============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 2 1.000 16.965 11.550 47.031 -99.200 -91.000 TRP 12 1.040 23.548 27.786 32.930 -99.200 -91.000 TRP6 12 1.020 24.138 30.048 32.625 -99.200 -91.000 PHE 19 1.000 23.298 16.461 32.802 -99.200 -91.000 HIS 35 0.900 5.974 24.152 36.388 -99.200 -91.000 TYR 40 0.840 10.214 14.736 34.513 -99.200 -91.000 HIS 46 0.900 5.272 6.056 19.918 -99.200 -91.000 TYR 56 0.840 12.203 22.536 28.753 -99.200 -91.000 HIS 66 0.900 7.539 8.132 16.264 -99.200 -91.000 TRP 68 1.040 3.795 9.834 21.287 -99.200 -91.000 TRP6 68 1.020 3.341 8.224 22.960 -99.200 -91.000 PHE 70 1.000 5.836 12.870 27.220 -99.200 -91.000 HIS 76 0.900 -0.784 13.629 32.864 -99.200 -91.000 TYR 88 0.840 14.695 8.235 37.185 -99.200 -91.000 TYR 98 0.840 23.800 15.361 45.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q3wA5 SER 2 HA -0.04 -0.02 0.12 -0.75 4.49 3.80 2q3wA5 SER 2 HB2 0.09 -0.04 0.09 -0.04 3.95 4.04 2q3wA5 SER 2 HB3 0.03 -0.01 0.05 -0.04 3.93 3.96 2q3wA5 PHE 3 H 0.27 0.10 0.04 -0.55 8.34 8.19 2q3wA5 PHE 3 HA 0.07 0.18 0.43 -0.75 4.62 4.55 2q3wA5 PHE 3 HB2 0.07 -0.04 0.05 -0.04 3.15 3.19 2q3wA5 PHE 3 HB3 0.17 -0.01 -0.20 -0.04 3.06 2.98 2q3wA5 PHE 3 HD2 0.05 -0.02 -0.26 -0.04 7.28 7.01 2q3wA5 PHE 3 HE2 0.02 0.02 -0.36 -0.04 7.38 7.02 2q3wA5 PHE 3 HZ 0.02 0.01 -0.12 -0.04 7.32 7.19 2q3wA5 GLU 4 H 0.11 0.45 0.24 -0.55 8.60 8.85 2q3wA5 GLU 4 HA 0.09 0.11 0.69 -0.75 4.29 4.43 2q3wA5 GLU 4 HB2 -0.01 -0.00 0.06 -0.04 2.09 2.10 2q3wA5 GLU 4 HB3 -0.00 0.04 -0.18 -0.04 1.99 1.80 2q3wA5 GLU 4 HG2 -0.10 -0.01 -0.27 -0.04 2.34 1.91 2q3wA5 GLU 4 HG3 -0.11 0.07 -0.01 -0.04 2.34 2.25 2q3wA5 LYS 5 H -0.45 0.11 0.13 -0.55 8.42 7.65 2q3wA5 LYS 5 HA -0.99 0.14 0.71 -0.75 4.32 3.42 2q3wA5 LYS 5 HB2 -0.81 -0.03 0.08 -0.04 1.87 1.07 2q3wA5 LYS 5 HB3 -0.32 -0.01 0.15 -0.04 1.79 1.56 2q3wA5 LYS 5 HG2 -0.22 0.05 -0.38 -0.04 1.46 0.87 2q3wA5 LYS 5 HG3 -0.28 0.02 0.01 -0.04 1.46 1.17 2q3wA5 LYS 5 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.51 2q3wA5 LYS 5 HD3 -0.10 0.00 -0.05 -0.04 1.68 1.49 2q3wA5 LYS 5 HE2 -0.07 0.04 -0.21 -0.04 2.99 2.72 2q3wA5 LYS 5 HE3 -0.05 -0.03 -0.13 -0.04 2.99 2.73 2q3wA5 ILE 6 H -0.23 0.64 0.52 -0.55 8.25 8.63 2q3wA5 ILE 6 HA -0.12 0.23 1.07 -0.75 4.18 4.61 2q3wA5 ILE 6 HB -0.12 -0.03 -0.06 -0.04 1.89 1.64 2q3wA5 ILE 6 HG12 -0.05 -0.03 -0.16 -0.04 1.49 1.20 2q3wA5 ILE 6 HG13 -0.05 0.14 -0.13 -0.04 1.21 1.13 2q3wA5 ILE 6 HG23 -0.16 0.02 -0.17 -0.04 0.93 0.57 2q3wA5 ILE 6 HD13 -0.06 -0.02 -0.31 -0.04 0.88 0.44 2q3wA5 CYS 7 H -0.20 0.33 0.31 -0.55 8.50 8.39 2q3wA5 CYS 7 HA -0.33 0.20 0.77 -0.75 4.58 4.46 2q3wA5 CYS 7 HB2 -0.35 -0.03 -0.14 -0.04 2.97 2.41 2q3wA5 CYS 7 HB3 -0.69 0.02 0.09 -0.04 2.97 2.35 2q3wA5 SER 8 H -0.12 0.29 0.23 -0.55 8.46 8.32 2q3wA5 SER 8 HA -0.03 0.08 0.96 -0.75 4.49 4.75 2q3wA5 SER 8 HB2 0.01 0.16 0.21 -0.04 3.95 4.29 2q3wA5 SER 8 HB3 -0.01 0.05 -0.04 -0.04 3.93 3.89 2q3wA5 LEU 9 H -0.01 0.64 0.25 -0.55 8.37 8.71 2q3wA5 LEU 9 HA 0.01 0.23 0.44 -0.75 4.35 4.28 2q3wA5 LEU 9 HB2 -0.06 -0.00 0.15 -0.04 1.64 1.68 2q3wA5 LEU 9 HB3 -0.12 0.02 0.06 -0.04 1.64 1.56 2q3wA5 LEU 9 HG -0.02 -0.02 -0.18 -0.04 1.64 1.38 2q3wA5 LEU 9 HD13 -0.05 0.00 -0.02 -0.04 0.93 0.81 2q3wA5 LEU 9 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.77 2q3wA5 ASP 10 H 0.05 0.07 -0.13 -0.55 8.40 7.84 2q3wA5 ASP 10 HA 0.32 0.13 0.43 -0.75 4.63 4.75 2q3wA5 ASP 10 HB2 0.10 -0.06 0.05 -0.04 2.71 2.76 2q3wA5 ASP 10 HB3 0.18 0.06 -0.06 -0.04 2.70 2.84 2q3wA5 ASP 11 H 0.13 0.05 -0.41 -0.55 8.40 7.62 2q3wA5 ASP 11 HA 0.20 0.10 0.49 -0.75 4.63 4.66 2q3wA5 ASP 11 HB2 0.04 0.02 0.09 -0.04 2.71 2.82 2q3wA5 ASP 11 HB3 0.39 0.05 0.09 -0.04 2.70 3.19 2q3wA5 ILE 12 H 0.29 0.35 -0.58 -0.55 8.25 7.76 2q3wA5 ILE 12 HA 0.28 0.03 0.50 -0.75 4.18 4.24 2q3wA5 ILE 12 HB 0.39 0.09 -0.41 -0.04 1.89 1.92 2q3wA5 ILE 12 HG12 0.23 0.07 -0.32 -0.04 1.49 1.43 2q3wA5 ILE 12 HG13 0.24 0.01 -0.20 -0.04 1.21 1.22 2q3wA5 ILE 12 HG23 0.07 -0.00 -0.15 -0.04 0.93 0.80 2q3wA5 ILE 12 HD13 0.26 -0.03 -0.37 -0.04 0.88 0.70 2q3wA5 TRP 13 H 0.39 0.10 0.02 -0.55 7.97 7.94 2q3wA5 TRP 13 HA 0.05 0.22 0.77 -0.75 4.62 4.91 2q3wA5 TRP 13 HB2 0.05 0.01 0.02 -0.04 3.23 3.27 2q3wA5 TRP 13 HB3 0.03 -0.03 0.11 -0.04 3.23 3.30 2q3wA5 TRP 13 HD1 0.05 -0.11 -0.46 -0.04 7.22 6.66 2q3wA5 TRP 13 HE1 0.03 0.05 0.04 -0.04 10.20 10.28 2q3wA5 TRP 13 HE3 0.02 0.01 0.01 -0.04 7.59 7.59 2q3wA5 TRP 13 HZ2 0.02 -0.02 -0.01 -0.04 7.44 7.39 2q3wA5 TRP 13 HZ3 0.01 -0.01 -0.00 -0.04 7.13 7.09 2q3wA5 TRP 13 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.14 2q3wA5 VAL 14 H 0.17 0.10 0.11 -0.55 8.24 8.06 2q3wA5 VAL 14 HA 0.14 0.12 0.33 -0.75 4.13 3.97 2q3wA5 VAL 14 HB 0.09 -0.02 0.10 -0.04 2.12 2.25 2q3wA5 VAL 14 HG13 0.06 -0.01 -0.24 -0.04 0.97 0.74 2q3wA5 VAL 14 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 2q3wA5 GLY 15 H 0.17 0.74 0.33 -0.55 8.43 9.12 2q3wA5 GLY 15 HA2 -0.08 -0.16 0.37 -0.51 4.01 3.63 2q3wA5 GLY 15 HA3 0.01 0.13 0.76 -0.51 4.01 4.40 2q3wA5 GLU 16 H 0.24 0.47 0.01 -0.55 8.60 8.78 2q3wA5 GLU 16 HA 0.26 0.22 1.02 -0.75 4.29 5.04 2q3wA5 GLU 16 HB2 0.22 0.02 -0.01 -0.04 2.09 2.28 2q3wA5 GLU 16 HB3 0.16 0.06 0.02 -0.04 1.99 2.20 2q3wA5 GLU 16 HG2 0.09 0.07 -0.14 -0.04 2.34 2.32 2q3wA5 GLU 16 HG3 0.16 0.03 -0.29 -0.04 2.34 2.20 2q3wA5 MET 17 H 0.22 0.34 0.23 -0.55 8.47 8.71 2q3wA5 MET 17 HA 0.14 0.28 0.99 -0.75 4.52 5.17 2q3wA5 MET 17 HB2 0.00 0.01 -0.10 -0.04 2.15 2.03 2q3wA5 MET 17 HB3 -0.17 -0.07 -0.16 -0.04 2.03 1.59 2q3wA5 MET 17 HG2 0.20 -0.03 -0.03 -0.04 2.63 2.73 2q3wA5 MET 17 HG3 0.07 0.04 -0.16 -0.04 2.56 2.47 2q3wA5 MET 17 HE3 0.10 -0.01 -0.38 -0.04 2.10 1.77 2q3wA5 GLU 18 H 0.18 0.77 0.31 -0.55 8.60 9.32 2q3wA5 GLU 18 HA -0.00 0.06 0.54 -0.75 4.29 4.13 2q3wA5 GLU 18 HB2 0.07 0.08 -0.25 -0.04 2.09 1.96 2q3wA5 GLU 18 HB3 0.21 -0.03 -0.08 -0.04 1.99 2.05 2q3wA5 GLU 18 HG2 -0.33 0.01 0.03 -0.04 2.34 2.00 2q3wA5 GLU 18 HG3 -0.62 0.19 -0.04 -0.04 2.34 1.83 2q3wA5 THR 19 H -0.12 0.14 0.17 -0.55 8.28 7.92 2q3wA5 THR 19 HA 0.04 0.29 0.83 -0.75 4.39 4.80 2q3wA5 THR 19 HB -0.10 0.01 0.12 -0.04 4.32 4.31 2q3wA5 THR 19 HG23 -0.02 -0.00 -0.12 -0.04 1.22 1.03 2q3wA5 PHE 20 H 0.18 0.55 0.41 -0.55 8.34 8.93 2q3wA5 PHE 20 HA -0.02 0.15 0.76 -0.75 4.62 4.76 2q3wA5 PHE 20 HB2 -0.03 -0.04 -0.04 -0.04 3.15 3.00 2q3wA5 PHE 20 HB3 -0.03 0.10 0.07 -0.04 3.06 3.16 2q3wA5 PHE 20 HD2 -0.00 0.07 -0.06 -0.04 7.28 7.24 2q3wA5 PHE 20 HE2 0.03 -0.02 -0.06 -0.04 7.38 7.28 2q3wA5 PHE 20 HZ 0.05 0.18 -0.17 -0.04 7.32 7.34 2q3wA5 GLU 21 H 0.11 0.22 0.18 -0.55 8.60 8.57 2q3wA5 GLU 21 HA 0.00 0.21 1.12 -0.75 4.29 4.88 2q3wA5 GLU 21 HB2 0.01 -0.00 0.09 -0.04 2.09 2.15 2q3wA5 GLU 21 HB3 -0.01 0.08 0.00 -0.04 1.99 2.03 2q3wA5 GLU 21 HG2 -0.01 0.01 -0.14 -0.04 2.34 2.16 2q3wA5 GLU 21 HG3 -0.01 -0.06 -0.29 -0.04 2.34 1.94 2q3wA5 THR 22 H -0.05 0.36 0.15 -0.55 8.28 8.20 2q3wA5 THR 22 HA -0.06 0.24 0.69 -0.75 4.39 4.50 2q3wA5 THR 22 HB -0.08 -0.03 0.19 -0.04 4.32 4.35 2q3wA5 THR 22 HG23 -0.17 0.11 -0.04 -0.04 1.22 1.08 2q3wA5 SER 23 H -0.05 0.18 0.16 -0.55 8.46 8.20 2q3wA5 SER 23 HA -0.02 0.17 0.50 -0.75 4.49 4.38 2q3wA5 SER 23 HB2 -0.02 0.03 0.09 -0.04 3.95 4.01 2q3wA5 SER 23 HB3 -0.03 0.05 0.11 -0.04 3.93 4.02 2q3wA5 ASP 24 H -0.03 -0.01 -0.13 -0.55 8.40 7.67 2q3wA5 ASP 24 HA -0.02 0.31 0.92 -0.75 4.63 5.09 2q3wA5 ASP 24 HB2 -0.01 0.06 0.13 -0.04 2.71 2.84 2q3wA5 ASP 24 HB3 -0.02 -0.00 0.01 -0.04 2.70 2.65 2q3wA5 GLY 25 H -0.03 0.19 -0.43 -0.55 8.43 7.62 2q3wA5 GLY 25 HA2 -0.02 0.07 0.19 -0.51 4.01 3.74 2q3wA5 GLY 25 HA3 -0.01 0.17 0.55 -0.51 4.01 4.21 2q3wA5 THR 26 H -0.04 -0.07 -0.17 -0.55 8.28 7.45 2q3wA5 THR 26 HA -0.00 0.13 0.52 -0.75 4.39 4.28 2q3wA5 THR 26 HB -0.12 -0.12 0.06 -0.04 4.32 4.10 2q3wA5 THR 26 HG23 -0.06 0.04 -0.20 -0.04 1.22 0.96 2q3wA5 GLU 27 H 0.01 0.15 0.22 -0.55 8.60 8.42 2q3wA5 GLU 27 HA -0.02 0.21 0.74 -0.75 4.29 4.48 2q3wA5 GLU 27 HB2 0.01 -0.13 0.17 -0.04 2.09 2.10 2q3wA5 GLU 27 HB3 0.00 0.00 0.04 -0.04 1.99 1.99 2q3wA5 GLU 27 HG2 -0.01 0.04 -0.06 -0.04 2.34 2.26 2q3wA5 GLU 27 HG3 -0.01 0.14 0.03 -0.04 2.34 2.46 2q3wA5 VAL 28 H 0.00 0.56 0.32 -0.55 8.24 8.57 2q3wA5 VAL 28 HA 0.05 0.33 0.96 -0.75 4.13 4.72 2q3wA5 VAL 28 HB -0.07 -0.03 -0.02 -0.04 2.12 1.97 2q3wA5 VAL 28 HG13 -0.06 0.01 -0.26 -0.04 0.97 0.62 2q3wA5 VAL 28 HG23 -0.58 0.02 -0.37 -0.04 0.95 -0.01 2q3wA5 LEU 29 H 0.15 0.53 -0.13 -0.55 8.37 8.37 2q3wA5 LEU 29 HA 0.11 0.17 0.72 -0.75 4.35 4.59 2q3wA5 LEU 29 HB2 0.06 -0.06 -0.12 -0.04 1.64 1.47 2q3wA5 LEU 29 HB3 0.15 0.03 -0.08 -0.04 1.64 1.70 2q3wA5 LEU 29 HG 0.08 0.09 -0.51 -0.04 1.64 1.27 2q3wA5 LEU 29 HD13 0.02 -0.03 -0.32 -0.04 0.93 0.56 2q3wA5 LEU 29 HD23 -0.01 -0.00 -0.24 -0.04 0.89 0.60 2q3wA5 ILE 30 H 0.22 0.60 0.21 -0.55 8.25 8.74 2q3wA5 ILE 30 HA 0.06 0.34 0.89 -0.75 4.18 4.72 2q3wA5 ILE 30 HB 0.13 -0.01 0.02 -0.04 1.89 1.98 2q3wA5 ILE 30 HG12 0.11 0.02 -0.16 -0.04 1.49 1.42 2q3wA5 ILE 30 HG13 -0.16 -0.06 -0.15 -0.04 1.21 0.80 2q3wA5 ILE 30 HG23 -0.01 0.02 -0.14 -0.04 0.93 0.75 2q3wA5 ILE 30 HD13 -0.03 0.00 -0.22 -0.04 0.88 0.59 2q3wA5 VAL 31 H 0.08 0.60 0.21 -0.55 8.24 8.58 2q3wA5 VAL 31 HA 0.08 0.22 0.82 -0.75 4.13 4.49 2q3wA5 VAL 31 HB 0.12 0.00 0.04 -0.04 2.12 2.23 2q3wA5 VAL 31 HG13 -0.42 -0.03 -0.25 -0.04 0.97 0.23 2q3wA5 VAL 31 HG23 0.16 0.05 -0.40 -0.04 0.95 0.71 2q3wA5 ASN 32 H 0.21 0.80 0.13 -0.55 8.53 9.12 2q3wA5 ASN 32 HA 0.12 0.08 0.64 -0.75 4.76 4.85 2q3wA5 ASN 32 HB2 0.14 0.04 -0.20 -0.04 2.88 2.81 2q3wA5 ASN 32 HB3 0.18 0.17 -0.15 -0.04 2.79 2.95 2q3wA5 ASN 32 HD21 0.01 -0.06 -0.09 -0.04 7.03 6.86 2q3wA5 ASN 32 HD22 0.10 0.33 -0.16 -0.04 7.74 7.98 2q3wA5 SER 33 H 0.15 0.60 -0.08 -0.55 8.46 8.58 2q3wA5 SER 33 HA 0.27 0.00 0.58 -0.75 4.49 4.59 2q3wA5 SER 33 HB2 0.27 0.08 -0.14 -0.04 3.95 4.12 2q3wA5 SER 33 HB3 0.19 0.45 -0.18 -0.04 3.93 4.35 2q3wA5 GLU 34 H 0.07 0.11 0.14 -0.55 8.60 8.38 2q3wA5 GLU 34 HA 0.02 0.14 0.49 -0.75 4.29 4.19 2q3wA5 GLU 34 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 2q3wA5 GLU 34 HB3 -0.01 -0.07 0.11 -0.04 1.99 1.97 2q3wA5 GLU 34 HG2 -0.02 0.04 -0.17 -0.04 2.34 2.15 2q3wA5 GLU 34 HG3 0.00 0.02 0.02 -0.04 2.34 2.35 2q3wA5 GLU 35 H -0.11 -0.02 -0.04 -0.55 8.60 7.88 2q3wA5 GLU 35 HA -0.17 0.23 0.74 -0.75 4.29 4.34 2q3wA5 GLU 35 HB2 -0.83 -0.06 0.03 -0.04 2.09 1.19 2q3wA5 GLU 35 HB3 -0.60 0.06 0.01 -0.04 1.99 1.42 2q3wA5 GLU 35 HG2 -0.11 0.05 -0.07 -0.04 2.34 2.17 2q3wA5 GLU 35 HG3 -0.10 -0.09 -0.00 -0.04 2.34 2.11 2q3wA5 HIS 36 H -0.08 -0.04 -0.32 -0.55 8.41 7.42 2q3wA5 HIS 36 HA 0.05 0.24 0.87 -0.75 4.63 5.04 2q3wA5 HIS 36 HB2 0.10 0.05 -0.01 -0.04 3.26 3.36 2q3wA5 HIS 36 HB3 0.07 0.12 0.12 -0.04 3.20 3.47 2q3wA5 HIS 36 HD2 0.05 0.13 -0.13 -0.04 6.97 6.97 2q3wA5 HIS 36 HE1 0.07 0.02 -0.02 -0.04 7.75 7.77 2q3wA5 GLY 37 H 0.04 0.15 -0.29 -0.55 8.43 7.78 2q3wA5 GLY 37 HA2 0.04 0.04 0.30 -0.51 4.01 3.88 2q3wA5 GLY 37 HA3 0.05 0.03 0.26 -0.51 4.01 3.84 2q3wA5 VAL 38 H 0.04 0.06 0.15 -0.55 8.24 7.94 2q3wA5 VAL 38 HA 0.06 0.14 0.65 -0.75 4.13 4.23 2q3wA5 VAL 38 HB 0.02 -0.04 0.05 -0.04 2.12 2.10 2q3wA5 VAL 38 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.68 2q3wA5 VAL 38 HG23 0.03 -0.02 -0.06 -0.04 0.95 0.86 2q3wA5 LYS 39 H 0.04 0.45 0.38 -0.55 8.42 8.74 2q3wA5 LYS 39 HA -0.10 0.16 0.84 -0.75 4.32 4.46 2q3wA5 LYS 39 HB2 0.12 -0.08 0.07 -0.04 1.87 1.94 2q3wA5 LYS 39 HB3 -0.32 0.01 0.02 -0.04 1.79 1.45 2q3wA5 LYS 39 HG2 0.12 0.08 -0.30 -0.04 1.46 1.32 2q3wA5 LYS 39 HG3 0.21 0.20 -0.01 -0.04 1.46 1.82 2q3wA5 LYS 39 HD2 0.01 0.05 -0.04 -0.04 1.69 1.67 2q3wA5 LYS 39 HD3 0.10 0.06 -0.06 -0.04 1.68 1.74 2q3wA5 LYS 39 HE2 0.20 0.02 -0.20 -0.04 2.99 2.97 2q3wA5 LYS 39 HE3 -0.07 -0.06 -0.02 -0.04 2.99 2.80 2q3wA5 ALA 40 H -0.40 0.35 0.20 -0.55 8.40 8.00 2q3wA5 ALA 40 HA -0.08 0.21 0.81 -0.75 4.34 4.53 2q3wA5 ALA 40 HB3 -0.01 0.05 -0.15 -0.04 1.41 1.25 2q3wA5 TYR 41 H 0.16 0.28 0.15 -0.55 8.29 8.34 2q3wA5 TYR 41 HA 0.09 0.32 0.91 -0.75 4.56 5.12 2q3wA5 TYR 41 HB2 0.01 0.00 -0.06 -0.04 3.06 2.97 2q3wA5 TYR 41 HB3 -0.04 -0.09 0.10 -0.04 2.98 2.92 2q3wA5 TYR 41 HD2 -0.02 0.10 -0.28 -0.04 7.15 6.90 2q3wA5 TYR 41 HE2 0.01 0.08 -0.25 -0.04 6.85 6.65 2q3wA5 GLN 42 H 0.13 0.19 0.20 -0.55 8.47 8.44 2q3wA5 GLN 42 HA 0.35 0.18 0.67 -0.75 4.36 4.81 2q3wA5 GLN 42 HB2 0.06 -0.02 0.12 -0.04 2.15 2.27 2q3wA5 GLN 42 HB3 0.03 -0.02 0.20 -0.04 2.02 2.18 2q3wA5 GLN 42 HG2 -0.03 -0.08 0.17 -0.04 2.40 2.41 2q3wA5 GLN 42 HG3 -0.04 0.32 -0.16 -0.04 2.39 2.47 2q3wA5 GLN 42 HE21 -0.02 0.52 0.28 -0.04 6.97 7.72 2q3wA5 GLN 42 HE22 -0.03 0.30 -0.06 -0.04 7.69 7.86 2q3wA5 ALA 43 H 0.09 0.31 0.14 -0.55 8.40 8.40 2q3wA5 ALA 43 HA 0.04 0.13 0.36 -0.75 4.34 4.12 2q3wA5 ALA 43 HB3 0.02 -0.03 -0.21 -0.04 1.41 1.15 2q3wA5 MET 44 H 0.01 0.09 0.03 -0.55 8.47 8.05 2q3wA5 MET 44 HA -0.03 0.01 0.49 -0.75 4.52 4.24 2q3wA5 MET 44 HB2 -0.02 0.04 0.02 -0.04 2.15 2.16 2q3wA5 MET 44 HB3 -0.04 0.06 -0.04 -0.04 2.03 1.97 2q3wA5 MET 44 HG2 -0.01 -0.07 -0.01 -0.04 2.63 2.51 2q3wA5 MET 44 HG3 -0.02 0.06 -0.04 -0.04 2.56 2.53 2q3wA5 MET 44 HE3 -0.02 0.03 -0.10 -0.04 2.10 1.97 2q3wA5 CYS 45 H -0.05 0.63 0.40 -0.55 8.50 8.93 2q3wA5 CYS 45 HA -0.11 0.08 0.46 -0.75 4.58 4.26 2q3wA5 CYS 45 HB2 -0.04 0.00 0.22 -0.04 2.97 3.11 2q3wA5 CYS 45 HB3 -0.09 0.25 0.28 -0.04 2.97 3.37 2q3wA5 PRO 46 HA -0.03 0.37 0.51 -0.51 4.44 4.79 2q3wA5 PRO 46 HB2 0.16 -0.09 -0.13 -0.04 2.28 2.17 2q3wA5 PRO 46 HB3 0.05 0.10 -0.17 -0.04 2.02 1.96 2q3wA5 PRO 46 HG2 0.41 -0.05 -0.01 -0.04 2.03 2.35 2q3wA5 PRO 46 HG3 0.08 0.09 -0.11 -0.04 2.03 2.05 2q3wA5 PRO 46 HD2 -0.07 0.01 0.16 -0.04 3.68 3.74 2q3wA5 PRO 46 HD3 -0.15 0.22 0.10 -0.04 3.65 3.77 2q3wA5 HIS 47 H -0.34 0.00 -0.22 -0.55 8.41 7.31 2q3wA5 HIS 47 HA -0.44 0.06 0.37 -0.75 4.63 3.87 2q3wA5 HIS 47 HB2 -3.10 -0.03 0.06 -0.04 3.26 0.16 2q3wA5 HIS 47 HB3 -1.06 -0.11 0.10 -0.04 3.20 2.09 2q3wA5 HIS 47 HD2 -0.12 0.01 0.02 -0.04 6.97 6.84 2q3wA5 HIS 47 HE1 -0.52 0.03 -0.05 -0.04 7.75 7.16 2q3wA5 GLN 48 H -0.27 0.06 -0.03 -0.55 8.47 7.69 2q3wA5 GLN 48 HA -0.19 0.25 0.63 -0.75 4.36 4.30 2q3wA5 GLN 48 HB2 -0.19 -0.10 -0.12 -0.04 2.15 1.70 2q3wA5 GLN 48 HB3 -0.15 0.01 -0.03 -0.04 2.02 1.81 2q3wA5 GLN 48 HG2 -0.38 0.19 -0.04 -0.04 2.40 2.13 2q3wA5 GLN 48 HG3 -1.07 -0.11 -0.43 -0.04 2.39 0.74 2q3wA5 GLN 48 HE21 -0.21 0.01 -0.05 -0.04 6.97 6.67 2q3wA5 GLN 48 HE22 -0.67 -0.00 -0.09 -0.04 7.69 6.89 2q3wA5 GLU 49 H -0.09 0.18 0.04 -0.55 8.60 8.18 2q3wA5 GLU 49 HA -0.06 0.08 0.34 -0.75 4.29 3.90 2q3wA5 GLU 49 HB2 -0.05 0.00 0.22 -0.04 2.09 2.23 2q3wA5 GLU 49 HB3 -0.04 -0.00 0.08 -0.04 1.99 1.99 2q3wA5 GLU 49 HG2 -0.06 -0.03 0.08 -0.04 2.34 2.29 2q3wA5 GLU 49 HG3 -0.04 0.02 0.06 -0.04 2.34 2.34 2q3wA5 ILE 50 H -0.06 0.48 0.44 -0.55 8.25 8.56 2q3wA5 ILE 50 HA -0.04 0.18 0.78 -0.75 4.18 4.34 2q3wA5 ILE 50 HB -0.06 -0.05 0.07 -0.04 1.89 1.81 2q3wA5 ILE 50 HG12 -0.06 -0.07 -0.83 -0.04 1.49 0.49 2q3wA5 ILE 50 HG13 -0.07 -0.08 -0.17 -0.04 1.21 0.85 2q3wA5 ILE 50 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.68 2q3wA5 ILE 50 HD13 -0.05 0.05 -0.02 -0.04 0.88 0.82 2q3wA5 LEU 51 H -0.03 0.21 0.06 -0.55 8.37 8.06 2q3wA5 LEU 51 HA -0.02 0.14 0.40 -0.75 4.35 4.11 2q3wA5 LEU 51 HB2 -0.02 0.03 0.16 -0.04 1.64 1.77 2q3wA5 LEU 51 HB3 -0.02 -0.05 0.00 -0.04 1.64 1.53 2q3wA5 LEU 51 HG -0.02 -0.00 -0.02 -0.04 1.64 1.55 2q3wA5 LEU 51 HD13 -0.03 0.03 -0.01 -0.04 0.93 0.87 2q3wA5 LEU 51 HD23 -0.02 0.00 -0.14 -0.04 0.89 0.70 2q3wA5 LEU 52 H -0.03 0.79 0.43 -0.55 8.37 9.01 2q3wA5 LEU 52 HA 0.00 -0.09 0.36 -0.75 4.35 3.87 2q3wA5 LEU 52 HB2 -0.04 0.12 0.04 -0.04 1.64 1.72 2q3wA5 LEU 52 HB3 -0.03 -0.01 -0.10 -0.04 1.64 1.47 2q3wA5 LEU 52 HG -0.07 0.04 0.01 -0.04 1.64 1.58 2q3wA5 LEU 52 HD13 -0.27 0.03 -0.11 -0.04 0.93 0.54 2q3wA5 LEU 52 HD23 0.05 -0.04 -0.02 -0.04 0.89 0.83 2q3wA5 SER 53 H -0.01 0.04 -0.47 -0.55 8.46 7.49 2q3wA5 SER 53 HA 0.02 0.11 0.29 -0.75 4.49 4.16 2q3wA5 SER 53 HB2 -0.02 0.05 0.09 -0.04 3.95 4.02 2q3wA5 SER 53 HB3 -0.01 -0.05 -0.02 -0.04 3.93 3.81 2q3wA5 GLU 54 H -0.00 0.63 -0.32 -0.55 8.60 8.36 2q3wA5 GLU 54 HA -0.00 0.17 0.74 -0.75 4.29 4.45 2q3wA5 GLU 54 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 2q3wA5 GLU 54 HB3 -0.01 -0.02 0.14 -0.04 1.99 2.06 2q3wA5 GLU 54 HG2 -0.02 0.05 -0.00 -0.04 2.34 2.33 2q3wA5 GLU 54 HG3 -0.02 -0.10 -0.02 -0.04 2.34 2.17 2q3wA5 GLY 55 H 0.03 0.48 -0.26 -0.55 8.43 8.13 2q3wA5 GLY 55 HA2 0.03 0.03 0.71 -0.51 4.01 4.28 2q3wA5 GLY 55 HA3 0.05 -0.01 0.48 -0.51 4.01 4.03 2q3wA5 SER 56 H 0.08 0.57 0.28 -0.55 8.46 8.85 2q3wA5 SER 56 HA 0.09 0.27 0.93 -0.75 4.49 5.03 2q3wA5 SER 56 HB2 0.08 -0.04 0.03 -0.04 3.95 3.97 2q3wA5 SER 56 HB3 0.06 0.02 0.00 -0.04 3.93 3.97 2q3wA5 TYR 57 H 0.16 0.26 0.09 -0.55 8.29 8.25 2q3wA5 TYR 57 HA 0.07 0.23 0.84 -0.75 4.56 4.95 2q3wA5 TYR 57 HB2 0.07 0.04 -0.20 -0.04 3.06 2.94 2q3wA5 TYR 57 HB3 0.06 0.04 0.07 -0.04 2.98 3.11 2q3wA5 TYR 57 HD2 0.08 0.11 -0.38 -0.04 7.15 6.92 2q3wA5 TYR 57 HE2 0.10 -0.03 -0.47 -0.04 6.85 6.41 2q3wA5 GLU 58 H 0.15 0.76 0.22 -0.55 8.60 9.18 2q3wA5 GLU 58 HA -0.18 0.11 0.78 -0.75 4.29 4.24 2q3wA5 GLU 58 HB2 0.03 -0.02 -0.08 -0.04 2.09 1.97 2q3wA5 GLU 58 HB3 -0.00 0.01 -0.05 -0.04 1.99 1.90 2q3wA5 GLU 58 HG2 -0.04 -0.03 0.14 -0.04 2.34 2.37 2q3wA5 GLU 58 HG3 -0.02 0.13 -0.04 -0.04 2.34 2.37 2q3wA5 GLY 59 H -0.11 0.18 0.16 -0.55 8.43 8.12 2q3wA5 GLY 59 HA2 -0.02 0.03 0.36 -0.51 4.01 3.88 2q3wA5 GLY 59 HA3 0.00 0.12 0.37 -0.51 4.01 3.99 2q3wA5 GLY 60 H -0.04 0.08 -0.14 -0.55 8.43 7.78 2q3wA5 GLY 60 HA2 0.27 -0.08 0.28 -0.51 4.01 3.98 2q3wA5 GLY 60 HA3 0.15 0.10 0.46 -0.51 4.01 4.22 2q3wA5 VAL 61 H 0.17 0.39 -0.60 -0.55 8.24 7.65 2q3wA5 VAL 61 HA 0.18 0.25 1.10 -0.75 4.13 4.90 2q3wA5 VAL 61 HB 0.11 0.07 0.06 -0.04 2.12 2.32 2q3wA5 VAL 61 HG13 0.09 0.00 -0.16 -0.04 0.97 0.86 2q3wA5 VAL 61 HG23 0.08 0.04 -0.13 -0.04 0.95 0.91 2q3wA5 ILE 62 H 0.18 0.65 0.27 -0.55 8.25 8.80 2q3wA5 ILE 62 HA 0.22 0.23 0.90 -0.75 4.18 4.78 2q3wA5 ILE 62 HB 0.13 -0.06 -0.02 -0.04 1.89 1.90 2q3wA5 ILE 62 HG12 -0.43 0.04 -0.19 -0.04 1.49 0.86 2q3wA5 ILE 62 HG13 -0.03 -0.11 -0.29 -0.04 1.21 0.73 2q3wA5 ILE 62 HG23 0.05 0.01 -0.21 -0.04 0.93 0.74 2q3wA5 ILE 62 HD13 -0.19 0.00 -0.25 -0.04 0.88 0.41 2q3wA5 THR 63 H 0.15 0.93 0.28 -0.55 8.28 9.09 2q3wA5 THR 63 HA 0.17 0.26 0.99 -0.75 4.39 5.05 2q3wA5 THR 63 HB 0.10 -0.13 0.08 -0.04 4.32 4.34 2q3wA5 THR 63 HG23 0.09 0.06 -0.12 -0.04 1.22 1.21 2q3wA5 CYS 64 H 0.24 0.63 0.21 -0.55 8.50 9.03 2q3wA5 CYS 64 HA 0.09 0.09 0.52 -0.75 4.58 4.54 2q3wA5 CYS 64 HB2 0.21 0.10 0.14 -0.04 2.97 3.38 2q3wA5 CYS 64 HB3 0.18 -0.15 0.18 -0.04 2.97 3.15 2q3wA5 ARG 65 H 0.02 0.18 0.12 -0.55 8.46 8.23 2q3wA5 ARG 65 HA 0.02 0.21 0.66 -0.75 4.34 4.47 2q3wA5 ARG 65 HB2 -0.01 0.04 0.15 -0.04 1.90 2.04 2q3wA5 ARG 65 HB3 0.01 0.14 0.10 -0.04 1.80 2.01 2q3wA5 ARG 65 HG2 -0.02 -0.11 -0.16 -0.04 1.67 1.34 2q3wA5 ARG 65 HG3 -0.05 -0.02 -0.40 -0.04 1.67 1.16 2q3wA5 ARG 65 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2q3wA5 ARG 65 HD3 -0.01 0.41 -0.02 -0.04 3.22 3.55 2q3wA5 ALA 66 H -0.05 -0.08 -0.23 -0.55 8.40 7.49 2q3wA5 ALA 66 HA -0.23 0.34 0.91 -0.75 4.34 4.61 2q3wA5 ALA 66 HB3 -0.32 -0.00 -0.02 -0.04 1.41 1.03 2q3wA5 HIS 67 H 0.02 -0.13 0.01 -0.55 8.41 7.76 2q3wA5 HIS 67 HA 0.11 0.27 0.60 -0.75 4.63 4.85 2q3wA5 HIS 67 HB2 0.23 -0.08 0.02 -0.04 3.26 3.40 2q3wA5 HIS 67 HB3 0.22 0.06 0.14 -0.04 3.20 3.58 2q3wA5 HIS 67 HD2 0.08 0.03 -0.01 -0.04 6.97 7.03 2q3wA5 HIS 67 HE1 -0.16 -0.01 -0.13 -0.04 7.75 7.40 2q3wA5 LEU 68 H 0.13 0.07 -0.04 -0.55 8.37 7.98 2q3wA5 LEU 68 HA 0.15 0.26 0.35 -0.75 4.35 4.35 2q3wA5 LEU 68 HB2 0.13 0.10 -0.40 -0.04 1.64 1.42 2q3wA5 LEU 68 HB3 0.09 -0.01 0.16 -0.04 1.64 1.83 2q3wA5 LEU 68 HG 0.07 0.05 -0.02 -0.04 1.64 1.70 2q3wA5 LEU 68 HD13 0.05 0.01 -0.20 -0.04 0.93 0.75 2q3wA5 LEU 68 HD23 0.05 -0.00 -0.08 -0.04 0.89 0.82 2q3wA5 TRP 69 H 0.49 -0.15 -0.24 -0.55 7.97 7.52 2q3wA5 TRP 69 HA -0.13 0.27 0.72 -0.75 4.62 4.73 2q3wA5 TRP 69 HB2 0.15 -0.18 0.12 -0.04 3.23 3.28 2q3wA5 TRP 69 HB3 -0.09 0.05 0.03 -0.04 3.23 3.17 2q3wA5 TRP 69 HD1 0.01 0.17 -0.15 -0.04 7.22 7.21 2q3wA5 TRP 69 HE1 -0.51 0.04 -0.01 -0.04 10.20 9.68 2q3wA5 TRP 69 HE3 0.15 0.03 -0.02 -0.04 7.59 7.71 2q3wA5 TRP 69 HZ2 -0.70 0.04 -0.01 -0.04 7.44 6.74 2q3wA5 TRP 69 HZ3 0.07 -0.00 -0.08 -0.04 7.13 7.08 2q3wA5 TRP 69 HH2 -0.06 -0.02 -0.04 -0.04 7.19 7.03 2q3wA5 THR 70 H -0.30 0.39 0.29 -0.55 8.28 8.11 2q3wA5 THR 70 HA 0.02 0.30 1.18 -0.75 4.39 5.14 2q3wA5 THR 70 HB -0.02 0.02 0.08 -0.04 4.32 4.36 2q3wA5 THR 70 HG23 0.03 0.08 -0.12 -0.04 1.22 1.17 2q3wA5 PHE 71 H 0.15 0.70 0.37 -0.55 8.34 9.00 2q3wA5 PHE 71 HA 0.02 0.27 0.96 -0.75 4.62 5.11 2q3wA5 PHE 71 HB2 -0.05 -0.07 -0.15 -0.04 3.15 2.84 2q3wA5 PHE 71 HB3 -0.08 0.07 -0.22 -0.04 3.06 2.79 2q3wA5 PHE 71 HD2 0.02 0.13 -0.42 -0.04 7.28 6.97 2q3wA5 PHE 71 HE2 0.15 -0.10 -0.25 -0.04 7.38 7.13 2q3wA5 PHE 71 HZ 0.40 -0.10 -0.11 -0.04 7.32 7.48 2q3wA5 ASN 72 H 0.16 0.53 0.11 -0.55 8.53 8.78 2q3wA5 ASN 72 HA 0.11 0.25 0.75 -0.75 4.76 5.12 2q3wA5 ASN 72 HB2 0.07 0.14 0.08 -0.04 2.88 3.12 2q3wA5 ASN 72 HB3 0.08 -0.14 0.17 -0.04 2.79 2.85 2q3wA5 ASN 72 HD21 0.07 -0.00 0.06 -0.04 7.03 7.11 2q3wA5 ASN 72 HD22 0.07 0.09 0.06 -0.04 7.74 7.92 2q3wA5 ASP 73 H 0.18 0.56 0.26 -0.55 8.40 8.84 2q3wA5 ASP 73 HA 0.04 0.14 0.38 -0.75 4.63 4.43 2q3wA5 ASP 73 HB2 0.17 0.06 -0.07 -0.04 2.71 2.82 2q3wA5 ASP 73 HB3 0.13 0.01 -0.13 -0.04 2.70 2.67 2q3wA5 GLY 74 H 0.07 0.04 -0.14 -0.55 8.43 7.85 2q3wA5 GLY 74 HA2 0.06 0.19 0.35 -0.51 4.01 4.10 2q3wA5 GLY 74 HA3 -0.53 -0.01 0.25 -0.51 4.01 3.21 2q3wA5 THR 75 H 0.05 -0.07 -0.36 -0.55 8.28 7.36 2q3wA5 THR 75 HA 0.12 0.34 1.01 -0.75 4.39 5.11 2q3wA5 THR 75 HB 0.08 0.06 0.08 -0.04 4.32 4.50 2q3wA5 THR 75 HG23 -0.05 0.01 -0.18 -0.04 1.22 0.96 2q3wA5 GLY 76 H 0.01 0.52 0.10 -0.55 8.43 8.51 2q3wA5 GLY 76 HA2 -0.48 0.04 0.28 -0.51 4.01 3.34 2q3wA5 GLY 76 HA3 -0.27 0.20 0.62 -0.51 4.01 4.05 2q3wA5 HIS 77 H 0.18 -0.06 -0.36 -0.55 8.41 7.63 2q3wA5 HIS 77 HA 0.11 0.06 0.49 -0.75 4.63 4.53 2q3wA5 HIS 77 HB2 0.04 -0.00 0.05 -0.04 3.26 3.30 2q3wA5 HIS 77 HB3 0.03 -0.09 0.07 -0.04 3.20 3.17 2q3wA5 HIS 77 HD2 0.03 -0.03 0.01 -0.04 6.97 6.93 2q3wA5 HIS 77 HE1 -0.02 0.02 0.11 -0.04 7.75 7.82 2q3wA5 GLY 78 H -0.21 0.92 0.33 -0.55 8.43 8.92 2q3wA5 GLY 78 HA2 -0.36 0.11 0.61 -0.51 4.01 3.85 2q3wA5 GLY 78 HA3 -0.23 -0.05 0.39 -0.51 4.01 3.62 2q3wA5 ILE 79 H -0.30 0.60 0.20 -0.55 8.25 8.19 2q3wA5 ILE 79 HA -0.01 0.13 0.72 -0.75 4.18 4.27 2q3wA5 ILE 79 HB -0.10 -0.10 -0.03 -0.04 1.89 1.62 2q3wA5 ILE 79 HG12 0.02 0.01 -0.12 -0.04 1.49 1.36 2q3wA5 ILE 79 HG13 0.01 0.00 -0.31 -0.04 1.21 0.87 2q3wA5 ILE 79 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.70 2q3wA5 ILE 79 HD13 0.04 -0.01 -0.24 -0.04 0.88 0.63 2q3wA5 ASN 80 H -0.20 0.16 0.09 -0.55 8.53 8.04 2q3wA5 ASN 80 HA -0.21 0.06 0.70 -0.75 4.76 4.56 2q3wA5 ASN 80 HB2 -0.12 0.02 0.20 -0.04 2.88 2.94 2q3wA5 ASN 80 HB3 -0.15 0.02 0.08 -0.04 2.79 2.70 2q3wA5 ASN 80 HD21 -0.06 -0.00 -0.06 -0.04 7.03 6.87 2q3wA5 ASN 80 HD22 -0.10 -0.03 0.05 -0.04 7.74 7.62 2q3wA5 PRO 81 HA -0.31 0.11 0.34 -0.51 4.44 4.07 2q3wA5 PRO 81 HB2 -0.67 -0.07 -0.08 -0.04 2.28 1.42 2q3wA5 PRO 81 HB3 -0.46 0.05 0.08 -0.04 2.02 1.65 2q3wA5 PRO 81 HG2 -1.69 0.03 0.07 -0.04 2.03 0.40 2q3wA5 PRO 81 HG3 -0.74 0.09 0.05 -0.04 2.03 1.39 2q3wA5 PRO 81 HD2 -1.25 -0.01 0.34 -0.04 3.68 2.73 2q3wA5 PRO 81 HD3 -0.97 0.22 0.35 -0.04 3.65 3.20 2q3wA5 ASP 82 H -0.19 0.13 0.07 -0.55 8.40 7.86 2q3wA5 ASP 82 HA -0.14 0.20 0.50 -0.75 4.63 4.43 2q3wA5 ASP 82 HB2 0.04 0.12 0.10 -0.04 2.71 2.93 2q3wA5 ASP 82 HB3 -0.07 0.17 0.06 -0.04 2.70 2.82 2q3wA5 ASP 83 H -0.21 0.02 -0.14 -0.55 8.40 7.52 2q3wA5 ASP 83 HA -0.10 0.27 0.84 -0.75 4.63 4.90 2q3wA5 ASP 83 HB2 -0.06 0.04 0.16 -0.04 2.71 2.80 2q3wA5 ASP 83 HB3 -0.08 0.01 0.04 -0.04 2.70 2.63 2q3wA5 ALA 84 H -0.19 0.08 -0.37 -0.55 8.40 7.37 2q3wA5 ALA 84 HA 0.06 0.20 0.75 -0.75 4.34 4.60 2q3wA5 ALA 84 HB3 0.17 0.01 -0.03 -0.04 1.41 1.51 2q3wA5 ALA 85 H 0.12 0.25 0.09 -0.55 8.40 8.32 2q3wA5 ALA 85 HA 0.12 0.12 0.41 -0.75 4.34 4.23 2q3wA5 ALA 85 HB3 -0.05 0.05 -0.07 -0.04 1.41 1.30 2q3wA5 LEU 86 H -0.05 0.68 0.10 -0.55 8.37 8.56 2q3wA5 LEU 86 HA -0.12 0.01 0.66 -0.75 4.35 4.14 2q3wA5 LEU 86 HB2 -0.35 0.01 0.09 -0.04 1.64 1.35 2q3wA5 LEU 86 HB3 -0.18 -0.03 0.08 -0.04 1.64 1.48 2q3wA5 LEU 86 HG -0.74 0.20 0.04 -0.04 1.64 1.10 2q3wA5 LEU 86 HD13 -0.70 -0.00 -0.08 -0.04 0.93 0.10 2q3wA5 LEU 86 HD23 -0.81 -0.02 -0.08 -0.04 0.89 -0.06 2q3wA5 ALA 87 H -0.04 -0.01 0.22 -0.55 8.40 8.03 2q3wA5 ALA 87 HA -0.04 0.09 0.55 -0.75 4.34 4.19 2q3wA5 ALA 87 HB3 -0.17 -0.01 0.05 -0.04 1.41 1.24 2q3wA5 GLU 88 H -0.03 0.13 0.17 -0.55 8.60 8.33 2q3wA5 GLU 88 HA -0.01 0.24 1.06 -0.75 4.29 4.82 2q3wA5 GLU 88 HB2 0.11 0.05 0.08 -0.04 2.09 2.30 2q3wA5 GLU 88 HB3 0.00 -0.07 0.06 -0.04 1.99 1.94 2q3wA5 GLU 88 HG2 -0.14 0.15 -0.05 -0.04 2.34 2.26 2q3wA5 GLU 88 HG3 -0.26 0.01 0.03 -0.04 2.34 2.08 2q3wA5 TYR 89 H -0.03 0.55 0.11 -0.55 8.29 8.37 2q3wA5 TYR 89 HA -0.05 0.19 0.73 -0.75 4.56 4.67 2q3wA5 TYR 89 HB2 -0.09 -0.15 -0.17 -0.04 3.06 2.61 2q3wA5 TYR 89 HB3 -0.07 0.12 -0.07 -0.04 2.98 2.92 2q3wA5 TYR 89 HD2 -0.04 0.10 -0.13 -0.04 7.15 7.03 2q3wA5 TYR 89 HE2 -0.01 0.04 -0.28 -0.04 6.85 6.57 2q3wA5 PRO 90 HA 0.09 0.06 0.58 -0.51 4.44 4.67 2q3wA5 PRO 90 HB2 0.40 0.03 0.00 -0.04 2.28 2.67 2q3wA5 PRO 90 HB3 0.13 0.03 0.08 -0.04 2.02 2.23 2q3wA5 PRO 90 HG2 -0.20 -0.16 0.08 -0.04 2.03 1.70 2q3wA5 PRO 90 HG3 -0.03 0.03 0.03 -0.04 2.03 2.02 2q3wA5 PRO 90 HD2 0.06 0.41 0.29 -0.04 3.68 4.39 2q3wA5 PRO 90 HD3 0.02 0.17 0.17 -0.04 3.65 3.97 2q3wA5 VAL 91 H 0.13 0.19 0.24 -0.55 8.24 8.26 2q3wA5 VAL 91 HA 0.19 0.35 0.89 -0.75 4.13 4.80 2q3wA5 VAL 91 HB 0.04 0.04 0.08 -0.04 2.12 2.23 2q3wA5 VAL 91 HG13 0.03 -0.04 -0.21 -0.04 0.97 0.71 2q3wA5 VAL 91 HG23 0.00 0.03 -0.27 -0.04 0.95 0.67 2q3wA5 GLU 92 H 0.15 0.70 0.30 -0.55 8.60 9.21 2q3wA5 GLU 92 HA -0.09 0.13 0.55 -0.75 4.29 4.13 2q3wA5 GLU 92 HB2 -0.16 -0.04 -0.01 -0.04 2.09 1.83 2q3wA5 GLU 92 HB3 -0.29 -0.01 -0.14 -0.04 1.99 1.51 2q3wA5 GLU 92 HG2 -0.33 0.04 0.08 -0.04 2.34 2.09 2q3wA5 GLU 92 HG3 -0.76 0.05 -0.20 -0.04 2.34 1.39 2q3wA5 VAL 93 H -0.05 0.21 0.07 -0.55 8.24 7.93 2q3wA5 VAL 93 HA 0.02 0.28 0.94 -0.75 4.13 4.62 2q3wA5 VAL 93 HB -0.03 -0.02 0.17 -0.04 2.12 2.20 2q3wA5 VAL 93 HG13 -0.02 0.00 -0.14 -0.04 0.97 0.78 2q3wA5 VAL 93 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.84 2q3wA5 LYS 94 H 0.00 0.52 0.03 -0.55 8.42 8.42 2q3wA5 LYS 94 HA -0.12 0.14 0.80 -0.75 4.32 4.39 2q3wA5 LYS 94 HB2 -0.35 -0.02 0.04 -0.04 1.87 1.51 2q3wA5 LYS 94 HB3 -0.21 -0.00 -0.00 -0.04 1.79 1.53 2q3wA5 LYS 94 HG2 -0.29 0.03 -0.51 -0.04 1.46 0.65 2q3wA5 LYS 94 HG3 -0.75 0.01 -0.21 -0.04 1.46 0.47 2q3wA5 LYS 94 HD2 -0.33 -0.01 -0.07 -0.04 1.69 1.24 2q3wA5 LYS 94 HD3 -0.20 0.00 -0.04 -0.04 1.68 1.41 2q3wA5 LYS 94 HE2 -0.31 -0.01 -0.12 -0.04 2.99 2.51 2q3wA5 LYS 94 HE3 -0.28 0.00 -0.07 -0.04 2.99 2.61 2q3wA5 GLY 95 H -0.05 0.20 0.06 -0.55 8.43 8.10 2q3wA5 GLY 95 HA2 -0.02 0.06 0.34 -0.51 4.01 3.88 2q3wA5 GLY 95 HA3 -0.01 0.05 0.60 -0.51 4.01 4.14 2q3wA5 ASP 96 H 0.01 0.15 0.21 -0.55 8.40 8.22 2q3wA5 ASP 96 HA -0.02 0.23 0.82 -0.75 4.63 4.91 2q3wA5 ASP 96 HB2 -0.01 -0.11 0.23 -0.04 2.71 2.77 2q3wA5 ASP 96 HB3 -0.02 0.04 0.08 -0.04 2.70 2.76 2q3wA5 ASP 97 H 0.05 0.40 -0.32 -0.55 8.40 7.98 2q3wA5 ASP 97 HA 0.02 0.06 0.97 -0.75 4.63 4.94 2q3wA5 ASP 97 HB2 0.27 0.11 0.12 -0.04 2.71 3.18 2q3wA5 ASP 97 HB3 0.10 0.07 0.08 -0.04 2.70 2.92 2q3wA5 ILE 98 H -0.02 1.09 0.54 -0.55 8.25 9.31 2q3wA5 ILE 98 HA 0.09 0.21 0.98 -0.75 4.18 4.71 2q3wA5 ILE 98 HB -0.12 -0.15 -0.14 -0.04 1.89 1.44 2q3wA5 ILE 98 HG12 -0.00 0.05 -0.18 -0.04 1.49 1.32 2q3wA5 ILE 98 HG13 -0.02 -0.11 -0.47 -0.04 1.21 0.56 2q3wA5 ILE 98 HG23 -0.03 0.00 -0.29 -0.04 0.93 0.57 2q3wA5 ILE 98 HD13 -0.06 0.02 -0.27 -0.04 0.88 0.52 2q3wA5 TYR 99 H 0.24 0.60 0.29 -0.55 8.29 8.87 2q3wA5 TYR 99 HA 0.02 0.21 1.03 -0.75 4.56 5.07 2q3wA5 TYR 99 HB2 0.04 0.08 0.11 -0.04 3.06 3.25 2q3wA5 TYR 99 HB3 0.19 -0.02 -0.17 -0.04 2.98 2.94 2q3wA5 TYR 99 HD2 0.04 -0.01 -0.59 -0.04 7.15 6.55 2q3wA5 TYR 99 HE2 0.00 0.01 -0.11 -0.04 6.85 6.72 2q3wA5 VAL 100 H 0.05 0.39 0.30 -0.55 8.24 8.43 2q3wA5 VAL 100 HA 0.17 0.40 0.95 -0.75 4.13 4.89 2q3wA5 VAL 100 HB -0.09 -0.12 -0.09 -0.04 2.12 1.79 2q3wA5 VAL 100 HG13 -0.18 -0.00 -0.37 -0.04 0.97 0.37 2q3wA5 VAL 100 HG23 0.01 0.03 -0.28 -0.04 0.95 0.67 2q3wA5 SER 101 H -0.24 0.49 0.16 -0.55 8.46 8.33 2q3wA5 SER 101 HA -0.27 0.35 0.86 -0.75 4.49 4.67 2q3wA5 SER 101 HB2 -1.52 -0.08 -0.27 -0.04 3.95 2.03 2q3wA5 SER 101 HB3 -0.71 0.02 0.01 -0.04 3.93 3.21 2q3wA5 THR 102 H -0.10 0.08 0.20 -0.55 8.28 7.91 2q3wA5 THR 102 HA 0.35 0.26 0.88 -0.75 4.39 5.14 2q3wA5 THR 102 HB 0.13 0.04 0.02 -0.04 4.32 4.47 2q3wA5 THR 102 HG23 -0.55 -0.00 -0.25 -0.04 1.22 0.38 2q3wA5 LYS 103 H -0.05 -0.00 0.14 -0.55 8.42 7.95 2q3wA5 LYS 103 HA 0.00 -0.01 0.41 -0.75 4.32 3.96 2q3wA5 LYS 103 HB2 -0.03 0.03 0.16 -0.04 1.87 1.99 2q3wA5 LYS 103 HB3 -0.05 0.04 0.13 -0.04 1.79 1.88 2q3wA5 LYS 103 HG2 -0.01 0.01 -0.15 -0.04 1.46 1.27 2q3wA5 LYS 103 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.41 2q3wA5 LYS 103 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 2q3wA5 LYS 103 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 2q3wA5 LYS 103 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 2q3wA5 LYS 103 HE3 -0.02 0.07 0.06 -0.04 2.99 3.06 2q3wA5 GLY 104 H 0.01 0.11 0.17 -0.55 8.43 8.17 2q3wA5 GLY 104 HA2 -0.00 -0.04 0.34 -0.51 4.01 3.80 2q3wA5 GLY 104 HA3 -0.01 0.15 0.55 -0.51 4.01 4.19 2q3wA5 ILE 105 H 0.02 0.50 -0.27 -0.55 8.25 7.95 2q3wA5 ILE 105 HA -0.04 0.12 0.93 -0.75 4.18 4.44 2q3wA5 ILE 105 HB -0.04 0.05 -0.04 -0.04 1.89 1.82 2q3wA5 ILE 105 HG12 -0.05 -0.02 -0.04 -0.04 1.49 1.33 2q3wA5 ILE 105 HG13 -0.03 -0.04 -0.35 -0.04 1.21 0.75 2q3wA5 ILE 105 HG23 -0.29 0.00 -0.31 -0.04 0.93 0.29 2q3wA5 ILE 105 HD13 -0.05 0.05 -0.01 -0.04 0.88 0.83 2q3wA5 LEU 106 H -0.05 0.17 0.16 -0.55 8.37 8.10 2q3wA5 LEU 106 HA 0.00 0.21 0.99 -0.75 4.35 4.80 2q3wA5 LEU 106 HB2 -0.02 0.03 0.06 -0.04 1.64 1.67 2q3wA5 LEU 106 HB3 -0.00 0.03 0.11 -0.04 1.64 1.73 2q3wA5 LEU 106 HG -0.00 -0.07 -0.31 -0.04 1.64 1.22 2q3wA5 LEU 106 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 2q3wA5 LEU 106 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 2q3wA5 PRO 107 HA -0.06 -0.01 0.55 -0.51 4.44 4.41 2q3wA5 PRO 107 HB2 0.00 0.09 -0.13 -0.04 2.28 2.20 2q3wA5 PRO 107 HB3 0.01 -0.01 0.15 -0.04 2.02 2.12 2q3wA5 PRO 107 HG2 0.04 0.02 0.07 -0.04 2.03 2.11 2q3wA5 PRO 107 HG3 0.08 0.02 0.10 -0.04 2.03 2.19 2q3wA5 PRO 107 HD2 0.01 0.10 0.16 -0.04 3.68 3.91 2q3wA5 PRO 107 HD3 0.04 0.16 0.24 -0.04 3.65 4.05 2q3wA5 ASN 108 H -0.02 0.07 0.24 -0.55 8.53 8.28 2q3wA5 ASN 108 HA 0.00 0.23 0.96 -0.75 4.76 5.19 2q3wA5 ASN 108 HB2 0.01 -0.02 0.17 -0.04 2.88 2.99 2q3wA5 ASN 108 HB3 0.03 -0.02 0.03 -0.04 2.79 2.80 2q3wA5 ASN 108 HD21 -0.01 -0.03 -0.20 -0.04 7.03 6.76 2q3wA5 ASN 108 HD22 0.00 0.62 -0.02 -0.04 7.74 8.30 2q3wA5 LYS 109 H 0.03 0.27 0.14 -0.55 8.42 8.30 2q3wA5 LYS 109 HA 0.02 0.23 0.84 -0.75 4.32 4.65 2q3wA5 LYS 109 HB2 0.01 -0.07 0.07 -0.04 1.87 1.85 2q3wA5 LYS 109 HB3 0.01 0.11 0.02 -0.04 1.79 1.89 2q3wA5 LYS 109 HG2 -0.01 0.17 -0.07 -0.04 1.46 1.50 2q3wA5 LYS 109 HG3 -0.00 -0.07 -0.45 -0.04 1.46 0.90 2q3wA5 LYS 109 HD2 -0.00 -0.04 -0.07 -0.04 1.69 1.53 2q3wA5 LYS 109 HD3 -0.02 0.04 -0.05 -0.04 1.68 1.61 2q3wA5 LYS 109 HE2 -0.02 0.02 -0.10 -0.04 2.99 2.86 2q3wA5 LYS 109 HE3 -0.01 -0.03 -0.10 -0.04 2.99 2.82 2q3wA5 ALA 110 H 0.07 0.49 -0.06 -0.55 8.40 8.35 2q3wA5 ALA 110 HA 0.12 0.19 0.57 -0.75 4.34 4.47 2q3wA5 ALA 110 HB3 0.31 -0.01 -0.08 -0.04 1.41 1.59