 HB2 0.03 0.06 0.17 -0.04 1.90 2.11 1g11A7 ARG 60 HB3 0.02 -0.09 0.25 -0.04 1.80 1.94 1g11A7 ARG 60 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 1g11A7 ARG 60 HG3 0.02 0.10 0.08 -0.04 1.67 1.83 1g11A7 ARG 60 HD2 0.01 0.11 0.01 -0.04 3.22 3.31 1g11A7 ARG 60 HD3 0.01 -0.11 0.07 -0.04 3.22 3.15 1g11A7 LYS 61 H 0.04 0.48 -0.70 -0.55 8.42 7.69 1g11A7 LYS 61 HA 0.06 0.05 0.25 -0.75 4.32 3.93 1g11A7 LYS 61 HB2 0.07 0.01 -0.06 -0.04 1.87 1.84 1g11A7 LYS 61 HB3 0.05 0.06 -0.14 -0.04 1.79 1.71 1g11A7 LYS 61 HG2 0.04 -0.04 -0.33 -0.04 1.46 1.10 1g11A7 LYS 61 HG3 0.04 0.02 -0.02 -0.04 1.46 1.45 1g11A7 LYS 61 HD2 0.03 0.16 0.18 -0.04 1.69 2.03 1g11A7 LYS 61 HD3 0.03 -0.25 0.14 -0.04 1.68 1.56 1g11A7 LYS 61 HE2 0.02 -0.08 0.05 -0.04 2.99 2.94 1g11A7 LYS 61 HE3 0.03 -0.04 0.07 -0.04 2.99 3.01 1g11A7 THR 62 H 0.03 0.11 -0.38 -0.55 8.28 7.49 1g11A7 THR 62 HA 0.03 0.15 0.44 -0.75 4.39 4.25 1g11A7 THR 62 HB 0.02 -0.01 0.10 -0.04 4.32 4.39 1g11A7 THR 62 HG23 0.01 0.01 -0.14 -0.04 1.22 1.06 1g11A7 LEU 63 H 0.01 0.13 -0.12 -0.55 8.37 7.84 1g11A7 LEU 63 HA -0.01 0.08 0.41 -0.75 4.35 4.08 1g11A7 LEU 63 HB2 -0.00 0.03 0.09 -0.04 1.64 1.72 1g11A7 LEU 63 HB3 0.01 0.02 0.18 -0.04 1.64 1.81 1g11A7 LEU 63 HG -0.01 -0.03 -0.20 -0.04 1.64 1.36 1g11A7 LEU 63 HD13 -0.00 0.02 0.00 -0.04 0.93 0.91 1g11A7 LEU 63 HD23 0.01 0.02 -0.13 -0.04 0.89 0.75 1g11A7 GLU 64 H 0.02 0.45 -0.17 -0.55 8.60 8.36 1g11A7 GLU 64 HA -0.02 0.03 0.31 -0.75 4.29 3.86 1g11A7 GLU 64 HB2 0.06 0.02 0.00 -0.04 2.09 2.12 1g11A7 GLU 64 HB3 0.09 0.07 -0.16 -0.04 1.99 1.94 1g11A7 GLU 64 HG2 0.03 -0.04 -0.05 -0.04 2.34 2.23 1g11A7 GLU 64 HG3 0.06 -0.03 -0.09 -0.04 2.34 2.24 1g11A7 GLU 65 H 0.02 0.36 -0.47 -0.55 8.60 7.96 1g11A7 GLU 65 HA -0.07 0.07 0.30 -0.75 4.29 3.84 1g11A7 GLU 65 HB2 0.05 0.03 0.24 -0.04 2.09 2.37 1g11A7 GLU 65 HB3 0.07 -0.05 -0.06 -0.04 1.99 1.91 1g11A7 GLU 65 HG2 0.32 -0.06 -0.06 -0.04 2.34 2.50 1g11A7 GLU 65 HG3 0.13 0.04 -0.03 -0.04 2.34 2.44 1g11A7 GLN 66 H -0.04 0.59 -0.18 -0.55 8.47 8.29 1g11A7 GLN 66 HA -0.06 0.01 0.40 -0.75 4.36 3.95 1g11A7 GLN 66 HB2 -0.03 0.08 0.20 -0.04 2.15 2.36 1g11A7 GLN 66 HB3 -0.04 -0.03 -0.05 -0.04 2.02 1.86 1g11A7 GLN 66 HG2 -0.02 -0.03 0.03 -0.04 2.40 2.35 1g11A7 GLN 66 HG3 -0.01 0.02 -0.00 -0.04 2.39 2.35 1g11A7 GLN 66 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 1g11A7 GLN 66 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1g11A7 LEU 67 H -0.09 0.59 -0.14 -0.55 8.37 8.18 1g11A7 LEU 67 HA -0.08 -0.05 0.28 -0.75 4.35 3.75 1g11A7 LEU 67 HB2 -0.12 0.21 0.02 -0.04 1.64 1.71 1g11A7 LEU 67 HB3 -0.08 -0.10 -0.02 -0.04 1.64 1.40 1g11A7 LEU 67 HG -0.05 0.28 0.03 -0.04 1.64 1.86 1g11A7 LEU 67 HD13 -0.02 -0.04 -0.14 -0.04 0.93 0.68 1g11A7 LEU 67 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 1g11A7 GLY 68 H -0.34 0.23 -1.23 -0.55 8.43 6.53 1g11A7 GLY 68 HA2 -0.19 0.06 0.51 -0.51 4.01 3.89 1g11A7 GLY 68 HA3 -0.41 -0.08 0.20 -0.51 4.01 3.21 1g11A7 ARG 69 H -0.14 0.24 0.10 -0.55 8.46 8.11 1g11A7 ARG 69 HA -0.05 0.15 0.41 -0.75 4.34 4.10 1g11A7 ARG 69 HB2 -0.01 -0.01 0.11 -0.04 1.90 1.95 1g11A7 ARG 69 HB3 0.02 -0.08 0.04 -0.04 1.80 1.74 1g11A7 ARG 69 HG2 -0.03 -0.03 -0.09 -0.04 1.67 1.48 1g11A7 ARG 69 HG3 -0.06 0.20 0.24 -0.04 1.67 2.01 1g11A7 ARG 69 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.17 1g11A7 ARG 69 HD3 -0.00 -0.06 -0.00 -0.04 3.22 3.11 1g11A7 PRO 70 HA 0.09 0.09 0.51 -0.51 4.44 4.62 1g11A7 PRO 70 HB2 0.04 0.00 0.20 -0.04 2.28 2.49 1g11A7 PRO 70 HB3 0.03 -0.01 0.09 -0.04 2.02 2.10 1g11A7 PRO 70 HG2 0.00 0.04 0.03 -0.04 2.03 2.06 1g11A7 PRO 70 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 1g11A7 PRO 70 HD2 -0.08 -0.01 -0.25 -0.04 3.68 3.30 1g11A7 PRO 70 HD3 -0.03 0.05 0.12 -0.04 3.65 3.75 1g11A7 PHE 71 H 0.42 0.76 0.09 -0.55 8.34 9.06 1g11A7 PHE 71 HA 0.01 0.02 0.51 -0.75 4.62 4.40 1g11A7 PHE 71 HB2 0.01 -0.19 0.16 -0.04 3.15 3.09 1g11A7 PHE 71 HB3 0.01 0.08 -0.46 -0.04 3.06 2.64 1g11A7 PHE 71 HD2 0.01 -0.06 -0.06 -0.04 7.28 7.13 1g11A7 PHE 71 HE2 0.02 -0.12 -0.10 -0.04 7.38 7.14 1g11A7 PHE 71 HZ 0.02 -0.13 -0.19 -0.04 7.32 6.98 1g11A7 ASN 72 H -0.45 0.09 0.19 -0.55 8.53 7.81 1g11A7 ASN 72 HA -0.52 0.32 0.82 -0.75 4.76 4.63 1g11A7 ASN 72 HB2 -0.20 -0.31 0.19 -0.04 2.88 2.51 1g11A7 ASN 72 HB3 -0.17 0.13 0.17 -0.04 2.79 2.88 1g11A7 ASN 72 HD21 -0.02 0.05 -0.11 -0.04 7.03 6.90 1g11A7 ASN 72 HD22 -0.05 0.07 -0.09 -0.04 7.74 7.62 1g11A7 MET 73 H -0.25 0.23 0.18 -0.55 8.47 8.08 1g11A7 MET 73 HA -0.26 0.19 0.58 -0.75 4.52 4.27 1g11A7 MET 73 HB2 -0.08 0.03 0.12 -0.04 2.15 2.18 1g11A7 MET 73 HB3 -0.13 0.08 0.11 -0.04 2.03 2.05 1g11A7 MET 73 HG2 -0.11 -0.01 0.10 -0.04 2.63 2.57 1g11A7 MET 73 HG3 -0.09 0.01 -0.20 -0.04 2.56 2.24 1g11A7 MET 73 HE3 -0.04 0.00 -0.03 -0.04 2.10 1.99 1g11A7 GLN 74 H -0.17 0.06 -0.23 -0.55 8.47 7.59 1g11A7 GLN 74 HA -0.05 0.13 0.40 -0.75 4.36 4.09 1g11A7 GLN 74 HB2 -0.07 -0.03 0.08 -0.04 2.15 2.09 1g11A7 GLN 74 HB3 -0.03 0.07 -0.07 -0.04 2.02 1.94 1g11A7 GLN 74 HG2 -0.03 0.01 0.04 -0.04 2.40 2.38 1g11A7 GLN 74 HG3 -0.03 0.03 -0.00 -0.04 2.39 2.35 1g11A7 GLN 74 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 1g11A7 GLN 74 HE22 0.01 0.05 -0.05 -0.04 7.69 7.65 1g11A7 GLU 75 H -0.09 0.15 -0.28 -0.55 8.60 7.83 1g11A7 GLU 75 HA 0.06 0.12 0.38 -0.75 4.29 4.10 1g11A7 GLU 75 HB2 0.35 0.12 -0.04 -0.04 2.09 2.48 1g11A7 GLU 75 HB3 0.18 0.05 0.05 -0.04 1.99 2.23 1g11A7 GLU 75 HG2 0.04 -0.13 0.02 -0.04 2.34 2.22 1g11A7 GLU 75 HG3 0.08 -0.06 0.13 -0.04 2.34 2.45 1g11A7 LEU 76 H -0.00 0.12 -0.52 -0.55 8.37 7.42 1g11A7 LEU 76 HA 0.12 0.10 0.39 -0.75 4.35 4.20 1g11A7 LEU 76 HB2 -0.00 0.11 0.18 -0.04 1.64 1.89 1g11A7 LEU 76 HB3 0.04 0.01 -0.04 -0.04 1.64 1.61 1g11A7 LEU 76 HG 0.13 0.00 -0.02 -0.04 1.64 1.70 1g11A7 LEU 76 HD13 0.29 0.01 -0.08 -0.04 0.93 1.12 1g11A7 LEU 76 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 1g11A7 GLU 77 H 0.01 0.33 -0.11 -0.55 8.60 8.29 1g11A7 GLU 77 HA 0.04 0.07 0.33 -0.75 4.29 3.98 1g11A7 GLU 77 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.04 1g11A7 GLU 77 HB3 -0.00 0.04 0.07 -0.04 1.99 2.06 1g11A7 GLU 77 HG2 0.01 0.02 -0.12 -0.04 2.34 2.21 1g11A7 GLU 77 HG3 0.02 0.01 0.10 -0.04 2.34 2.43 1g11A7 ILE 78 H 0.05 0.03 -0.90 -0.55 8.25 6.88 1g11A7 ILE 78 HA 0.05 0.11 0.69 -0.75 4.18 4.27 1g11A7 ILE 78 HB 0.04 0.11 0.17 -0.04 1.89 2.17 1g11A7 ILE 78 HG12 0.02 -0.01 -0.07 -0.04 1.49 1.40 1g11A7 ILE 78 HG13 0.03 -0.08 -0.05 -0.04 1.21 1.07 1g11A7 ILE 78 HG23 0.05 0.01 -0.12 -0.04 0.93 0.83 1g11A7 ILE 78 HD13 0.03 -0.00 0.06 -0.04 0.88 0.93 1g11A7 ASN 79 H 0.09 0.51 -0.12 -0.55 8.53 8.45 1g11A7 ASN 79 HA 0.07 0.06 0.64 -0.75 4.76 4.78 1g11A7 ASN 79 HB2 0.11 0.02 0.27 -0.04 2.88 3.24 1g11A7 ASN 79 HB3 0.08 -0.13 0.14 -0.04 2.79 2.84 1g11A7 ASN 79 HD21 0.13 -0.07 -0.10 -0.04 7.03 6.94 1g11A7 ASN 79 HD22 0.14 -0.08 -0.11 -0.04 7.74 7.65 1g11A7 LEU 80 H 0.08 0.59 -0.09 -0.55 8.37 8.41 1g11A7 LEU 80 HA 0.10 0.08 0.82 -0.75 4.35 4.60 1g11A7 LEU 80 HB2 0.33 -0.06 -0.01 -0.04 1.64 1.85 1g11A7 LEU 80 HB3 0.35 0.04 -0.08 -0.04 1.64 1.90 1g11A7 LEU 80 HG 0.12 -0.09 -0.75 -0.04 1.64 0.87 1g11A7 LEU 80 HD13 0.08 0.01 -0.15 -0.04 0.93 0.83 1g11A7 LEU 80 HD23 0.13 -0.08 -0.03 -0.04 0.89 0.87 1g11A7 ALA 81 H -0.14 0.46 0.37 -0.55 8.40 8.54 1g11A7 ALA 81 HA -0.03 0.19 0.84 -0.75 4.34 4.59 1g11A7 ALA 81 HB3 -0.11 -0.10 -0.41 -0.04 1.41 0.76 1g11A7 SER 82 H -0.41 0.81 0.40 -0.55 8.46 8.72 1g11A7 SER 82 HA -0.00 0.14 0.52 -0.75 4.49 4.40 1g11A7 SER 82 HB2 -0.13 -0.06 -0.31 -0.04 3.95 3.41 1g11A7 SER 82 HB3 -0.11 -0.00 0.02 -0.04 3.93 3.80 1g11A7 PHE 83 H 0.07 0.33 0.23 -0.55 8.34 8.42 1g11A7 PHE 83 HA 0.02 0.15 0.66 -0.75 4.62 4.70 1g11A7 PHE 83 HB2 -0.01 0.03 -0.09 -0.04 3.15 3.04 1g11A7 PHE 83 HB3 -0.02 0.02 -0.15 -0.04 3.06 2.87 1g11A7 PHE 83 HD2 0.07 -0.10 -0.17 -0.04 7.28 7.03 1g11A7 PHE 83 HE2 0.18 -0.04 -0.03 -0.04 7.38 7.45 1g11A7 PHE 83 HZ 0.11 0.04 -0.02 -0.04 7.32 7.41 1g11A7 ALA 84 H 0.15 -0.10 0.09 -0.55 8.40 8.00 1g11A7 ALA 84 HA 0.12 0.21 0.89 -0.75 4.34 4.80 1g11A7 ALA 84 HB3 0.10 -0.06 0.15 -0.04 1.41 1.55 1g11A7 GLY 85 H 0.08 -0.25 0.18 -0.55 8.43 7.90 1g11A7 GLY 85 HA2 -0.23 0.14 0.57 -0.51 4.01 3.97 1g11A7 GLY 85 HA3 -0.07 0.05 0.50 -0.51 4.01 3.98 1g11A7 GLN 86 H -0.55 0.42 0.26 -0.55 8.47 8.06 1g11A7 GLN 86 HA -0.36 0.21 0.84 -0.75 4.36 4.30 1g11A7 GLN 86 HB2 -0.65 -0.02 -0.06 -0.04 2.15 1.37 1g11A7 GLN 86 HB3 -0.35 0.10 0.04 -0.04 2.02 1.77 1g11A7 GLN 86 HG2 -0.31 0.22 -0.02 -0.04 2.40 2.26 1g11A7 GLN 86 HG3 -0.18 -0.05 -0.10 -0.04 2.39 2.02 1g11A7 GLN 86 HE21 -0.05 -0.00 0.00 -0.04 6.97 6.87 1g11A7 GLN 86 HE22 -0.05 -0.01 0.02 -0.04 7.69 7.61 1g11A7 ILE 87 H -0.38 0.20 0.18 -0.55 8.25 7.71 1g11A7 ILE 87 HA -0.62 0.19 1.06 -0.75 4.18 4.06 1g11A7 ILE 87 HB -1.09 -0.00 0.05 -0.04 1.89 0.81 1g11A7 ILE 87 HG12 -0.47 -0.00 -0.02 -0.04 1.49 0.96 1g11A7 ILE 87 HG13 -0.35 0.01 -0.30 -0.04 1.21 0.53 1g11A7 ILE 87 HG23 -0.58 0.02 -0.23 -0.04 0.93 0.10 1g11A7 ILE 87 HD13 -0.37 0.01 -0.10 -0.04 0.88 0.38 1g11A7 GLN 88 H -0.40 0.48 0.23 -0.55 8.47 8.23 1g11A7 GLN 88 HA -0.11 0.09 0.68 -0.75 4.36 4.27 1g11A7 GLN 88 HB2 0.03 0.00 -0.08 -0.04 2.15 2.06 1g11A7 GLN 88 HB3 -0.01 -0.00 -0.07 -0.04 2.02 1.90 1g11A7 GLN 88 HG2 0.01 0.09 0.20 -0.04 2.40 2.66 1g11A7 GLN 88 HG3 0.21 -0.01 -0.34 -0.04 2.39 2.21 1g11A7 GLN 88 HE21 0.05 0.03 -0.02 -0.04 6.97 6.99 1g11A7 GLN 88 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.56 1g11A7 ALA 89 H -0.09 0.18 0.14 -0.55 8.40 8.09 1g11A7 ALA 89 HA -0.05 0.08 0.89 -0.75 4.34 4.51 1g11A7 ALA 89 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 1g11A7 ASP 90 H -0.01 0.18 -0.04 -0.55 8.40 7.99 1g11A7 ASP 90 HA -0.01 0.29 0.86 -0.75 4.63 5.01 1g11A7 ASP 90 HB2 0.01 0.04 -0.08 -0.04 2.71 2.64 1g11A7 ASP 90 HB3 0.01 -0.11 -0.05 -0.04 2.70 2.51 1g11A7 GLU 91 H 0.00 0.15 0.10 -0.55 8.60 8.30 1g11A7 GLU 91 HA -0.00 0.08 0.34 -0.75 4.29 3.96 1g11A7 GLU 91 HB2 0.00 0.06 0.01 -0.04 2.09 2.12 1g11A7 GLU 91 HB3 0.00 0.03 0.13 -0.04 1.99 2.11 1g11A7 GLU 91 HG2 0.01 -0.15 0.06 -0.04 2.34 2.21 1g11A7 GLU 91 HG3 0.01 0.04 -0.02 -0.04 2.34 2.32 1g11A7 ASP 92 H 0.01 -0.01 -0.36 -0.55 8.40 7.50 1g11A7 ASP 92 HA 0.02 0.25 0.69 -0.75 4.63 4.83 1g11A7 ASP 92 HB2 0.02 -0.03 -0.19 -0.04 2.71 2.47 1g11A7 ASP 92 HB3 0.02 -0.04 0.20 -0.04 2.70 2.84 1g11A7 GLN 93 H 0.02 0.39 -0.01 -0.55 8.47 8.32 1g11A7 GLN 93 HA 0.04 0.07 0.59 -0.75 4.36 4.31 1g11A7 GLN 93 HB2 0.04 0.19 0.37 -0.04 2.15 2.71 1g11A7 GLN 93 HB3 0.03 -0.03 -0.24 -0.04 2.02 1.73 1g11A7 GLN 93 HG2 0.02 -0.26 -0.18 -0.04 2.40 1.93 1g11A7 GLN 93 HG3 0.04 0.05 -0.07 -0.04 2.39 2.37 1g11A7 GLN 93 HE21 0.03 0.03 -0.10 -0.04 6.97 6.88 1g11A7 GLN 93 HE22 0.02 0.03 -0.07 -0.04 7.69 7.63 1g11A7 ILE 94 H 0.06 0.84 0.29 -0.55 8.25 8.90 1g11A7 ILE 94 HA -0.02 0.12 0.72 -0.75 4.18 4.25 1g11A7 ILE 94 HB 0.03 0.15 -0.07 -0.04 1.89 1.96 1g11A7 ILE 94 HG12 0.04 -0.02 -0.36 -0.04 1.49 1.12 1g11A7 ILE 94 HG13 -0.18 -0.01 -0.11 -0.04 1.21 0.87 1g11A7 ILE 94 HG23 0.15 -0.03 -0.13 -0.04 0.93 0.88 1g11A7 ILE 94 HD13 0.22 0.00 -0.12 -0.04 0.88 0.94 1g11A7 ARG 95 H -0.05 0.95 0.40 -0.55 8.46 9.20 1g11A7 ARG 95 HA 0.23 -0.01 1.08 -0.75 4.34 4.88 1g11A7 ARG 95 HB2 0.12 0.32 0.28 -0.04 1.90 2.57 1g11A7 ARG 95 HB3 0.07 -0.09 0.06 -0.04 1.80 1.80 1g11A7 ARG 95 HG2 0.01 -0.04 0.10 -0.04 1.67 1.70 1g11A7 ARG 95 HG3 0.08 0.03 -0.10 -0.04 1.67 1.63 1g11A7 ARG 95 HD2 0.03 -0.06 -0.06 -0.04 3.22 3.09 1g11A7 ARG 95 HD3 0.00 0.15 -0.09 -0.04 3.22 3.24 1g11A7 PHE 96 H 0.36 0.25 0.11 -0.55 8.34 8.51 1g11A7 PHE 96 HA -0.03 0.24 1.09 -0.75 4.62 5.16 1g11A7 PHE 96 HB2 0.04 -0.08 0.00 -0.04 3.15 3.06 1g11A7 PHE 96 HB3 -0.00 0.05 0.02 -0.04 3.06 3.09 1g11A7 PHE 96 HD2 0.03 -0.06 -0.23 -0.04 7.28 6.98 1g11A7 PHE 96 HE2 0.15 0.02 -0.17 -0.04 7.38 7.33 1g11A7 PHE 96 HZ 0.10 0.05 -0.13 -0.04 7.32 7.30 1g11A7 TYR 97 H -0.16 0.56 0.33 -0.55 8.29 8.46 1g11A7 TYR 97 HA 0.19 0.12 0.89 -0.75 4.56 5.01 1g11A7 TYR 97 HB2 0.12 -0.02 0.12 -0.04 3.06 3.23 1g11A7 TYR 97 HB3 0.07 0.03 -0.31 -0.04 2.98 2.73 1g11A7 TYR 97 HD2 -0.00 -0.11 -0.56 -0.04 7.15 6.44 1g11A7 TYR 97 HE2 -0.06 -0.01 -0.41 -0.04 6.85 6.34 1g11A7 PHE 98 H 0.72 0.22 0.29 -0.55 8.34 9.01 1g11A7 PHE 98 HA 0.11 0.07 0.88 -0.75 4.62 4.93 1g11A7 PHE 98 HB2 0.10 -0.19 -0.09 -0.04 3.15 2.93 1g11A7 PHE 98 HB3 0.11 0.16 0.05 -0.04 3.06 3.33 1g11A7 PHE 98 HD2 0.11 -0.13 -0.23 -0.04 7.28 6.99 1g11A7 PHE 98 HE2 0.05 0.16 -0.25 -0.04 7.38 7.31 1g11A7 PHE 98 HZ 0.04 0.03 -0.07 -0.04 7.32 7.29 1g11A7 ASP 99 H 0.20 -0.04 0.11 -0.55 8.40 8.12 1g11A7 ASP 99 HA -0.73 0.08 0.65 -0.75 4.63 3.87 1g11A7 ASP 99 HB2 -0.08 -0.13 0.17 -0.04 2.71 2.63 1g11A7 ASP 99 HB3 -0.20 0.15 0.06 -0.04 2.70 2.67 1g11A7 LYS 100 H -0.10 0.58 0.44 -0.55 8.42 8.79 1g11A7 LYS 100 HA 0.22 -0.04 0.28 -0.75 4.32 4.03 1g11A7 LYS 100 HB2 0.05 -0.17 0.23 -0.04 1.87 1.94 1g11A7 LYS 100 HB3 0.14 -0.18 0.26 -0.04 1.79 1.97 1g11A7 LYS 100 HG2 -0.03 0.00 -0.03 -0.04 1.46 1.37 1g11A7 LYS 100 HG3 -0.07 0.03 0.08 -0.04 1.46 1.46 1g11A7 LYS 100 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 1g11A7 LYS 100 HD3 -0.02 -0.28 0.01 -0.04 1.68 1.35 1g11A7 LYS 100 HE2 -0.06 0.03 -0.03 -0.04 2.99 2.89 1g11A7 LYS 100 HE3 -0.04 0.08 -0.07 -0.04 2.99 2.93 1g11A7 THR 101 H 0.01 -0.00 0.13 -0.55 8.28 7.87 1g11A7 THR 101 HA -0.10 -0.00 0.33 -0.75 4.39 3.86 1g11A7 THR 101 HB -0.01 -0.02 0.15 -0.04 4.32 4.40 1g11A7 THR 101 HG23 -0.03 0.01 -0.13 -0.04 1.22 1.04 1g11A7 MET 102 H -0.08 0.02 0.06 -0.55 8.47 7.93 1g11A7 MET 102 HA -0.07 0.30 0.78 -0.75 4.52 4.78 1g11A7 MET 102 HB2 -0.06 0.00 0.05 -0.04 2.15 2.10 1g11A7 MET 102 HB3 -0.12 0.14 -0.10 -0.04 2.03 1.91 1g11A7 MET 102 HG2 -0.11 -0.02 0.03 -0.04 2.63 2.50 1g11A7 MET 102 HG3 -0.06 -0.02 0.06 -0.04 2.56 2.50 1g11A7 MET 102 HE3 -0.04 -0.00 0.01 -0.04 2.10 2.03