============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 15 1.000 2.120 35.402 0.236 -99.200 -91.000 HIS 16 0.900 0.910 30.828 -2.218 -99.200 -91.000 TYR 18 0.840 -7.178 37.252 0.888 -99.200 -91.000 PHE 26 1.000 4.791 32.224 -7.177 -99.200 -91.000 PHE 44 1.000 -1.307 44.689 12.682 -99.200 -91.000 PHE 54 1.000 -5.433 48.649 4.660 -99.200 -91.000 PHE 71 1.000 4.845 32.023 3.072 -99.200 -91.000 TYR 74 0.840 1.399 35.667 5.218 -99.200 -91.000 PHE 77 1.000 1.163 41.858 9.383 -99.200 -91.000 PHE 88 1.000 -2.221 42.674 26.010 -99.200 -91.000 PHE 89 1.000 -0.934 31.506 26.800 -99.200 -91.000 PHE 92 1.000 -1.443 39.571 34.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q91A1 ALA 2 HA 0.01 -0.07 0.18 -0.75 4.34 3.71 2q91A1 ALA 2 HB3 0.01 -0.01 0.00 -0.04 1.41 1.37 2q91A1 CYS 3 H 0.01 0.12 -0.00 -0.55 8.50 8.08 2q91A1 CYS 3 HA 0.01 0.28 0.87 -0.75 4.58 4.99 2q91A1 CYS 3 HB2 0.01 -0.01 0.22 -0.04 2.97 3.14 2q91A1 CYS 3 HB3 0.01 -0.16 0.17 -0.04 2.97 2.94 2q91A1 PRO 4 HA 0.02 0.07 0.38 -0.51 4.44 4.40 2q91A1 PRO 4 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 2q91A1 PRO 4 HB3 0.02 0.07 0.07 -0.04 2.02 2.14 2q91A1 PRO 4 HG2 0.02 0.10 0.03 -0.04 2.03 2.14 2q91A1 PRO 4 HG3 0.02 0.08 0.01 -0.04 2.03 2.09 2q91A1 PRO 4 HD2 0.01 0.15 0.11 -0.04 3.68 3.91 2q91A1 PRO 4 HD3 0.01 0.24 -0.46 -0.04 3.65 3.40 2q91A1 LEU 5 H 0.01 0.16 -0.28 -0.55 8.37 7.72 2q91A1 LEU 5 HA 0.01 0.12 0.41 -0.75 4.35 4.14 2q91A1 LEU 5 HB2 0.01 0.05 0.07 -0.04 1.64 1.73 2q91A1 LEU 5 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 2q91A1 LEU 5 HG 0.01 -0.02 -0.09 -0.04 1.64 1.50 2q91A1 LEU 5 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 2q91A1 LEU 5 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.85 2q91A1 GLU 6 H 0.02 0.19 -0.13 -0.55 8.60 8.14 2q91A1 GLU 6 HA 0.02 0.06 0.56 -0.75 4.29 4.18 2q91A1 GLU 6 HB2 0.02 0.12 0.18 -0.04 2.09 2.37 2q91A1 GLU 6 HB3 0.02 0.02 0.06 -0.04 1.99 2.04 2q91A1 GLU 6 HG2 0.01 0.01 0.04 -0.04 2.34 2.37 2q91A1 GLU 6 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 2q91A1 LYS 7 H 0.02 0.35 -0.18 -0.55 8.42 8.07 2q91A1 LYS 7 HA 0.03 0.03 0.38 -0.75 4.32 4.00 2q91A1 LYS 7 HB2 0.02 0.08 0.15 -0.04 1.87 2.08 2q91A1 LYS 7 HB3 0.03 0.01 0.02 -0.04 1.79 1.81 2q91A1 LYS 7 HG2 0.02 0.01 -0.03 -0.04 1.46 1.42 2q91A1 LYS 7 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 2q91A1 LYS 7 HD2 0.02 -0.18 -0.13 -0.04 1.69 1.36 2q91A1 LYS 7 HD3 0.02 0.19 -0.02 -0.04 1.68 1.82 2q91A1 LYS 7 HE2 0.02 0.03 -0.02 -0.04 2.99 2.97 2q91A1 LYS 7 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2q91A1 ALA 8 H 0.03 0.46 -0.19 -0.55 8.40 8.15 2q91A1 ALA 8 HA 0.04 0.03 0.43 -0.75 4.34 4.09 2q91A1 ALA 8 HB3 0.02 0.04 0.12 -0.04 1.41 1.56 2q91A1 LEU 9 H 0.04 0.56 -0.09 -0.55 8.37 8.33 2q91A1 LEU 9 HA 0.07 -0.01 0.47 -0.75 4.35 4.13 2q91A1 LEU 9 HB2 0.04 0.13 0.19 -0.04 1.64 1.96 2q91A1 LEU 9 HB3 0.06 -0.05 0.03 -0.04 1.64 1.64 2q91A1 LEU 9 HG 0.03 0.10 0.10 -0.04 1.64 1.82 2q91A1 LEU 9 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 2q91A1 LEU 9 HD23 0.04 -0.02 0.02 -0.04 0.89 0.90 2q91A1 ASP 10 H 0.05 0.54 -0.18 -0.55 8.40 8.27 2q91A1 ASP 10 HA 0.07 -0.01 0.50 -0.75 4.63 4.43 2q91A1 ASP 10 HB2 0.05 0.00 0.19 -0.04 2.71 2.91 2q91A1 ASP 10 HB3 0.05 0.00 0.03 -0.04 2.70 2.74 2q91A1 VAL 11 H 0.08 0.53 -0.19 -0.55 8.24 8.11 2q91A1 VAL 11 HA 0.10 0.01 0.39 -0.75 4.13 3.88 2q91A1 VAL 11 HB 0.08 0.14 0.19 -0.04 2.12 2.49 2q91A1 VAL 11 HG13 0.09 -0.01 -0.08 -0.04 0.97 0.93 2q91A1 VAL 11 HG23 0.06 0.04 0.03 -0.04 0.95 1.04 2q91A1 MET 12 H 0.13 0.54 -0.10 -0.55 8.47 8.49 2q91A1 MET 12 HA 0.25 0.00 0.48 -0.75 4.52 4.49 2q91A1 MET 12 HB2 0.16 0.00 0.20 -0.04 2.15 2.47 2q91A1 MET 12 HB3 0.17 0.00 0.03 -0.04 2.03 2.19 2q91A1 MET 12 HG2 0.01 -0.05 0.03 -0.04 2.63 2.59 2q91A1 MET 12 HG3 0.07 0.11 0.08 -0.04 2.56 2.77 2q91A1 MET 12 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2q91A1 VAL 13 H 0.23 0.59 -0.14 -0.55 8.24 8.38 2q91A1 VAL 13 HA 0.52 0.01 0.51 -0.75 4.13 4.41 2q91A1 VAL 13 HB 0.13 0.13 0.18 -0.04 2.12 2.52 2q91A1 VAL 13 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 2q91A1 VAL 13 HG23 0.16 0.04 0.05 -0.04 0.95 1.16 2q91A1 SER 14 H 0.17 0.64 0.02 -0.55 8.46 8.75 2q91A1 SER 14 HA 0.19 0.01 0.37 -0.75 4.49 4.30 2q91A1 SER 14 HB2 0.07 -0.03 0.04 -0.04 3.95 4.00 2q91A1 SER 14 HB3 0.08 0.03 0.11 -0.04 3.93 4.11 2q91A1 THR 15 H 0.22 0.61 -0.23 -0.55 8.28 8.34 2q91A1 THR 15 HA 0.16 0.02 0.38 -0.75 4.39 4.20 2q91A1 THR 15 HB 0.30 0.05 0.10 -0.04 4.32 4.73 2q91A1 THR 15 HG23 0.27 -0.02 -0.05 -0.04 1.22 1.39 2q91A1 PHE 16 H 0.30 0.38 -0.30 -0.55 8.34 8.17 2q91A1 PHE 16 HA -0.31 0.00 0.34 -0.75 4.62 3.90 2q91A1 PHE 16 HB2 -0.75 0.04 0.13 -0.04 3.15 2.52 2q91A1 PHE 16 HB3 -0.05 0.19 0.17 -0.04 3.06 3.33 2q91A1 PHE 16 HD2 -1.18 0.03 -0.12 -0.04 7.28 5.97 2q91A1 PHE 16 HE2 -0.12 0.03 -0.21 -0.04 7.38 7.04 2q91A1 PHE 16 HZ 0.02 0.11 -0.15 -0.04 7.32 7.27 2q91A1 HIS 17 H 0.26 0.39 -0.16 -0.55 8.41 8.35 2q91A1 HIS 17 HA -0.07 0.02 0.48 -0.75 4.63 4.30 2q91A1 HIS 17 HB2 0.05 0.11 0.12 -0.04 3.26 3.51 2q91A1 HIS 17 HB3 -0.01 -0.01 0.04 -0.04 3.20 3.18 2q91A1 HIS 17 HD2 0.13 0.30 0.03 -0.04 6.97 7.39 2q91A1 HIS 17 HE1 0.37 -0.05 -0.01 -0.04 7.75 8.02 2q91A1 LYS 18 H 0.03 0.48 -0.24 -0.55 8.42 8.14 2q91A1 LYS 18 HA -0.17 0.01 0.39 -0.75 4.32 3.79 2q91A1 LYS 18 HB2 -0.07 0.03 0.11 -0.04 1.87 1.89 2q91A1 LYS 18 HB3 -0.17 0.22 0.15 -0.04 1.79 1.95 2q91A1 LYS 18 HG2 -0.95 -0.02 -0.11 -0.04 1.46 0.34 2q91A1 LYS 18 HG3 -0.28 -0.04 0.05 -0.04 1.46 1.15 2q91A1 LYS 18 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.57 2q91A1 LYS 18 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 2q91A1 LYS 18 HE2 -0.07 -0.00 -0.04 -0.04 2.99 2.84 2q91A1 LYS 18 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.84 2q91A1 TYR 19 H -0.09 0.33 -0.41 -0.55 8.29 7.56 2q91A1 TYR 19 HA -0.11 0.20 0.94 -0.75 4.56 4.84 2q91A1 TYR 19 HB2 -0.21 0.08 0.07 -0.04 3.06 2.95 2q91A1 TYR 19 HB3 -0.14 -0.09 0.05 -0.04 2.98 2.75 2q91A1 TYR 19 HD2 -0.06 0.13 0.01 -0.04 7.15 7.19 2q91A1 TYR 19 HE2 0.00 -0.01 -0.08 -0.04 6.85 6.72 2q91A1 SER 20 H -0.32 0.45 0.13 -0.55 8.46 8.18 2q91A1 SER 20 HA -0.29 -0.06 0.11 -0.75 4.49 3.50 2q91A1 SER 20 HB2 -0.42 -0.09 -0.39 -0.04 3.95 3.01 2q91A1 SER 20 HB3 -1.36 -0.04 -0.14 -0.04 3.93 2.36 2q91A1 GLY 21 H -0.15 0.28 -0.38 -0.55 8.43 7.63 2q91A1 GLY 21 HA2 -0.15 0.06 0.53 -0.51 4.01 3.94 2q91A1 GLY 21 HA3 -0.11 0.02 0.29 -0.51 4.01 3.70 2q91A1 LYS 22 H -0.10 0.40 -0.39 -0.55 8.42 7.78 2q91A1 LYS 22 HA -0.07 0.07 0.33 -0.75 4.32 3.90 2q91A1 LYS 22 HB2 -0.04 0.03 0.13 -0.04 1.87 1.95 2q91A1 LYS 22 HB3 -0.04 -0.08 0.03 -0.04 1.79 1.65 2q91A1 LYS 22 HG2 -0.08 -0.02 0.03 -0.04 1.46 1.34 2q91A1 LYS 22 HG3 -0.11 0.10 0.08 -0.04 1.46 1.50 2q91A1 LYS 22 HD2 0.05 -0.02 0.10 -0.04 1.69 1.78 2q91A1 LYS 22 HD3 -0.00 -0.09 0.03 -0.04 1.68 1.57 2q91A1 LYS 22 HE2 -0.00 -0.06 0.01 -0.04 2.99 2.90 2q91A1 LYS 22 HE3 -0.06 -0.02 0.03 -0.04 2.99 2.90 2q91A1 GLU 23 H -0.07 0.31 -0.15 -0.55 8.60 8.15 2q91A1 GLU 23 HA -0.04 0.12 0.78 -0.75 4.29 4.40 2q91A1 GLU 23 HB2 -0.04 -0.09 0.00 -0.04 2.09 1.92 2q91A1 GLU 23 HB3 -0.03 -0.04 -0.01 -0.04 1.99 1.86 2q91A1 GLU 23 HG2 -0.03 0.12 -0.06 -0.04 2.34 2.32 2q91A1 GLU 23 HG3 -0.04 -0.03 -0.48 -0.04 2.34 1.75 2q91A1 GLY 24 H -0.03 0.10 0.10 -0.55 8.43 8.05 2q91A1 GLY 24 HA2 -0.01 0.00 0.32 -0.51 4.01 3.81 2q91A1 GLY 24 HA3 -0.02 -0.05 0.22 -0.51 4.01 3.66 2q91A1 ASP 25 H 0.01 0.03 0.17 -0.55 8.40 8.06 2q91A1 ASP 25 HA 0.04 -0.01 0.44 -0.75 4.63 4.34 2q91A1 ASP 25 HB2 0.05 0.02 0.14 -0.04 2.71 2.89 2q91A1 ASP 25 HB3 0.05 0.03 0.13 -0.04 2.70 2.87 2q91A1 LYS 26 H -0.13 0.05 0.23 -0.55 8.42 8.02 2q91A1 LYS 26 HA -0.18 0.47 0.38 -0.75 4.32 4.23 2q91A1 LYS 26 HB2 -0.29 -0.00 0.13 -0.04 1.87 1.66 2q91A1 LYS 26 HB3 -0.21 0.09 0.09 -0.04 1.79 1.72 2q91A1 LYS 26 HG2 -0.60 -0.08 0.06 -0.04 1.46 0.80 2q91A1 LYS 26 HG3 -1.49 -0.03 -0.15 -0.04 1.46 -0.24 2q91A1 LYS 26 HD2 -0.25 0.02 0.01 -0.04 1.69 1.42 2q91A1 LYS 26 HD3 -0.17 0.04 0.02 -0.04 1.68 1.53 2q91A1 LYS 26 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 2q91A1 LYS 26 HE3 -0.13 -0.02 -0.02 -0.04 2.99 2.77 2q91A1 PHE 27 H 0.05 -0.05 -0.41 -0.55 8.34 7.39 2q91A1 PHE 27 HA 0.25 0.19 0.69 -0.75 4.62 5.00 2q91A1 PHE 27 HB2 0.10 -0.02 0.00 -0.04 3.15 3.19 2q91A1 PHE 27 HB3 0.14 -0.06 0.14 -0.04 3.06 3.24 2q91A1 PHE 27 HD2 0.16 -0.01 -0.02 -0.04 7.28 7.37 2q91A1 PHE 27 HE2 0.05 0.02 -0.03 -0.04 7.38 7.38 2q91A1 PHE 27 HZ 0.03 0.03 -0.03 -0.04 7.32 7.30 2q91A1 LYS 28 H 0.06 0.55 -0.23 -0.55 8.42 8.25 2q91A1 LYS 28 HA 0.30 0.20 0.82 -0.75 4.32 4.88 2q91A1 LYS 28 HB2 0.08 0.02 -0.11 -0.04 1.87 1.81 2q91A1 LYS 28 HB3 0.09 -0.06 -0.23 -0.04 1.79 1.55 2q91A1 LYS 28 HG2 0.19 0.01 -0.21 -0.04 1.46 1.41 2q91A1 LYS 28 HG3 0.19 -0.11 -0.41 -0.04 1.46 1.08 2q91A1 LYS 28 HD2 0.08 0.04 -0.15 -0.04 1.69 1.62 2q91A1 LYS 28 HD3 0.09 -0.04 -0.24 -0.04 1.68 1.44 2q91A1 LYS 28 HE2 0.08 -0.05 -0.07 -0.04 2.99 2.91 2q91A1 LYS 28 HE3 0.11 -0.01 -0.09 -0.04 2.99 2.95 2q91A1 LEU 29 H 0.04 0.68 0.27 -0.55 8.37 8.81 2q91A1 LEU 29 HA -0.15 0.19 0.83 -0.75 4.35 4.46 2q91A1 LEU 29 HB2 -0.04 -0.10 0.21 -0.04 1.64 1.66 2q91A1 LEU 29 HB3 -0.11 -0.02 -0.05 -0.04 1.64 1.42 2q91A1 LEU 29 HG -0.61 0.02 -0.07 -0.04 1.64 0.94 2q91A1 LEU 29 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 2q91A1 LEU 29 HD23 -0.36 0.05 -0.18 -0.04 0.89 0.35 2q91A1 ASN 30 H -0.06 0.21 0.13 -0.55 8.53 8.26 2q91A1 ASN 30 HA -0.02 0.28 0.81 -0.75 4.76 5.08 2q91A1 ASN 30 HB2 -0.03 -0.02 0.21 -0.04 2.88 3.00 2q91A1 ASN 30 HB3 -0.02 0.12 0.07 -0.04 2.79 2.92 2q91A1 ASN 30 HD21 -0.04 0.03 -0.01 -0.04 7.03 6.97 2q91A1 ASN 30 HD22 -0.03 0.07 -0.02 -0.04 7.74 7.72 2q91A1 LYS 31 H -0.04 0.24 0.17 -0.55 8.42 8.24 2q91A1 LYS 31 HA -0.06 0.12 0.35 -0.75 4.32 3.97 2q91A1 LYS 31 HB2 -0.05 -0.03 0.12 -0.04 1.87 1.87 2q91A1 LYS 31 HB3 -0.07 0.03 0.01 -0.04 1.79 1.72 2q91A1 LYS 31 HG2 -0.01 0.04 0.04 -0.04 1.46 1.49 2q91A1 LYS 31 HG3 -0.02 0.04 0.13 -0.04 1.46 1.57 2q91A1 LYS 31 HD2 -0.00 0.04 0.03 -0.04 1.69 1.71 2q91A1 LYS 31 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.63 2q91A1 LYS 31 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.87 2q91A1 LYS 31 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 2q91A1 SER 32 H -0.07 0.09 -0.12 -0.55 8.46 7.80 2q91A1 SER 32 HA -0.13 0.10 0.30 -0.75 4.49 4.00 2q91A1 SER 32 HB2 -0.06 0.02 0.08 -0.04 3.95 3.96 2q91A1 SER 32 HB3 -0.06 -0.05 0.07 -0.04 3.93 3.85 2q91A1 GLU 33 H -0.08 0.00 -0.26 -0.55 8.60 7.73 2q91A1 GLU 33 HA -0.03 0.11 0.39 -0.75 4.29 4.01 2q91A1 GLU 33 HB2 -0.09 -0.11 0.10 -0.04 2.09 1.95 2q91A1 GLU 33 HB3 -0.05 0.08 -0.07 -0.04 1.99 1.91 2q91A1 GLU 33 HG2 -0.03 0.14 0.10 -0.04 2.34 2.51 2q91A1 GLU 33 HG3 -0.05 -0.17 0.05 -0.04 2.34 2.12 2q91A1 LEU 34 H -0.10 0.65 -0.18 -0.55 8.37 8.19 2q91A1 LEU 34 HA -0.11 0.01 0.45 -0.75 4.35 3.95 2q91A1 LEU 34 HB2 -0.06 0.01 -0.02 -0.04 1.64 1.53 2q91A1 LEU 34 HB3 -0.09 0.08 0.07 -0.04 1.64 1.66 2q91A1 LEU 34 HG 0.02 -0.00 -0.23 -0.04 1.64 1.39 2q91A1 LEU 34 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.77 2q91A1 LEU 34 HD23 -0.02 -0.00 -0.12 -0.04 0.89 0.71 2q91A1 LYS 35 H -0.27 0.58 -0.19 -0.55 8.42 7.99 2q91A1 LYS 35 HA -0.65 -0.01 0.39 -0.75 4.32 3.30 2q91A1 LYS 35 HB2 -0.82 -0.00 0.10 -0.04 1.87 1.11 2q91A1 LYS 35 HB3 -0.35 0.15 0.17 -0.04 1.79 1.72 2q91A1 LYS 35 HG2 -0.29 0.01 -0.13 -0.04 1.46 1.01 2q91A1 LYS 35 HG3 -0.89 -0.02 0.02 -0.04 1.46 0.53 2q91A1 LYS 35 HD2 -0.20 -0.01 -0.02 -0.04 1.69 1.42 2q91A1 LYS 35 HD3 -0.43 0.03 -0.03 -0.04 1.68 1.22 2q91A1 LYS 35 HE2 -0.41 0.10 -0.02 -0.04 2.99 2.62 2q91A1 LYS 35 HE3 -0.20 -0.04 -0.04 -0.04 2.99 2.66 2q91A1 GLU 36 H -0.18 0.41 -0.17 -0.55 8.60 8.12 2q91A1 GLU 36 HA -0.10 0.02 0.31 -0.75 4.29 3.76 2q91A1 GLU 36 HB2 -0.06 0.10 0.19 -0.04 2.09 2.28 2q91A1 GLU 36 HB3 0.06 -0.01 -0.00 -0.04 1.99 2.00 2q91A1 GLU 36 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 2q91A1 GLU 36 HG3 -0.05 0.16 0.07 -0.04 2.34 2.48 2q91A1 LEU 37 H -0.41 0.62 -0.07 -0.55 8.37 7.96 2q91A1 LEU 37 HA -1.15 0.03 0.40 -0.75 4.35 2.87 2q91A1 LEU 37 HB2 -0.50 0.04 0.10 -0.04 1.64 1.24 2q91A1 LEU 37 HB3 -0.18 0.05 0.12 -0.04 1.64 1.59 2q91A1 LEU 37 HG -0.15 -0.01 -0.02 -0.04 1.64 1.42 2q91A1 LEU 37 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 2q91A1 LEU 37 HD23 0.15 -0.02 -0.27 -0.04 0.89 0.71 2q91A1 LEU 38 H -0.05 0.66 -0.12 -0.55 8.37 8.31 2q91A1 LEU 38 HA 0.11 -0.04 0.30 -0.75 4.35 3.97 2q91A1 LEU 38 HB2 0.28 0.14 0.13 -0.04 1.64 2.14 2q91A1 LEU 38 HB3 0.28 -0.01 -0.10 -0.04 1.64 1.76 2q91A1 LEU 38 HG 0.28 -0.03 -0.05 -0.04 1.64 1.80 2q91A1 LEU 38 HD13 0.29 -0.02 -0.01 -0.04 0.93 1.15 2q91A1 LEU 38 HD23 0.06 0.03 -0.04 -0.04 0.89 0.90 2q91A1 THR 39 H 0.04 0.59 -0.14 -0.55 8.28 8.22 2q91A1 THR 39 HA 0.10 0.02 0.30 -0.75 4.39 4.05 2q91A1 THR 39 HB 0.01 0.04 0.10 -0.04 4.32 4.44 2q91A1 THR 39 HG23 0.06 -0.02 -0.07 -0.04 1.22 1.15 2q91A1 ARG 40 H -0.05 0.61 -0.10 -0.55 8.46 8.37 2q91A1 ARG 40 HA 0.04 0.09 0.58 -0.75 4.34 4.30 2q91A1 ARG 40 HB2 0.04 0.07 0.09 -0.04 1.90 2.06 2q91A1 ARG 40 HB3 0.11 -0.06 0.05 -0.04 1.80 1.86 2q91A1 ARG 40 HG2 0.06 -0.03 -0.02 -0.04 1.67 1.63 2q91A1 ARG 40 HG3 0.02 0.01 0.03 -0.04 1.67 1.70 2q91A1 ARG 40 HD2 0.28 0.01 -0.04 -0.04 3.22 3.43 2q91A1 ARG 40 HD3 0.13 -0.03 -0.01 -0.04 3.22 3.27 2q91A1 GLU 41 H -0.01 0.46 -0.09 -0.55 8.60 8.41 2q91A1 GLU 41 HA 0.07 0.19 0.75 -0.75 4.29 4.55 2q91A1 GLU 41 HB2 0.04 0.09 0.02 -0.04 2.09 2.20 2q91A1 GLU 41 HB3 0.10 -0.09 0.03 -0.04 1.99 2.00 2q91A1 GLU 41 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.26 2q91A1 GLU 41 HG3 0.18 -0.05 -0.00 -0.04 2.34 2.43 2q91A1 LEU 42 H 0.06 0.39 0.04 -0.55 8.37 8.32 2q91A1 LEU 42 HA 0.06 0.15 0.77 -0.75 4.35 4.57 2q91A1 LEU 42 HB2 0.13 0.01 0.19 -0.04 1.64 1.93 2q91A1 LEU 42 HB3 0.10 -0.13 0.20 -0.04 1.64 1.77 2q91A1 LEU 42 HG 0.07 -0.00 -0.41 -0.04 1.64 1.25 2q91A1 LEU 42 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 2q91A1 LEU 42 HD23 -0.02 0.03 0.02 -0.04 0.89 0.88 2q91A1 PRO 43 HA 0.08 0.10 0.29 -0.51 4.44 4.40 2q91A1 PRO 43 HB2 0.04 -0.04 -0.05 -0.04 2.28 2.19 2q91A1 PRO 43 HB3 0.05 0.21 0.11 -0.04 2.02 2.35 2q91A1 PRO 43 HG2 0.04 -0.06 -0.01 -0.04 2.03 1.96 2q91A1 PRO 43 HG3 0.04 0.11 -0.02 -0.04 2.03 2.12 2q91A1 PRO 43 HD2 0.05 0.16 -0.34 -0.04 3.68 3.51 2q91A1 PRO 43 HD3 0.05 0.19 -0.49 -0.04 3.65 3.37 2q91A1 SER 44 H 0.06 0.13 -0.34 -0.55 8.46 7.77 2q91A1 SER 44 HA 0.01 0.07 0.38 -0.75 4.49 4.19 2q91A1 SER 44 HB2 0.04 -0.00 -0.03 -0.04 3.95 3.92 2q91A1 SER 44 HB3 0.01 0.03 0.01 -0.04 3.93 3.93 2q91A1 PHE 45 H 0.20 0.43 -0.32 -0.55 8.34 8.10 2q91A1 PHE 45 HA -0.00 0.07 0.34 -0.75 4.62 4.27 2q91A1 PHE 45 HB2 0.02 -0.04 0.08 -0.04 3.15 3.16 2q91A1 PHE 45 HB3 0.09 0.05 0.13 -0.04 3.06 3.28 2q91A1 PHE 45 HD2 0.05 -0.01 -0.09 -0.04 7.28 7.20 2q91A1 PHE 45 HE2 0.08 -0.02 -0.07 -0.04 7.38 7.33 2q91A1 PHE 45 HZ 0.19 -0.01 -0.06 -0.04 7.32 7.40 2q91A1 LEU 46 H 0.17 0.22 -0.04 -0.55 8.37 8.17 2q91A1 LEU 46 HA -0.24 0.11 0.52 -0.75 4.35 3.98 2q91A1 LEU 46 HB2 -0.02 0.07 -0.11 -0.04 1.64 1.54 2q91A1 LEU 46 HB3 -0.17 0.03 -0.07 -0.04 1.64 1.40 2q91A1 LEU 46 HG 0.31 -0.05 -0.07 -0.04 1.64 1.79 2q91A1 LEU 46 HD13 -0.44 0.04 -0.08 -0.04 0.93 0.41 2q91A1 LEU 46 HD23 -0.07 0.00 -0.06 -0.04 0.89 0.73 2q91A1 GLY 47 H -0.01 0.33 -0.32 -0.55 8.43 7.89 2q91A1 GLY 47 HA2 -0.02 0.12 0.27 -0.51 4.01 3.87 2q91A1 GLY 47 HA3 -0.06 -0.01 0.37 -0.51 4.01 3.81 2q91A1 LYS 48 H -0.05 0.15 0.21 -0.55 8.42 8.17 2q91A1 LYS 48 HA -0.02 0.11 0.48 -0.75 4.32 4.14 2q91A1 LYS 48 HB2 -0.04 0.02 0.09 -0.04 1.87 1.90 2q91A1 LYS 48 HB3 -0.02 -0.04 0.13 -0.04 1.79 1.82 2q91A1 LYS 48 HG2 -0.02 0.03 0.00 -0.04 1.46 1.43 2q91A1 LYS 48 HG3 -0.03 -0.01 0.06 -0.04 1.46 1.44 2q91A1 LYS 48 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 2q91A1 LYS 48 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.64 2q91A1 LYS 48 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 2q91A1 LYS 48 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2q91A1 ARG 49 H -0.09 0.70 -0.37 -0.55 8.46 8.14 2q91A1 ARG 49 HA -0.08 0.02 0.56 -0.75 4.34 4.09 2q91A1 ARG 49 HB2 -0.15 0.21 0.22 -0.04 1.90 2.14 2q91A1 ARG 49 HB3 -0.15 -0.14 0.16 -0.04 1.80 1.63 2q91A1 ARG 49 HG2 -0.09 0.01 0.01 -0.04 1.67 1.56 2q91A1 ARG 49 HG3 -0.10 0.02 0.04 -0.04 1.67 1.59 2q91A1 ARG 49 HD2 -0.06 0.03 -0.10 -0.04 3.22 3.05 2q91A1 ARG 49 HD3 -0.06 0.02 -0.03 -0.04 3.22 3.12 2q91A1 THR 50 H -0.04 0.48 -0.05 -0.55 8.28 8.13 2q91A1 THR 50 HA -0.24 0.18 0.68 -0.75 4.39 4.25 2q91A1 THR 50 HB 0.24 -0.03 0.12 -0.04 4.32 4.60 2q91A1 THR 50 HG23 0.07 0.03 -0.22 -0.04 1.22 1.06 2q91A1 ASP 51 H -0.05 0.05 -0.21 -0.55 8.40 7.64 2q91A1 ASP 51 HA 0.08 0.18 0.53 -0.75 4.63 4.66 2q91A1 ASP 51 HB2 0.02 -0.09 0.12 -0.04 2.71 2.72 2q91A1 ASP 51 HB3 0.01 0.13 0.10 -0.04 2.70 2.90 2q91A1 GLU 52 H 0.07 0.20 0.16 -0.55 8.60 8.48 2q91A1 GLU 52 HA 0.18 0.12 0.42 -0.75 4.29 4.26 2q91A1 GLU 52 HB2 0.04 0.00 0.10 -0.04 2.09 2.20 2q91A1 GLU 52 HB3 0.06 0.03 0.04 -0.04 1.99 2.08 2q91A1 GLU 52 HG2 0.06 -0.01 0.11 -0.04 2.34 2.46 2q91A1 GLU 52 HG3 0.03 0.05 0.05 -0.04 2.34 2.43 2q91A1 ALA 53 H 0.02 0.09 -0.19 -0.55 8.40 7.78 2q91A1 ALA 53 HA 0.02 0.09 0.36 -0.75 4.34 4.06 2q91A1 ALA 53 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 2q91A1 ALA 54 H -0.04 0.06 -0.28 -0.55 8.40 7.60 2q91A1 ALA 54 HA -0.07 0.07 0.44 -0.75 4.34 4.02 2q91A1 ALA 54 HB3 -0.22 0.05 0.02 -0.04 1.41 1.22 2q91A1 PHE 55 H 0.02 0.45 -0.20 -0.55 8.34 8.05 2q91A1 PHE 55 HA 0.00 0.07 0.42 -0.75 4.62 4.35 2q91A1 PHE 55 HB2 -0.01 0.04 0.05 -0.04 3.15 3.19 2q91A1 PHE 55 HB3 -0.01 -0.06 -0.03 -0.04 3.06 2.92 2q91A1 PHE 55 HD2 -0.01 -0.01 -0.15 -0.04 7.28 7.07 2q91A1 PHE 55 HE2 0.01 0.06 -0.02 -0.04 7.38 7.39 2q91A1 PHE 55 HZ 0.01 0.04 -0.01 -0.04 7.32 7.32 2q91A1 GLN 56 H 0.10 0.56 -0.17 -0.55 8.47 8.41 2q91A1 GLN 56 HA 0.06 0.03 0.58 -0.75 4.36 4.28 2q91A1 GLN 56 HB2 0.05 -0.00 0.09 -0.04 2.15 2.25 2q91A1 GLN 56 HB3 0.03 0.07 0.12 -0.04 2.02 2.20 2q91A1 GLN 56 HG2 0.02 0.00 -0.01 -0.04 2.40 2.37 2q91A1 GLN 56 HG3 0.02 0.01 -0.14 -0.04 2.39 2.23 2q91A1 GLN 56 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 2q91A1 GLN 56 HE22 0.02 -0.02 0.04 -0.04 7.69 7.69 2q91A1 LYS 57 H 0.02 0.52 -0.16 -0.55 8.42 8.25 2q91A1 LYS 57 HA 0.01 0.02 0.44 -0.75 4.32 4.04 2q91A1 LYS 57 HB2 -0.00 0.04 0.13 -0.04 1.87 1.99 2q91A1 LYS 57 HB3 -0.01 0.12 0.16 -0.04 1.79 2.02 2q91A1 LYS 57 HG2 -0.00 0.00 -0.04 -0.04 1.46 1.38 2q91A1 LYS 57 HG3 0.01 -0.03 -0.16 -0.04 1.46 1.25 2q91A1 LYS 57 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 2q91A1 LYS 57 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 2q91A1 LYS 57 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2q91A1 LYS 57 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2q91A1 LEU 58 H 0.01 0.57 -0.16 -0.55 8.37 8.24 2q91A1 LEU 58 HA 0.01 0.03 0.43 -0.75 4.35 4.06 2q91A1 LEU 58 HB2 0.03 0.07 0.07 -0.04 1.64 1.77 2q91A1 LEU 58 HB3 0.06 0.05 0.11 -0.04 1.64 1.82 2q91A1 LEU 58 HG -0.21 -0.05 -0.20 -0.04 1.64 1.14 2q91A1 LEU 58 HD13 -0.18 -0.01 -0.01 -0.04 0.93 0.69 2q91A1 LEU 58 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.78 2q91A1 MET 59 H 0.04 0.63 -0.16 -0.55 8.47 8.44 2q91A1 MET 59 HA -0.03 -0.04 0.29 -0.75 4.52 3.98 2q91A1 MET 59 HB2 0.02 0.01 0.08 -0.04 2.15 2.22 2q91A1 MET 59 HB3 0.02 0.10 0.15 -0.04 2.03 2.26 2q91A1 MET 59 HG2 0.01 -0.01 -0.07 -0.04 2.63 2.51 2q91A1 MET 59 HG3 0.00 -0.00 -0.32 -0.04 2.56 2.21 2q91A1 MET 59 HE3 -0.02 0.03 -0.16 -0.04 2.10 1.92 2q91A1 SER 60 H 0.01 0.63 -0.23 -0.55 8.46 8.32 2q91A1 SER 60 HA 0.01 -0.03 0.42 -0.75 4.49 4.13 2q91A1 SER 60 HB2 0.01 0.12 0.18 -0.04 3.95 4.21 2q91A1 SER 60 HB3 0.01 -0.04 0.01 -0.04 3.93 3.87 2q91A1 ASN 61 H 0.00 0.54 -0.22 -0.55 8.53 8.30 2q91A1 ASN 61 HA 0.01 0.02 0.35 -0.75 4.76 4.39 2q91A1 ASN 61 HB2 0.00 0.09 0.13 -0.04 2.88 3.06 2q91A1 ASN 61 HB3 0.03 -0.07 -0.03 -0.04 2.79 2.68 2q91A1 ASN 61 HD21 0.04 -0.05 -0.06 -0.04 7.03 6.91 2q91A1 ASN 61 HD22 0.07 -0.03 -0.06 -0.04 7.74 7.68 2q91A1 LEU 62 H -0.04 0.49 -0.20 -0.55 8.37 8.07 2q91A1 LEU 62 HA -0.02 0.09 0.61 -0.75 4.35 4.27 2q91A1 LEU 62 HB2 -0.10 0.06 0.03 -0.04 1.64 1.59 2q91A1 LEU 62 HB3 -0.09 -0.14 -0.05 -0.04 1.64 1.33 2q91A1 LEU 62 HG -0.27 0.25 -0.02 -0.04 1.64 1.56 2q91A1 LEU 62 HD13 -0.79 -0.03 -0.08 -0.04 0.93 -0.00 2q91A1 LEU 62 HD23 -0.17 -0.01 -0.11 -0.04 0.89 0.56 2q91A1 ASP 63 H -0.01 0.65 -0.13 -0.55 8.40 8.36 2q91A1 ASP 63 HA 0.01 -0.01 0.56 -0.75 4.63 4.44 2q91A1 ASP 63 HB2 0.00 0.03 -0.04 -0.04 2.71 2.66 2q91A1 ASP 63 HB3 0.00 0.21 0.16 -0.04 2.70 3.03 2q91A1 SER 64 H 0.01 0.41 0.13 -0.55 8.46 8.47 2q91A1 SER 64 HA 0.01 0.00 0.23 -0.75 4.49 3.98 2q91A1 SER 64 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 2q91A1 SER 64 HB3 0.01 0.00 0.03 -0.04 3.93 3.93 2q91A1 ASN 65 H 0.02 0.03 -0.11 -0.55 8.53 7.92 2q91A1 ASN 65 HA 0.01 0.27 0.80 -0.75 4.76 5.09 2q91A1 ASN 65 HB2 0.02 0.08 0.15 -0.04 2.88 3.08 2q91A1 ASN 65 HB3 0.02 -0.03 0.07 -0.04 2.79 2.81 2q91A1 ASN 65 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 2q91A1 ASN 65 HD22 0.02 0.05 0.01 -0.04 7.74 7.79 2q91A1 ARG 66 H 0.01 0.38 -0.40 -0.55 8.46 7.91 2q91A1 ARG 66 HA 0.01 0.04 0.31 -0.75 4.34 3.95 2q91A1 ARG 66 HB2 0.01 0.14 -0.28 -0.04 1.90 1.73 2q91A1 ARG 66 HB3 0.01 -0.03 0.16 -0.04 1.80 1.90 2q91A1 ARG 66 HG2 0.01 0.02 0.02 -0.04 1.67 1.69 2q91A1 ARG 66 HG3 0.01 0.11 -0.16 -0.04 1.67 1.59 2q91A1 ARG 66 HD2 0.01 0.02 -0.04 -0.04 3.22 3.16 2q91A1 ARG 66 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.14 2q91A1 ASP 67 H 0.02 -0.00 -0.22 -0.55 8.40 7.65 2q91A1 ASP 67 HA 0.02 0.32 0.94 -0.75 4.63 5.15 2q91A1 ASP 67 HB2 0.02 0.02 0.14 -0.04 2.71 2.85 2q91A1 ASP 67 HB3 0.02 0.11 -0.05 -0.04 2.70 2.74 2q91A1 ASN 68 H 0.01 0.08 -0.20 -0.55 8.53 7.87 2q91A1 ASN 68 HA 0.01 0.04 0.22 -0.75 4.76 4.28 2q91A1 ASN 68 HB2 0.01 0.22 0.01 -0.04 2.88 3.07 2q91A1 ASN 68 HB3 0.01 -0.07 0.15 -0.04 2.79 2.84 2q91A1 ASN 68 HD21 0.01 0.03 -0.08 -0.04 7.03 6.95 2q91A1 ASN 68 HD22 0.01 0.01 -0.11 -0.04 7.74 7.61 2q91A1 GLU 69 H 0.02 0.04 -0.34 -0.55 8.60 7.78 2q91A1 GLU 69 HA 0.01 0.25 0.84 -0.75 4.29 4.63 2q91A1 GLU 69 HB2 0.05 -0.08 -0.23 -0.04 2.09 1.78 2q91A1 GLU 69 HB3 0.03 0.02 -0.22 -0.04 1.99 1.78 2q91A1 GLU 69 HG2 0.01 0.18 -0.41 -0.04 2.34 2.07 2q91A1 GLU 69 HG3 0.02 0.14 -0.29 -0.04 2.34 2.17 2q91A1 VAL 70 H 0.04 0.69 0.25 -0.55 8.24 8.67 2q91A1 VAL 70 HA 0.07 0.09 0.89 -0.75 4.13 4.43 2q91A1 VAL 70 HB 0.07 -0.01 0.18 -0.04 2.12 2.31 2q91A1 VAL 70 HG13 0.14 0.04 -0.16 -0.04 0.97 0.95 2q91A1 VAL 70 HG23 -0.01 0.02 -0.19 -0.04 0.95 0.72 2q91A1 ASP 71 H 0.11 0.08 0.15 -0.55 8.40 8.19 2q91A1 ASP 71 HA 0.32 0.39 0.93 -0.75 4.63 5.51 2q91A1 ASP 71 HB2 0.13 -0.01 0.25 -0.04 2.71 3.04 2q91A1 ASP 71 HB3 0.13 0.08 0.06 -0.04 2.70 2.93 2q91A1 PHE 72 H 0.07 0.27 0.22 -0.55 8.34 8.35 2q91A1 PHE 72 HA -0.87 0.13 0.34 -0.75 4.62 3.47 2q91A1 PHE 72 HB2 -0.63 0.11 0.17 -0.04 3.15 2.75 2q91A1 PHE 72 HB3 -0.21 -0.02 0.12 -0.04 3.06 2.90 2q91A1 PHE 72 HD2 -0.98 0.00 -0.05 -0.04 7.28 6.21 2q91A1 PHE 72 HE2 0.00 0.07 0.02 -0.04 7.38 7.43 2q91A1 PHE 72 HZ 0.11 0.00 -0.09 -0.04 7.32 7.30 2q91A1 GLN 73 H 0.06 0.10 -0.05 -0.55 8.47 8.04 2q91A1 GLN 73 HA -0.03 0.12 0.51 -0.75 4.36 4.21 2q91A1 GLN 73 HB2 0.05 0.05 0.12 -0.04 2.15 2.33 2q91A1 GLN 73 HB3 0.03 -0.06 0.11 -0.04 2.02 2.06 2q91A1 GLN 73 HG2 0.01 0.01 -0.17 -0.04 2.40 2.20 2q91A1 GLN 73 HG3 0.01 0.03 0.04 -0.04 2.39 2.42 2q91A1 GLN 73 HE21 0.02 0.05 0.01 -0.04 6.97 7.01 2q91A1 GLN 73 HE22 0.03 -0.08 0.02 -0.04 7.69 7.61 2q91A1 GLU 74 H 0.03 0.02 -0.20 -0.55 8.60 7.90 2q91A1 GLU 74 HA 0.01 0.09 0.52 -0.75 4.29 4.15 2q91A1 GLU 74 HB2 0.07 -0.05 0.15 -0.04 2.09 2.23 2q91A1 GLU 74 HB3 0.04 0.23 0.10 -0.04 1.99 2.32 2q91A1 GLU 74 HG2 0.02 0.07 0.22 -0.04 2.34 2.61 2q91A1 GLU 74 HG3 0.03 -0.09 0.12 -0.04 2.34 2.36 2q91A1 TYR 75 H 0.09 0.49 -0.23 -0.55 8.29 8.08 2q91A1 TYR 75 HA 0.07 0.03 0.52 -0.75 4.56 4.43 2q91A1 TYR 75 HB2 0.20 -0.01 0.02 -0.04 3.06 3.23 2q91A1 TYR 75 HB3 -0.32 0.10 0.17 -0.04 2.98 2.90 2q91A1 TYR 75 HD2 -0.45 0.02 -0.02 -0.04 7.15 6.67 2q91A1 TYR 75 HE2 0.07 0.05 -0.05 -0.04 6.85 6.87 2q91A1 CYS 76 H -0.26 0.54 -0.04 -0.55 8.50 8.20 2q91A1 CYS 76 HA -0.43 0.02 0.48 -0.75 4.58 3.90 2q91A1 CYS 76 HB2 -0.17 0.09 0.18 -0.04 2.97 3.04 2q91A1 CYS 76 HB3 -0.15 -0.03 0.02 -0.04 2.97 2.76 2q91A1 VAL 77 H -0.07 0.49 -0.10 -0.55 8.24 8.00 2q91A1 VAL 77 HA -0.05 0.02 0.56 -0.75 4.13 3.90 2q91A1 VAL 77 HB 0.00 0.12 0.21 -0.04 2.12 2.41 2q91A1 VAL 77 HG13 0.01 -0.00 -0.04 -0.04 0.97 0.90 2q91A1 VAL 77 HG23 -0.02 0.03 0.07 -0.04 0.95 0.99 2q91A1 PHE 78 H 0.06 0.49 -0.19 -0.55 8.34 8.15 2q91A1 PHE 78 HA -0.12 0.02 0.42 -0.75 4.62 4.17 2q91A1 PHE 78 HB2 -0.10 0.04 0.14 -0.04 3.15 3.20 2q91A1 PHE 78 HB3 -0.19 0.16 0.24 -0.04 3.06 3.23 2q91A1 PHE 78 HD2 -0.17 0.00 0.01 -0.04 7.28 7.08 2q91A1 PHE 78 HE2 -0.66 0.01 -0.06 -0.04 7.38 6.64 2q91A1 PHE 78 HZ -1.00 0.01 -0.05 -0.04 7.32 6.23 2q91A1 LEU 79 H -0.32 0.66 0.01 -0.55 8.37 8.18 2q91A1 LEU 79 HA -0.59 0.01 0.42 -0.75 4.35 3.44 2q91A1 LEU 79 HB2 -0.38 0.06 0.14 -0.04 1.64 1.42 2q91A1 LEU 79 HB3 -0.30 -0.04 0.05 -0.04 1.64 1.30 2q91A1 LEU 79 HG -0.92 0.19 0.06 -0.04 1.64 0.92 2q91A1 LEU 79 HD13 -0.44 -0.01 -0.00 -0.04 0.93 0.44 2q91A1 LEU 79 HD23 -0.41 -0.01 -0.02 -0.04 0.89 0.40 2q91A1 SER 80 H -0.19 0.60 -0.26 -0.55 8.46 8.07 2q91A1 SER 80 HA -0.12 -0.00 0.44 -0.75 4.49 4.06 2q91A1 SER 80 HB2 -0.08 0.15 0.20 -0.04 3.95 4.18 2q91A1 SER 80 HB3 -0.07 -0.05 0.05 -0.04 3.93 3.81 2q91A1 CYS 81 H -0.11 0.57 -0.13 -0.55 8.50 8.28 2q91A1 CYS 81 HA -0.03 0.00 0.48 -0.75 4.58 4.28 2q91A1 CYS 81 HB2 -0.05 0.00 0.23 -0.04 2.97 3.12 2q91A1 CYS 81 HB3 0.03 0.00 0.03 -0.04 2.97 2.99 2q91A1 ILE 82 H -0.31 0.56 -0.09 -0.55 8.25 7.86 2q91A1 ILE 82 HA -0.02 0.03 0.43 -0.75 4.18 3.87 2q91A1 ILE 82 HB -0.35 0.10 0.18 -0.04 1.89 1.77 2q91A1 ILE 82 HG12 -0.43 -0.02 0.01 -0.04 1.49 1.01 2q91A1 ILE 82 HG13 -0.95 0.18 0.06 -0.04 1.21 0.46 2q91A1 ILE 82 HG23 -0.06 -0.01 -0.08 -0.04 0.93 0.75 2q91A1 ILE 82 HD13 -1.07 -0.02 -0.03 -0.04 0.88 -0.28 2q91A1 ALA 83 H -0.14 0.71 -0.04 -0.55 8.40 8.38 2q91A1 ALA 83 HA -0.04 -0.02 0.35 -0.75 4.34 3.87 2q91A1 ALA 83 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 2q91A1 MET 84 H -0.05 0.54 -0.19 -0.55 8.47 8.22 2q91A1 MET 84 HA -0.03 -0.01 0.41 -0.75 4.52 4.13 2q91A1 MET 84 HB2 -0.01 0.10 0.18 -0.04 2.15 2.38 2q91A1 MET 84 HB3 -0.02 -0.05 0.06 -0.04 2.03 1.98 2q91A1 MET 84 HG2 -0.04 -0.06 0.04 -0.04 2.63 2.53 2q91A1 MET 84 HG3 -0.04 0.34 0.11 -0.04 2.56 2.93 2q91A1 MET 84 HE3 -0.02 -0.02 -0.20 -0.04 2.10 1.81 2q91A1 MET 85 H 0.02 0.48 -0.17 -0.55 8.47 8.25 2q91A1 MET 85 HA 0.07 0.03 0.52 -0.75 4.52 4.38 2q91A1 MET 85 HB2 0.08 0.08 0.18 -0.04 2.15 2.45 2q91A1 MET 85 HB3 0.12 -0.04 0.03 -0.04 2.03 2.09 2q91A1 MET 85 HG2 0.07 -0.05 0.01 -0.04 2.63 2.61 2q91A1 MET 85 HG3 0.06 0.23 0.09 -0.04 2.56 2.90 2q91A1 MET 85 HE3 0.25 0.00 -0.04 -0.04 2.10 2.27 2q91A1 CYS 86 H 0.05 0.63 0.03 -0.55 8.50 8.67 2q91A1 CYS 86 HA 0.14 0.01 0.42 -0.75 4.58 4.39 2q91A1 CYS 86 HB2 0.03 0.11 0.13 -0.04 2.97 3.20 2q91A1 CYS 86 HB3 0.08 -0.04 -0.02 -0.04 2.97 2.94 2q91A1 ASN 87 H 0.03 0.56 -0.30 -0.55 8.53 8.28 2q91A1 ASN 87 HA 0.02 -0.03 0.35 -0.75 4.76 4.35 2q91A1 ASN 87 HB2 -0.05 0.05 0.11 -0.04 2.88 2.95 2q91A1 ASN 87 HB3 -0.03 0.16 0.15 -0.04 2.79 3.02 2q91A1 ASN 87 HD21 -0.09 -0.05 -0.02 -0.04 7.03 6.83 2q91A1 ASN 87 HD22 -0.06 0.04 -0.03 -0.04 7.74 7.65 2q91A1 GLU 88 H 0.02 0.43 -0.23 -0.55 8.60 8.28 2q91A1 GLU 88 HA -0.13 0.03 0.56 -0.75 4.29 4.00 2q91A1 GLU 88 HB2 -0.09 0.18 0.09 -0.04 2.09 2.24 2q91A1 GLU 88 HB3 -0.32 -0.11 0.07 -0.04 1.99 1.60 2q91A1 GLU 88 HG2 -0.03 0.30 0.17 -0.04 2.34 2.74 2q91A1 GLU 88 HG3 -0.05 -0.08 0.05 -0.04 2.34 2.22 2q91A1 PHE 89 H 0.21 0.52 -0.39 -0.55 8.34 8.12 2q91A1 PHE 89 HA -0.03 0.15 0.75 -0.75 4.62 4.74 2q91A1 PHE 89 HB2 0.02 0.12 0.06 -0.04 3.15 3.31 2q91A1 PHE 89 HB3 0.01 -0.07 0.11 -0.04 3.06 3.08 2q91A1 PHE 89 HD2 0.01 0.08 -0.14 -0.04 7.28 7.19 2q91A1 PHE 89 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 2q91A1 PHE 89 HZ 0.01 -0.03 -0.05 -0.04 7.32 7.20 2q91A1 PHE 90 H 0.17 0.44 -0.26 -0.55 8.34 8.14 2q91A1 PHE 90 HA 0.03 0.04 0.31 -0.75 4.62 4.24 2q91A1 PHE 90 HB2 -0.02 0.12 0.21 -0.04 3.15 3.42 2q91A1 PHE 90 HB3 -0.05 -0.02 0.15 -0.04 3.06 3.10 2q91A1 PHE 90 HD2 -0.01 0.01 -0.01 -0.04 7.28 7.23 2q91A1 PHE 90 HE2 0.00 -0.03 -0.00 -0.04 7.38 7.31 2q91A1 PHE 90 HZ 0.00 -0.03 -0.00 -0.04 7.32 7.25 2q91A1 GLU 91 H -0.01 0.15 -0.17 -0.55 8.60 8.02 2q91A1 GLU 91 HA -0.13 0.13 0.54 -0.75 4.29 4.08 2q91A1 GLU 91 HB2 -0.35 0.08 0.09 -0.04 2.09 1.87 2q91A1 GLU 91 HB3 0.08 -0.01 0.12 -0.04 1.99 2.14 2q91A1 GLU 91 HG2 0.05 -0.05 0.00 -0.04 2.34 2.30 2q91A1 GLU 91 HG3 -0.10 0.01 0.06 -0.04 2.34 2.27 2q91A1 GLY 92 H 0.08 0.49 -0.42 -0.55 8.43 8.04 2q91A1 GLY 92 HA2 0.14 0.04 0.30 -0.51 4.01 3.99 2q91A1 GLY 92 HA3 0.12 0.09 0.59 -0.51 4.01 4.30 2q91A1 PHE 93 H 0.03 0.15 -0.28 -0.55 8.34 7.69 2q91A1 PHE 93 HA 0.13 0.11 0.31 -0.75 4.62 4.42 2q91A1 PHE 93 HB2 0.03 0.00 0.07 -0.04 3.15 3.21 2q91A1 PHE 93 HB3 0.04 0.10 -0.11 -0.04 3.06 3.05 2q91A1 PHE 93 HD2 -0.00 0.09 -0.28 -0.04 7.28 7.05 2q91A1 PHE 93 HE2 -0.01 0.06 -0.09 -0.04 7.38 7.30 2q91A1 PHE 93 HZ -0.00 -0.02 -0.06 -0.04 7.32 7.19 2q91A1 PRO 94 HA -0.50 0.33 0.59 -0.51 4.44 4.35 2q91A1 PRO 94 HB2 -0.10 -0.09 0.22 -0.04 2.28 2.28 2q91A1 PRO 94 HB3 -0.30 0.05 0.08 -0.04 2.02 1.81 2q91A1 PRO 94 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 2q91A1 PRO 94 HG3 -0.30 0.07 0.03 -0.04 2.03 1.78 2q91A1 PRO 94 HD2 0.20 0.09 0.14 -0.04 3.68 4.07 2q91A1 PRO 94 HD3 0.21 0.14 0.15 -0.04 3.65 4.10 2q91A1 ASP 95 H -0.62 0.39 0.29 -0.55 8.40 7.91 2q91A1 ASP 95 HA -0.26 0.18 0.73 -0.75 4.63 4.53 2q91A1 ASP 95 HB2 -1.00 0.00 0.06 -0.04 2.71 1.74 2q91A1 ASP 95 HB3 -0.36 -0.01 0.22 -0.04 2.70 2.51 2q91A1 LYS 96 H -0.05 0.30 0.03 -0.55 8.42 8.15 2q91A1 LYS 96 HA -0.06 0.05 0.56 -0.75 4.32 4.11 2q91A1 LYS 96 HB2 -0.13 0.13 -0.57 -0.04 1.87 1.25 2q91A1 LYS 96 HB3 -0.09 -0.10 -0.18 -0.04 1.79 1.39 2q91A1 LYS 96 HG2 -0.05 -0.03 -0.11 -0.04 1.46 1.23 2q91A1 LYS 96 HG3 -0.06 0.02 0.03 -0.04 1.46 1.40 2q91A1 LYS 96 HD2 -0.10 0.04 -0.06 -0.04 1.69 1.53 2q91A1 LYS 96 HD3 -0.07 -0.03 -0.08 -0.04 1.68 1.46 2q91A1 LYS 96 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.85 2q91A1 LYS 96 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.89 2q91A1 GLN 97 H -0.03 0.32 0.05 -0.55 8.47 8.27 2q91A1 GLN 97 HA 0.02 0.16 0.09 -0.75 4.36 3.88 2q91A1 GLN 97 HB2 0.01 0.02 0.09 -0.04 2.15 2.22 2q91A1 GLN 97 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 2q91A1 GLN 97 HG2 0.00 0.23 0.27 -0.04 2.40 2.86 2q91A1 GLN 97 HG3 -0.01 -0.03 -0.15 -0.04 2.39 2.16 2q91A1 GLN 97 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 2q91A1 GLN 97 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.66