============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 4 0.900 -3.921 20.538 14.089 -99.200 -91.000 PHE 10 1.000 -13.983 9.527 7.839 -99.200 -91.000 TYR 26 0.840 -6.459 13.315 14.277 -99.200 -91.000 PHE 38 1.000 -8.801 13.375 18.222 -99.200 -91.000 HIS 39 0.900 -12.646 16.782 23.825 -99.200 -91.000 TRP 40 1.040 -15.175 11.639 17.654 -99.200 -91.000 TRP6 40 1.020 -16.923 11.020 16.168 -99.200 -91.000 HIS 50 0.900 -23.059 19.565 4.218 -99.200 -91.000 TYR 53 0.840 -14.588 20.119 4.229 -99.200 -91.000 HIS 55 0.900 -17.221 11.925 10.209 -99.200 -91.000 PHE 57 1.000 -11.778 13.688 12.885 -99.200 -91.000 PHE 61 1.000 -1.322 20.148 19.306 -99.200 -91.000 TYR 70 0.840 -0.111 16.803 15.641 -99.200 -91.000 HIS 73 0.900 6.219 12.671 18.259 -99.200 -91.000 HIS 76 0.900 1.615 14.932 11.894 -99.200 -91.000 PHE 79 1.000 -3.384 7.801 12.941 -99.200 -91.000 PHE 83 1.000 -8.016 10.744 10.055 -99.200 -91.000 TYR 95 0.840 -9.879 28.186 17.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q3pA4 PRO 10 HA -0.00 0.07 0.34 -0.51 4.44 4.33 2q3pA4 PRO 10 HB2 -0.04 -0.03 -0.09 -0.04 2.28 2.08 2q3pA4 PRO 10 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.98 2q3pA4 PRO 10 HG2 -0.02 -0.00 0.10 -0.04 2.03 2.07 2q3pA4 PRO 10 HG3 -0.02 -0.03 0.03 -0.04 2.03 1.98 2q3pA4 PRO 10 HD2 -0.01 -0.03 0.07 -0.04 3.68 3.67 2q3pA4 PRO 10 HD3 -0.01 -0.02 0.07 -0.04 3.65 3.65 2q3pA4 VAL 11 H 0.01 0.61 0.23 -0.55 8.24 8.54 2q3pA4 VAL 11 HA -0.13 0.33 1.06 -0.75 4.13 4.63 2q3pA4 VAL 11 HB 0.04 -0.08 -0.12 -0.04 2.12 1.91 2q3pA4 VAL 11 HG13 -0.03 0.00 -0.23 -0.04 0.97 0.68 2q3pA4 VAL 11 HG23 -0.01 -0.02 -0.29 -0.04 0.95 0.59 2q3pA4 LYS 12 H -0.45 0.56 0.37 -0.55 8.42 8.35 2q3pA4 LYS 12 HA -0.01 0.34 1.07 -0.75 4.32 4.96 2q3pA4 LYS 12 HB2 -0.93 -0.02 0.14 -0.04 1.87 1.01 2q3pA4 LYS 12 HB3 -0.09 -0.01 -0.04 -0.04 1.79 1.60 2q3pA4 LYS 12 HG2 -0.10 0.05 -0.11 -0.04 1.46 1.27 2q3pA4 LYS 12 HG3 -0.24 -0.01 -0.18 -0.04 1.46 0.98 2q3pA4 LYS 12 HD2 -0.09 -0.02 -0.05 -0.04 1.69 1.48 2q3pA4 LYS 12 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.53 2q3pA4 LYS 12 HE2 -0.06 0.01 -0.11 -0.04 2.99 2.79 2q3pA4 LYS 12 HE3 -0.07 0.03 -0.10 -0.04 2.99 2.81 2q3pA4 HIS 13 H 0.23 0.81 0.32 -0.55 8.41 9.23 2q3pA4 HIS 13 HA 0.08 0.06 0.71 -0.75 4.63 4.73 2q3pA4 HIS 13 HB2 0.09 -0.02 -0.06 -0.04 3.26 3.23 2q3pA4 HIS 13 HB3 0.28 -0.01 0.18 -0.04 3.20 3.61 2q3pA4 HIS 13 HD2 0.28 0.01 -0.10 -0.04 6.97 7.12 2q3pA4 HIS 13 HE1 0.14 -0.02 -0.11 -0.04 7.75 7.71 2q3pA4 VAL 14 H 0.05 0.47 0.22 -0.55 8.24 8.43 2q3pA4 VAL 14 HA 0.02 0.31 0.99 -0.75 4.13 4.70 2q3pA4 VAL 14 HB 0.09 0.10 0.20 -0.04 2.12 2.46 2q3pA4 VAL 14 HG13 0.01 -0.03 -0.20 -0.04 0.97 0.72 2q3pA4 VAL 14 HG23 0.20 -0.01 -0.14 -0.04 0.95 0.95 2q3pA4 LEU 15 H 0.11 0.77 0.44 -0.55 8.37 9.14 2q3pA4 LEU 15 HA 0.06 0.38 1.21 -0.75 4.35 5.24 2q3pA4 LEU 15 HB2 0.08 -0.02 -0.06 -0.04 1.64 1.59 2q3pA4 LEU 15 HB3 0.37 -0.06 0.13 -0.04 1.64 2.05 2q3pA4 LEU 15 HG 0.15 0.07 0.04 -0.04 1.64 1.86 2q3pA4 LEU 15 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.92 2q3pA4 LEU 15 HD23 0.33 -0.01 -0.40 -0.04 0.89 0.77 2q3pA4 LEU 16 H 0.08 0.58 0.37 -0.55 8.37 8.86 2q3pA4 LEU 16 HA 0.15 0.22 1.08 -0.75 4.35 5.04 2q3pA4 LEU 16 HB2 -0.25 -0.04 0.06 -0.04 1.64 1.37 2q3pA4 LEU 16 HB3 -0.13 0.01 0.05 -0.04 1.64 1.53 2q3pA4 LEU 16 HG -0.12 0.01 -0.11 -0.04 1.64 1.37 2q3pA4 LEU 16 HD13 -0.34 -0.00 -0.08 -0.04 0.93 0.47 2q3pA4 LEU 16 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.70 2q3pA4 ALA 17 H 0.31 0.57 0.41 -0.55 8.40 9.14 2q3pA4 ALA 17 HA 0.23 0.42 1.05 -0.75 4.34 5.28 2q3pA4 ALA 17 HB3 0.18 -0.01 -0.07 -0.04 1.41 1.46 2q3pA4 SER 18 H -0.08 0.56 0.38 -0.55 8.46 8.77 2q3pA4 SER 18 HA -0.02 0.04 0.84 -0.75 4.49 4.61 2q3pA4 SER 18 HB2 -0.19 0.24 0.07 -0.04 3.95 4.03 2q3pA4 SER 18 HB3 -0.14 -0.32 0.27 -0.04 3.93 3.71 2q3pA4 PHE 19 H 0.07 0.13 0.17 -0.55 8.34 8.15 2q3pA4 PHE 19 HA -0.07 0.27 0.84 -0.75 4.62 4.90 2q3pA4 PHE 19 HB2 -0.02 -0.05 0.14 -0.04 3.15 3.18 2q3pA4 PHE 19 HB3 -0.07 0.11 0.10 -0.04 3.06 3.16 2q3pA4 PHE 19 HD2 -0.15 0.10 0.00 -0.04 7.28 7.19 2q3pA4 PHE 19 HE2 -1.03 0.01 -0.08 -0.04 7.38 6.24 2q3pA4 PHE 19 HZ 0.00 -0.01 -0.08 -0.04 7.32 7.19 2q3pA4 LYS 20 H 0.06 0.47 0.09 -0.55 8.42 8.49 2q3pA4 LYS 20 HA 0.02 0.10 0.58 -0.75 4.32 4.26 2q3pA4 LYS 20 HB2 -0.00 -0.08 0.07 -0.04 1.87 1.82 2q3pA4 LYS 20 HB3 -0.01 0.05 -0.26 -0.04 1.79 1.53 2q3pA4 LYS 20 HG2 0.00 0.07 -0.31 -0.04 1.46 1.18 2q3pA4 LYS 20 HG3 -0.00 0.06 -0.30 -0.04 1.46 1.17 2q3pA4 LYS 20 HD2 -0.02 -0.06 -0.08 -0.04 1.69 1.50 2q3pA4 LYS 20 HD3 -0.02 0.18 -0.23 -0.04 1.68 1.56 2q3pA4 LYS 20 HE2 -0.04 -0.05 -0.10 -0.04 2.99 2.76 2q3pA4 LYS 20 HE3 -0.03 -0.07 -0.03 -0.04 2.99 2.82 2q3pA4 ASP 21 H 0.01 0.12 0.12 -0.55 8.40 8.10 2q3pA4 ASP 21 HA 0.01 0.02 0.50 -0.75 4.63 4.41 2q3pA4 ASP 21 HB2 0.00 0.02 0.16 -0.04 2.71 2.85 2q3pA4 ASP 21 HB3 0.00 0.01 0.02 -0.04 2.70 2.69 2q3pA4 GLY 22 H -0.00 0.12 0.20 -0.55 8.43 8.19 2q3pA4 GLY 22 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.74 2q3pA4 GLY 22 HA3 -0.01 0.25 0.86 -0.51 4.01 4.59 2q3pA4 VAL 23 H -0.01 0.32 0.04 -0.55 8.24 8.03 2q3pA4 VAL 23 HA -0.07 0.10 0.84 -0.75 4.13 4.25 2q3pA4 VAL 23 HB -0.02 0.04 0.11 -0.04 2.12 2.22 2q3pA4 VAL 23 HG13 -0.25 -0.01 -0.14 -0.04 0.97 0.53 2q3pA4 VAL 23 HG23 0.01 0.07 -0.05 -0.04 0.95 0.93 2q3pA4 SER 24 H -0.09 0.12 0.17 -0.55 8.46 8.12 2q3pA4 SER 24 HA -0.06 0.25 0.62 -0.75 4.49 4.54 2q3pA4 SER 24 HB2 -0.05 0.04 0.17 -0.04 3.95 4.07 2q3pA4 SER 24 HB3 -0.05 0.14 0.10 -0.04 3.93 4.08 2q3pA4 PRO 25 HA -0.11 0.11 0.43 -0.51 4.44 4.36 2q3pA4 PRO 25 HB2 -0.02 0.02 0.05 -0.04 2.28 2.28 2q3pA4 PRO 25 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 2q3pA4 PRO 25 HG2 -0.01 0.08 0.10 -0.04 2.03 2.16 2q3pA4 PRO 25 HG3 -0.02 0.10 0.10 -0.04 2.03 2.17 2q3pA4 PRO 25 HD2 -0.04 0.08 0.24 -0.04 3.68 3.92 2q3pA4 PRO 25 HD3 -0.04 0.21 0.25 -0.04 3.65 4.03 2q3pA4 GLU 26 H -0.06 0.12 -0.21 -0.55 8.60 7.91 2q3pA4 GLU 26 HA -0.04 0.12 0.46 -0.75 4.29 4.08 2q3pA4 GLU 26 HB2 -0.04 -0.05 0.08 -0.04 2.09 2.03 2q3pA4 GLU 26 HB3 -0.03 0.07 -0.02 -0.04 1.99 1.97 2q3pA4 GLU 26 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 2q3pA4 GLU 26 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 2q3pA4 LYS 27 H -0.09 0.05 -0.16 -0.55 8.42 7.66 2q3pA4 LYS 27 HA -0.07 0.07 0.36 -0.75 4.32 3.92 2q3pA4 LYS 27 HB2 -0.08 -0.02 0.14 -0.04 1.87 1.87 2q3pA4 LYS 27 HB3 -0.14 0.07 0.12 -0.04 1.79 1.79 2q3pA4 LYS 27 HG2 -0.10 0.06 0.03 -0.04 1.46 1.42 2q3pA4 LYS 27 HG3 -0.14 0.01 -0.05 -0.04 1.46 1.24 2q3pA4 LYS 27 HD2 -0.05 -0.06 0.08 -0.04 1.69 1.61 2q3pA4 LYS 27 HD3 -0.05 -0.00 0.04 -0.04 1.68 1.62 2q3pA4 LYS 27 HE2 -0.07 0.06 -0.01 -0.04 2.99 2.93 2q3pA4 LYS 27 HE3 -0.09 0.01 -0.03 -0.04 2.99 2.85 2q3pA4 ILE 28 H -0.21 0.24 -0.68 -0.55 8.25 7.05 2q3pA4 ILE 28 HA -0.42 0.07 0.43 -0.75 4.18 3.51 2q3pA4 ILE 28 HB -0.24 0.16 0.19 -0.04 1.89 1.95 2q3pA4 ILE 28 HG12 -1.31 -0.02 -0.07 -0.04 1.49 0.04 2q3pA4 ILE 28 HG13 -0.44 0.34 -0.05 -0.04 1.21 1.02 2q3pA4 ILE 28 HG23 -0.40 -0.01 -0.13 -0.04 0.93 0.35 2q3pA4 ILE 28 HD13 -0.36 -0.01 -0.06 -0.04 0.88 0.41 2q3pA4 GLU 29 H -0.12 0.48 0.09 -0.55 8.60 8.50 2q3pA4 GLU 29 HA -0.14 0.00 0.37 -0.75 4.29 3.77 2q3pA4 GLU 29 HB2 -0.04 0.08 0.15 -0.04 2.09 2.24 2q3pA4 GLU 29 HB3 -0.02 -0.00 0.04 -0.04 1.99 1.97 2q3pA4 GLU 29 HG2 -0.04 -0.02 0.09 -0.04 2.34 2.33 2q3pA4 GLU 29 HG3 0.02 0.00 0.05 -0.04 2.34 2.37 2q3pA4 GLU 30 H -0.07 0.33 -0.65 -0.55 8.60 7.67 2q3pA4 GLU 30 HA -0.01 0.04 0.42 -0.75 4.29 3.99 2q3pA4 GLU 30 HB2 -0.03 0.08 0.03 -0.04 2.09 2.13 2q3pA4 GLU 30 HB3 -0.03 0.14 0.10 -0.04 1.99 2.16 2q3pA4 GLU 30 HG2 0.02 -0.00 -0.14 -0.04 2.34 2.18 2q3pA4 GLU 30 HG3 0.00 -0.02 0.01 -0.04 2.34 2.28 2q3pA4 LEU 31 H -0.02 0.53 -0.04 -0.55 8.37 8.30 2q3pA4 LEU 31 HA 0.25 0.02 0.49 -0.75 4.35 4.36 2q3pA4 LEU 31 HB2 0.05 0.07 0.22 -0.04 1.64 1.94 2q3pA4 LEU 31 HB3 0.28 -0.07 0.02 -0.04 1.64 1.82 2q3pA4 LEU 31 HG -0.04 0.16 0.14 -0.04 1.64 1.86 2q3pA4 LEU 31 HD13 -0.23 -0.02 -0.05 -0.04 0.93 0.59 2q3pA4 LEU 31 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2q3pA4 ILE 32 H 0.04 0.72 0.01 -0.55 8.25 8.47 2q3pA4 ILE 32 HA 0.21 -0.01 0.31 -0.75 4.18 3.94 2q3pA4 ILE 32 HB -0.22 0.06 0.01 -0.04 1.89 1.70 2q3pA4 ILE 32 HG12 0.26 -0.03 -0.03 -0.04 1.49 1.65 2q3pA4 ILE 32 HG13 -0.02 0.19 0.01 -0.04 1.21 1.36 2q3pA4 ILE 32 HG23 -0.52 -0.01 -0.10 -0.04 0.93 0.26 2q3pA4 ILE 32 HD13 -1.05 -0.02 -0.13 -0.04 0.88 -0.36 2q3pA4 LYS 33 H -0.00 0.34 -0.59 -0.55 8.42 7.62 2q3pA4 LYS 33 HA -0.04 0.04 0.52 -0.75 4.32 4.09 2q3pA4 LYS 33 HB2 -0.01 0.16 0.14 -0.04 1.87 2.12 2q3pA4 LYS 33 HB3 -0.03 -0.06 0.01 -0.04 1.79 1.67 2q3pA4 LYS 33 HG2 0.01 -0.08 0.02 -0.04 1.46 1.37 2q3pA4 LYS 33 HG3 -0.01 0.29 0.11 -0.04 1.46 1.81 2q3pA4 LYS 33 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 2q3pA4 LYS 33 HD3 -0.00 -0.05 0.00 -0.04 1.68 1.59 2q3pA4 LYS 33 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 2q3pA4 LYS 33 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2q3pA4 GLY 34 H 0.01 0.38 -0.11 -0.55 8.43 8.16 2q3pA4 GLY 34 HA2 -0.24 0.02 0.43 -0.51 4.01 3.71 2q3pA4 GLY 34 HA3 -0.20 0.05 0.34 -0.51 4.01 3.69 2q3pA4 TYR 35 H 0.02 0.70 -0.01 -0.55 8.29 8.45 2q3pA4 TYR 35 HA -0.50 0.01 0.32 -0.75 4.56 3.64 2q3pA4 TYR 35 HB2 -0.08 0.03 0.02 -0.04 3.06 2.99 2q3pA4 TYR 35 HB3 -0.33 0.02 0.03 -0.04 2.98 2.66 2q3pA4 TYR 35 HD2 -0.55 -0.02 -0.05 -0.04 7.15 6.49 2q3pA4 TYR 35 HE2 -0.05 -0.00 -0.09 -0.04 6.85 6.66 2q3pA4 ALA 36 H -0.49 0.44 -0.29 -0.55 8.40 7.51 2q3pA4 ALA 36 HA -1.59 -0.00 0.32 -0.75 4.34 2.31 2q3pA4 ALA 36 HB3 -0.18 0.02 0.09 -0.04 1.41 1.30 2q3pA4 ASN 37 H -0.29 0.49 -0.38 -0.55 8.53 7.80 2q3pA4 ASN 37 HA -0.14 -0.04 0.40 -0.75 4.76 4.22 2q3pA4 ASN 37 HB2 -0.15 0.07 0.16 -0.04 2.88 2.92 2q3pA4 ASN 37 HB3 -0.24 0.22 0.18 -0.04 2.79 2.90 2q3pA4 ASN 37 HD21 -0.08 -0.05 -0.03 -0.04 7.03 6.83 2q3pA4 ASN 37 HD22 -0.15 0.05 -0.03 -0.04 7.74 7.57 2q3pA4 LEU 38 H -0.28 0.54 -0.48 -0.55 8.37 7.60 2q3pA4 LEU 38 HA -0.11 -0.13 0.30 -0.75 4.35 3.65 2q3pA4 LEU 38 HB2 -0.03 0.19 0.03 -0.04 1.64 1.79 2q3pA4 LEU 38 HB3 0.07 -0.12 0.05 -0.04 1.64 1.60 2q3pA4 LEU 38 HG -0.30 0.21 0.13 -0.04 1.64 1.65 2q3pA4 LEU 38 HD13 0.30 -0.04 -0.02 -0.04 0.93 1.13 2q3pA4 LEU 38 HD23 -0.13 -0.05 -0.07 -0.04 0.89 0.60 2q3pA4 VAL 39 H -0.17 0.51 -0.55 -0.55 8.24 7.49 2q3pA4 VAL 39 HA -0.11 0.10 0.35 -0.75 4.13 3.72 2q3pA4 VAL 39 HB -0.09 -0.05 0.09 -0.04 2.12 2.03 2q3pA4 VAL 39 HG13 -0.07 -0.01 -0.21 -0.04 0.97 0.64 2q3pA4 VAL 39 HG23 -0.07 0.00 -0.06 -0.04 0.95 0.78 2q3pA4 ASN 40 H -0.09 0.21 -0.05 -0.55 8.53 8.06 2q3pA4 ASN 40 HA -0.04 0.02 0.35 -0.75 4.76 4.33 2q3pA4 ASN 40 HB2 -0.06 0.00 0.15 -0.04 2.88 2.94 2q3pA4 ASN 40 HB3 -0.04 -0.07 0.04 -0.04 2.79 2.69 2q3pA4 ASN 40 HD21 -0.06 -0.05 0.06 -0.04 7.03 6.93 2q3pA4 ASN 40 HD22 -0.08 0.03 0.17 -0.04 7.74 7.83 2q3pA4 LEU 41 H -0.07 0.26 -0.11 -0.55 8.37 7.90 2q3pA4 LEU 41 HA -0.02 -0.01 0.32 -0.75 4.35 3.88 2q3pA4 LEU 41 HB2 -0.07 -0.03 0.11 -0.04 1.64 1.61 2q3pA4 LEU 41 HB3 -0.03 -0.09 -0.02 -0.04 1.64 1.46 2q3pA4 LEU 41 HG -0.07 0.10 -0.05 -0.04 1.64 1.57 2q3pA4 LEU 41 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.77 2q3pA4 LEU 41 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 2q3pA4 ILE 42 H -0.09 0.41 0.02 -0.55 8.25 8.04 2q3pA4 ILE 42 HA -0.22 -0.10 0.61 -0.75 4.18 3.72 2q3pA4 ILE 42 HB -0.01 0.20 0.14 -0.04 1.89 2.18 2q3pA4 ILE 42 HG12 -0.88 -0.11 -0.01 -0.04 1.49 0.45 2q3pA4 ILE 42 HG13 -0.15 -0.02 0.05 -0.04 1.21 1.05 2q3pA4 ILE 42 HG23 0.02 -0.04 -0.08 -0.04 0.93 0.78 2q3pA4 ILE 42 HD13 0.15 -0.02 -0.05 -0.04 0.88 0.92 2q3pA4 GLU 43 H 0.03 0.03 0.22 -0.55 8.60 8.33 2q3pA4 GLU 43 HA -0.00 0.16 0.35 -0.75 4.29 4.05 2q3pA4 GLU 43 HB2 0.06 -0.00 0.19 -0.04 2.09 2.30 2q3pA4 GLU 43 HB3 0.07 -0.07 0.14 -0.04 1.99 2.10 2q3pA4 GLU 43 HG2 0.04 -0.08 0.01 -0.04 2.34 2.27 2q3pA4 GLU 43 HG3 0.02 -0.01 -0.14 -0.04 2.34 2.18 2q3pA4 PRO 44 HA 0.05 0.03 0.35 -0.51 4.44 4.36 2q3pA4 PRO 44 HB2 0.37 0.07 0.16 -0.04 2.28 2.84 2q3pA4 PRO 44 HB3 0.15 -0.12 0.15 -0.04 2.02 2.16 2q3pA4 PRO 44 HG2 0.25 0.09 -0.01 -0.04 2.03 2.32 2q3pA4 PRO 44 HG3 0.20 -0.06 0.02 -0.04 2.03 2.15 2q3pA4 PRO 44 HD2 0.09 -0.01 -0.03 -0.04 3.68 3.69 2q3pA4 PRO 44 HD3 0.11 0.04 0.09 -0.04 3.65 3.85 2q3pA4 LYS 46 HA -0.13 0.02 0.24 -0.75 4.32 3.70 2q3pA4 LYS 46 HB2 -0.14 -0.10 0.06 -0.04 1.87 1.65 2q3pA4 LYS 46 HB3 -0.08 -0.09 -0.00 -0.04 1.79 1.58 2q3pA4 LYS 46 HG2 -0.17 0.26 0.20 -0.04 1.46 1.71 2q3pA4 LYS 46 HG3 -0.07 -0.16 -0.03 -0.04 1.46 1.15 2q3pA4 LYS 46 HD2 -0.06 -0.09 -0.04 -0.04 1.69 1.47 2q3pA4 LYS 46 HD3 -0.09 0.22 -0.30 -0.04 1.68 1.47 2q3pA4 LYS 46 HE2 -0.02 -0.05 0.04 -0.04 2.99 2.92 2q3pA4 LYS 46 HE3 -0.02 -0.12 -0.01 -0.04 2.99 2.80 2q3pA4 ALA 47 H -0.19 0.25 0.36 -0.55 8.40 8.27 2q3pA4 ALA 47 HA -0.02 0.12 0.68 -0.75 4.34 4.37 2q3pA4 ALA 47 HB3 0.05 -0.00 -0.02 -0.04 1.41 1.39 2q3pA4 PHE 48 H 0.03 0.24 0.21 -0.55 8.34 8.27 2q3pA4 PHE 48 HA -0.01 0.33 1.05 -0.75 4.62 5.23 2q3pA4 PHE 48 HB2 -0.13 0.06 -0.13 -0.04 3.15 2.91 2q3pA4 PHE 48 HB3 -0.10 -0.02 0.13 -0.04 3.06 3.02 2q3pA4 PHE 48 HD2 -0.14 -0.00 -0.17 -0.04 7.28 6.92 2q3pA4 PHE 48 HE2 -0.92 -0.02 -0.14 -0.04 7.38 6.26 2q3pA4 PHE 48 HZ -0.22 -0.06 -0.10 -0.04 7.32 6.89 2q3pA4 HIS 49 H -0.36 0.74 0.43 -0.55 8.41 8.68 2q3pA4 HIS 49 HA 0.02 0.13 0.82 -0.75 4.63 4.85 2q3pA4 HIS 49 HB2 -0.13 -0.02 0.03 -0.04 3.26 3.10 2q3pA4 HIS 49 HB3 -0.13 0.03 0.10 -0.04 3.20 3.16 2q3pA4 HIS 49 HD2 -0.05 -0.02 0.05 -0.04 6.97 6.91 2q3pA4 HIS 49 HE1 -0.02 -0.01 -0.07 -0.04 7.75 7.61 2q3pA4 TRP 50 H -0.04 0.21 0.24 -0.55 7.97 7.83 2q3pA4 TRP 50 HA -0.27 0.24 1.00 -0.75 4.62 4.84 2q3pA4 TRP 50 HB2 -0.29 0.06 0.25 -0.04 3.23 3.20 2q3pA4 TRP 50 HB3 0.09 -0.01 -0.08 -0.04 3.23 3.20 2q3pA4 TRP 50 HD1 0.17 0.01 -0.03 -0.04 7.22 7.32 2q3pA4 TRP 50 HE1 0.13 0.01 -0.04 -0.04 10.20 10.26 2q3pA4 TRP 50 HE3 0.06 0.08 -0.13 -0.04 7.59 7.55 2q3pA4 TRP 50 HZ2 0.11 0.01 -0.04 -0.04 7.44 7.48 2q3pA4 TRP 50 HZ3 0.24 0.01 -0.15 -0.04 7.13 7.18 2q3pA4 TRP 50 HH2 0.13 -0.00 -0.04 -0.04 7.19 7.25 2q3pA4 GLY 51 H 0.07 0.49 0.38 -0.55 8.43 8.83 2q3pA4 GLY 51 HA2 -0.89 0.07 0.55 -0.51 4.01 3.22 2q3pA4 GLY 51 HA3 -0.32 0.05 0.34 -0.51 4.01 3.57 2q3pA4 LYS 52 H -0.33 0.20 0.20 -0.55 8.42 7.94 2q3pA4 LYS 52 HA -0.29 0.26 1.11 -0.75 4.32 4.64 2q3pA4 LYS 52 HB2 0.23 -0.07 0.10 -0.04 1.87 2.09 2q3pA4 LYS 52 HB3 -0.05 -0.01 0.10 -0.04 1.79 1.78 2q3pA4 LYS 52 HG2 -0.18 0.12 0.09 -0.04 1.46 1.46 2q3pA4 LYS 52 HG3 -0.85 0.00 0.14 -0.04 1.46 0.71 2q3pA4 LYS 52 HD2 0.25 -0.06 0.02 -0.04 1.69 1.86 2q3pA4 LYS 52 HD3 0.06 0.00 0.01 -0.04 1.68 1.71 2q3pA4 LYS 52 HE2 0.32 -0.04 0.02 -0.04 2.99 3.25 2q3pA4 LYS 52 HE3 0.14 -0.03 0.02 -0.04 2.99 3.08 2q3pA4 ASP 53 H -0.15 0.79 0.21 -0.55 8.40 8.70 2q3pA4 ASP 53 HA -0.06 -0.04 0.38 -0.75 4.63 4.16 2q3pA4 ASP 53 HB2 -0.01 -0.00 -0.06 -0.04 2.71 2.60 2q3pA4 ASP 53 HB3 -0.06 0.07 0.22 -0.04 2.70 2.88 2q3pA4 VAL 54 H -0.04 0.09 0.17 -0.55 8.24 7.91 2q3pA4 VAL 54 HA -0.02 0.25 0.88 -0.75 4.13 4.49 2q3pA4 VAL 54 HB -0.02 -0.00 0.19 -0.04 2.12 2.25 2q3pA4 VAL 54 HG13 -0.05 0.06 -0.09 -0.04 0.97 0.85 2q3pA4 VAL 54 HG23 -0.04 -0.02 -0.02 -0.04 0.95 0.83 2q3pA4 SER 55 H 0.02 0.01 -0.05 -0.55 8.46 7.89 2q3pA4 SER 55 HA 0.01 0.10 0.46 -0.75 4.49 4.30 2q3pA4 SER 55 HB2 0.04 -0.12 0.10 -0.04 3.95 3.93 2q3pA4 SER 55 HB3 0.03 0.06 0.09 -0.04 3.93 4.08 2q3pA4 ILE 56 H 0.02 0.00 0.22 -0.55 8.25 7.95 2q3pA4 ILE 56 HA 0.04 0.29 0.93 -0.75 4.18 4.69 2q3pA4 ILE 56 HB 0.01 -0.04 0.09 -0.04 1.89 1.91 2q3pA4 ILE 56 HG12 0.01 0.08 -0.04 -0.04 1.49 1.50 2q3pA4 ILE 56 HG13 0.01 0.03 -0.11 -0.04 1.21 1.09 2q3pA4 ILE 56 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 2q3pA4 ILE 56 HD13 0.00 0.00 -0.00 -0.04 0.88 0.84 2q3pA4 GLU 57 H 0.01 -0.04 0.14 -0.55 8.60 8.16 2q3pA4 GLU 57 HA -0.01 0.16 0.33 -0.75 4.29 4.02 2q3pA4 GLU 57 HB2 -0.01 -0.11 0.04 -0.04 2.09 1.96 2q3pA4 GLU 57 HB3 -0.02 0.10 0.04 -0.04 1.99 2.06 2q3pA4 GLU 57 HG2 -0.01 0.09 0.04 -0.04 2.34 2.42 2q3pA4 GLU 57 HG3 -0.00 -0.10 0.10 -0.04 2.34 2.29 2q3pA4 ASN 58 H 0.01 0.01 -0.67 -0.55 8.53 7.33 2q3pA4 ASN 58 HA -0.18 -0.02 0.21 -0.75 4.76 4.01 2q3pA4 ASN 58 HB2 -0.01 0.09 -0.10 -0.04 2.88 2.82 2q3pA4 ASN 58 HB3 -0.05 0.22 0.13 -0.04 2.79 3.05 2q3pA4 ASN 58 HD21 -0.02 -0.02 0.05 -0.04 7.03 7.00 2q3pA4 ASN 58 HD22 -0.03 0.05 0.07 -0.04 7.74 7.79 2q3pA4 LEU 59 H -0.13 -0.04 -0.19 -0.55 8.37 7.47 2q3pA4 LEU 59 HA -0.13 0.28 0.79 -0.75 4.35 4.54 2q3pA4 LEU 59 HB2 -0.04 -0.09 -0.09 -0.04 1.64 1.38 2q3pA4 LEU 59 HB3 -0.04 0.05 0.07 -0.04 1.64 1.68 2q3pA4 LEU 59 HG -0.05 0.11 -0.43 -0.04 1.64 1.23 2q3pA4 LEU 59 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.81 2q3pA4 LEU 59 HD23 -0.04 0.05 -0.04 -0.04 0.89 0.81 2q3pA4 HIS 60 H -0.44 -0.00 -0.07 -0.55 8.41 7.35 2q3pA4 HIS 60 HA 0.06 0.11 0.36 -0.75 4.63 4.41 2q3pA4 HIS 60 HB2 0.10 0.28 0.06 -0.04 3.26 3.67 2q3pA4 HIS 60 HB3 0.04 -0.08 0.06 -0.04 3.20 3.19 2q3pA4 HIS 60 HD2 0.02 -0.04 -0.06 -0.04 6.97 6.85 2q3pA4 HIS 60 HE1 0.02 0.07 -0.05 -0.04 7.75 7.74 2q3pA4 GLN 61 H -0.19 0.04 -0.44 -0.55 8.47 7.34 2q3pA4 GLN 61 HA 0.06 0.03 0.20 -0.75 4.36 3.90 2q3pA4 GLN 61 HB2 0.31 0.21 -0.12 -0.04 2.15 2.51 2q3pA4 GLN 61 HB3 0.17 -0.01 0.15 -0.04 2.02 2.29 2q3pA4 GLN 61 HG2 0.03 0.18 -0.33 -0.04 2.40 2.24 2q3pA4 GLN 61 HG3 0.07 0.00 -0.10 -0.04 2.39 2.33 2q3pA4 GLN 61 HE21 -0.01 0.00 -0.00 -0.04 6.97 6.91 2q3pA4 GLN 61 HE22 -0.04 -0.00 -0.02 -0.04 7.69 7.59 2q3pA4 GLY 62 H 0.51 0.03 -0.21 -0.55 8.43 8.21 2q3pA4 GLY 62 HA2 0.03 -0.01 0.25 -0.51 4.01 3.77 2q3pA4 GLY 62 HA3 -0.11 0.18 0.58 -0.51 4.01 4.16 2q3pA4 TYR 63 H 0.31 0.28 -0.53 -0.55 8.29 7.80 2q3pA4 TYR 63 HA 0.06 0.18 0.71 -0.75 4.56 4.76 2q3pA4 TYR 63 HB2 0.08 0.05 0.03 -0.04 3.06 3.18 2q3pA4 TYR 63 HB3 0.07 -0.04 0.03 -0.04 2.98 2.99 2q3pA4 TYR 63 HD2 0.07 0.17 -0.23 -0.04 7.15 7.12 2q3pA4 TYR 63 HE2 0.05 -0.01 -0.31 -0.04 6.85 6.53 2q3pA4 THR 64 H 0.21 0.38 0.43 -0.55 8.28 8.75 2q3pA4 THR 64 HA -0.01 0.15 0.97 -0.75 4.39 4.75 2q3pA4 THR 64 HB 0.02 -0.02 0.18 -0.04 4.32 4.46 2q3pA4 THR 64 HG23 -0.00 0.02 -0.19 -0.04 1.22 1.01 2q3pA4 HIS 65 H 0.25 0.28 0.38 -0.55 8.41 8.77 2q3pA4 HIS 65 HA 0.09 0.29 1.18 -0.75 4.63 5.44 2q3pA4 HIS 65 HB2 0.19 -0.05 0.07 -0.04 3.26 3.43 2q3pA4 HIS 65 HB3 -0.03 0.07 0.01 -0.04 3.20 3.20 2q3pA4 HIS 65 HD2 0.57 0.00 -0.06 -0.04 6.97 7.43 2q3pA4 HIS 65 HE1 0.32 0.01 -0.03 -0.04 7.75 8.00 2q3pA4 ILE 66 H -0.11 0.69 0.40 -0.55 8.25 8.68 2q3pA4 ILE 66 HA -0.03 0.25 1.09 -0.75 4.18 4.73 2q3pA4 ILE 66 HB -0.05 -0.03 -0.09 -0.04 1.89 1.68 2q3pA4 ILE 66 HG12 -0.06 0.01 -0.37 -0.04 1.49 1.03 2q3pA4 ILE 66 HG13 -0.01 0.04 -0.05 -0.04 1.21 1.14 2q3pA4 ILE 66 HG23 -0.11 -0.00 -0.08 -0.04 0.93 0.69 2q3pA4 ILE 66 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.65 2q3pA4 PHE 67 H 0.12 0.65 0.37 -0.55 8.34 8.93 2q3pA4 PHE 67 HA -0.08 0.19 1.10 -0.75 4.62 5.08 2q3pA4 PHE 67 HB2 0.16 -0.01 0.18 -0.04 3.15 3.44 2q3pA4 PHE 67 HB3 -0.22 0.04 0.01 -0.04 3.06 2.85 2q3pA4 PHE 67 HD2 0.26 0.10 -0.10 -0.04 7.28 7.49 2q3pA4 PHE 67 HE2 0.26 -0.04 -0.13 -0.04 7.38 7.43 2q3pA4 PHE 67 HZ 0.45 -0.03 -0.11 -0.04 7.32 7.58 2q3pA4 GLU 68 H -0.24 0.75 0.37 -0.55 8.60 8.94 2q3pA4 GLU 68 HA 0.01 0.39 1.18 -0.75 4.29 5.12 2q3pA4 GLU 68 HB2 -0.01 -0.06 -0.14 -0.04 2.09 1.84 2q3pA4 GLU 68 HB3 -0.06 -0.03 0.04 -0.04 1.99 1.90 2q3pA4 GLU 68 HG2 -0.00 0.10 -0.39 -0.04 2.34 2.01 2q3pA4 GLU 68 HG3 0.03 -0.04 -0.14 -0.04 2.34 2.15 2q3pA4 SER 69 H 0.12 0.48 0.37 -0.55 8.46 8.89 2q3pA4 SER 69 HA 0.01 0.37 1.15 -0.75 4.49 5.27 2q3pA4 SER 69 HB2 -0.11 0.09 0.05 -0.04 3.95 3.94 2q3pA4 SER 69 HB3 0.19 0.01 0.08 -0.04 3.93 4.16 2q3pA4 THR 70 H -0.19 0.46 0.36 -0.55 8.28 8.37 2q3pA4 THR 70 HA -0.01 0.22 1.12 -0.75 4.39 4.96 2q3pA4 THR 70 HB -0.11 -0.04 0.14 -0.04 4.32 4.27 2q3pA4 THR 70 HG23 -0.07 -0.00 -0.17 -0.04 1.22 0.94 2q3pA4 PHE 71 H 0.09 0.55 0.39 -0.55 8.34 8.82 2q3pA4 PHE 71 HA -0.05 0.44 0.94 -0.75 4.62 5.20 2q3pA4 PHE 71 HB2 -0.06 -0.02 -0.06 -0.04 3.15 2.97 2q3pA4 PHE 71 HB3 -0.05 -0.20 0.03 -0.04 3.06 2.79 2q3pA4 PHE 71 HD2 -0.07 -0.05 -0.25 -0.04 7.28 6.87 2q3pA4 PHE 71 HE2 -0.23 -0.05 -0.11 -0.04 7.38 6.95 2q3pA4 PHE 71 HZ -1.31 -0.02 -0.11 -0.04 7.32 5.85 2q3pA4 GLU 72 H 0.13 0.22 0.24 -0.55 8.60 8.65 2q3pA4 GLU 72 HA 0.03 0.16 0.64 -0.75 4.29 4.36 2q3pA4 GLU 72 HB2 0.05 -0.08 0.13 -0.04 2.09 2.15 2q3pA4 GLU 72 HB3 0.02 0.00 0.13 -0.04 1.99 2.11 2q3pA4 GLU 72 HG2 0.01 0.04 0.04 -0.04 2.34 2.38 2q3pA4 GLU 72 HG3 0.02 0.11 0.12 -0.04 2.34 2.56 2q3pA4 SER 73 H 0.10 0.17 -0.02 -0.55 8.46 8.16 2q3pA4 SER 73 HA 0.02 0.21 0.37 -0.75 4.49 4.34 2q3pA4 SER 73 HB2 0.01 -0.02 0.18 -0.04 3.95 4.07 2q3pA4 SER 73 HB3 0.02 0.31 -0.26 -0.04 3.93 3.95 2q3pA4 LYS 74 H -0.00 0.26 0.13 -0.55 8.42 8.25 2q3pA4 LYS 74 HA -0.06 0.12 0.36 -0.75 4.32 3.99 2q3pA4 LYS 74 HB2 -0.01 0.00 0.11 -0.04 1.87 1.93 2q3pA4 LYS 74 HB3 -0.02 0.06 0.03 -0.04 1.79 1.81 2q3pA4 LYS 74 HG2 -0.01 0.04 -0.00 -0.04 1.46 1.45 2q3pA4 LYS 74 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 2q3pA4 LYS 74 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 2q3pA4 LYS 74 HD3 0.00 0.00 0.03 -0.04 1.68 1.67 2q3pA4 LYS 74 HE2 0.01 0.03 -0.00 -0.04 2.99 2.99 2q3pA4 LYS 74 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2q3pA4 GLU 75 H -0.01 0.12 -0.17 -0.55 8.60 8.00 2q3pA4 GLU 75 HA -0.02 0.11 0.47 -0.75 4.29 4.10 2q3pA4 GLU 75 HB2 0.01 -0.01 0.05 -0.04 2.09 2.10 2q3pA4 GLU 75 HB3 0.01 0.07 0.01 -0.04 1.99 2.03 2q3pA4 GLU 75 HG2 0.00 0.08 0.02 -0.04 2.34 2.40 2q3pA4 GLU 75 HG3 -0.00 0.05 0.02 -0.04 2.34 2.37 2q3pA4 ALA 76 H 0.02 0.09 -0.24 -0.55 8.40 7.72 2q3pA4 ALA 76 HA 0.07 0.07 0.39 -0.75 4.34 4.12 2q3pA4 ALA 76 HB3 0.17 0.04 0.16 -0.04 1.41 1.74 2q3pA4 VAL 77 H -0.14 0.21 -0.61 -0.55 8.24 7.15 2q3pA4 VAL 77 HA -0.81 0.11 0.48 -0.75 4.13 3.16 2q3pA4 VAL 77 HB -0.21 0.18 0.16 -0.04 2.12 2.21 2q3pA4 VAL 77 HG13 -0.31 -0.01 -0.14 -0.04 0.97 0.47 2q3pA4 VAL 77 HG23 -0.60 0.03 -0.11 -0.04 0.95 0.23 2q3pA4 ALA 78 H -0.09 0.42 0.04 -0.55 8.40 8.22 2q3pA4 ALA 78 HA -0.08 0.04 0.41 -0.75 4.34 3.95 2q3pA4 ALA 78 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 2q3pA4 GLU 79 H -0.01 0.70 -0.04 -0.55 8.60 8.70 2q3pA4 GLU 79 HA 0.02 0.01 0.31 -0.75 4.29 3.88 2q3pA4 GLU 79 HB2 0.10 0.07 0.09 -0.04 2.09 2.31 2q3pA4 GLU 79 HB3 0.09 -0.02 0.02 -0.04 1.99 2.04 2q3pA4 GLU 79 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 2q3pA4 GLU 79 HG3 0.03 0.37 -0.02 -0.04 2.34 2.68 2q3pA4 TYR 80 H 0.11 0.42 -0.33 -0.55 8.29 7.94 2q3pA4 TYR 80 HA 0.06 -0.05 0.42 -0.75 4.56 4.24 2q3pA4 TYR 80 HB2 0.22 0.00 0.12 -0.04 3.06 3.36 2q3pA4 TYR 80 HB3 -0.29 0.08 0.25 -0.04 2.98 2.98 2q3pA4 TYR 80 HD2 -0.22 0.01 -0.00 -0.04 7.15 6.90 2q3pA4 TYR 80 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.74 2q3pA4 ILE 81 H -0.22 0.73 -0.07 -0.55 8.25 8.14 2q3pA4 ILE 81 HA -1.53 -0.03 0.34 -0.75 4.18 2.20 2q3pA4 ILE 81 HB -0.19 0.08 0.17 -0.04 1.89 1.91 2q3pA4 ILE 81 HG12 -0.22 0.23 0.05 -0.04 1.49 1.51 2q3pA4 ILE 81 HG13 -0.13 -0.09 -0.04 -0.04 1.21 0.90 2q3pA4 ILE 81 HG23 -0.12 -0.02 -0.12 -0.04 0.93 0.63 2q3pA4 ILE 81 HD13 -0.36 -0.02 -0.04 -0.04 0.88 0.42 2q3pA4 ALA 82 H -0.10 0.57 -0.22 -0.55 8.40 8.10 2q3pA4 ALA 82 HA -0.01 0.08 0.69 -0.75 4.34 4.35 2q3pA4 ALA 82 HB3 -0.02 -0.03 0.06 -0.04 1.41 1.37 2q3pA4 HIS 83 H 0.04 0.36 -0.29 -0.55 8.41 7.98 2q3pA4 HIS 83 HA 0.02 0.07 0.55 -0.75 4.63 4.51 2q3pA4 HIS 83 HB2 0.05 0.19 0.11 -0.04 3.26 3.56 2q3pA4 HIS 83 HB3 0.05 0.03 0.25 -0.04 3.20 3.48 2q3pA4 HIS 83 HD2 0.07 0.01 0.02 -0.04 6.97 7.01 2q3pA4 HIS 83 HE1 0.04 0.05 -0.01 -0.04 7.75 7.79 2q3pA4 PRO 84 HA 0.05 0.07 0.38 -0.51 4.44 4.43 2q3pA4 PRO 84 HB2 0.02 0.03 0.00 -0.04 2.28 2.30 2q3pA4 PRO 84 HB3 -0.03 0.06 0.13 -0.04 2.02 2.14 2q3pA4 PRO 84 HG2 -0.14 -0.03 0.09 -0.04 2.03 1.91 2q3pA4 PRO 84 HG3 -0.19 0.07 0.10 -0.04 2.03 1.97 2q3pA4 PRO 84 HD2 -1.07 0.07 0.27 -0.04 3.68 2.92 2q3pA4 PRO 84 HD3 -0.22 0.21 0.26 -0.04 3.65 3.86 2q3pA4 ALA 85 H 0.92 0.13 -0.26 -0.55 8.40 8.64 2q3pA4 ALA 85 HA 0.13 0.08 0.43 -0.75 4.34 4.23 2q3pA4 ALA 85 HB3 0.02 0.02 0.02 -0.04 1.41 1.42 2q3pA4 HIS 86 H 0.24 0.23 -0.22 -0.55 8.41 8.12 2q3pA4 HIS 86 HA 0.04 0.03 0.57 -0.75 4.63 4.51 2q3pA4 HIS 86 HB2 -0.41 -0.08 0.06 -0.04 3.26 2.79 2q3pA4 HIS 86 HB3 -0.19 0.33 0.24 -0.04 3.20 3.54 2q3pA4 HIS 86 HD2 -0.44 -0.04 -0.08 -0.04 6.97 6.36 2q3pA4 HIS 86 HE1 -0.12 -0.02 -0.02 -0.04 7.75 7.55 2q3pA4 VAL 87 H 0.15 0.66 0.01 -0.55 8.24 8.51 2q3pA4 VAL 87 HA -0.14 0.02 0.30 -0.75 4.13 3.56 2q3pA4 VAL 87 HB 0.03 -0.04 -0.02 -0.04 2.12 2.06 2q3pA4 VAL 87 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 2q3pA4 VAL 87 HG23 0.11 0.06 -0.07 -0.04 0.95 1.00 2q3pA4 GLU 88 H 0.02 0.40 -0.43 -0.55 8.60 8.05 2q3pA4 GLU 88 HA -0.02 0.04 0.47 -0.75 4.29 4.02 2q3pA4 GLU 88 HB2 0.03 0.05 0.12 -0.04 2.09 2.25 2q3pA4 GLU 88 HB3 0.06 0.05 0.09 -0.04 1.99 2.16 2q3pA4 GLU 88 HG2 0.04 -0.03 -0.13 -0.04 2.34 2.18 2q3pA4 GLU 88 HG3 0.01 -0.03 0.04 -0.04 2.34 2.31 2q3pA4 PHE 89 H 0.10 0.44 -0.12 -0.55 8.34 8.20 2q3pA4 PHE 89 HA -0.06 0.02 0.53 -0.75 4.62 4.36 2q3pA4 PHE 89 HB2 -0.05 0.06 0.16 -0.04 3.15 3.28 2q3pA4 PHE 89 HB3 -0.11 0.08 0.20 -0.04 3.06 3.19 2q3pA4 PHE 89 HD2 -0.13 0.04 -0.06 -0.04 7.28 7.09 2q3pA4 PHE 89 HE2 -0.19 -0.00 -0.05 -0.04 7.38 7.10 2q3pA4 PHE 89 HZ 0.13 0.03 0.03 -0.04 7.32 7.47 2q3pA4 ALA 90 H -0.27 0.95 0.03 -0.55 8.40 8.56 2q3pA4 ALA 90 HA -0.33 -0.08 0.30 -0.75 4.34 3.47 2q3pA4 ALA 90 HB3 -0.46 0.02 -0.01 -0.04 1.41 0.92 2q3pA4 THR 91 H -0.19 0.33 -0.73 -0.55 8.28 7.14 2q3pA4 THR 91 HA -0.11 0.00 0.36 -0.75 4.39 3.89 2q3pA4 THR 91 HB -0.10 0.12 0.08 -0.04 4.32 4.37 2q3pA4 THR 91 HG23 -0.06 -0.03 -0.03 -0.04 1.22 1.06 2q3pA4 ILE 92 H -0.30 0.45 -0.05 -0.55 8.25 7.80 2q3pA4 ILE 92 HA -0.16 0.04 0.45 -0.75 4.18 3.76 2q3pA4 ILE 92 HB -0.65 0.07 0.20 -0.04 1.89 1.47 2q3pA4 ILE 92 HG12 -0.08 -0.04 0.04 -0.04 1.49 1.37 2q3pA4 ILE 92 HG13 -0.13 0.13 0.14 -0.04 1.21 1.31 2q3pA4 ILE 92 HG23 -0.12 -0.02 -0.11 -0.04 0.93 0.63 2q3pA4 ILE 92 HD13 0.08 -0.02 0.02 -0.04 0.88 0.91 2q3pA4 PHE 93 H -0.55 0.41 -0.07 -0.55 8.34 7.57 2q3pA4 PHE 93 HA -0.26 0.01 0.31 -0.75 4.62 3.92 2q3pA4 PHE 93 HB2 -0.80 0.02 0.01 -0.04 3.15 2.34 2q3pA4 PHE 93 HB3 -0.39 0.05 0.03 -0.04 3.06 2.71 2q3pA4 PHE 93 HD2 -0.13 0.02 -0.16 -0.04 7.28 6.98 2q3pA4 PHE 93 HE2 -0.08 -0.03 -0.19 -0.04 7.38 7.04 2q3pA4 PHE 93 HZ -0.48 -0.03 -0.14 -0.04 7.32 6.63 2q3pA4 LEU 94 H -0.07 0.63 -0.07 -0.55 8.37 8.32 2q3pA4 LEU 94 HA -0.02 -0.04 0.38 -0.75 4.35 3.91 2q3pA4 LEU 94 HB2 -0.06 0.20 0.09 -0.04 1.64 1.82 2q3pA4 LEU 94 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.56 2q3pA4 LEU 94 HG 0.00 -0.01 0.04 -0.04 1.64 1.63 2q3pA4 LEU 94 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2q3pA4 LEU 94 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 2q3pA4 GLY 95 H -0.13 0.30 -0.83 -0.55 8.43 7.22 2q3pA4 GLY 95 HA2 -0.07 -0.00 0.40 -0.51 4.01 3.83 2q3pA4 GLY 95 HA3 -0.09 0.07 0.33 -0.51 4.01 3.81 2q3pA4 SER 96 H -0.18 0.58 -0.40 -0.55 8.46 7.91 2q3pA4 SER 96 HA -0.06 0.20 0.94 -0.75 4.49 4.81 2q3pA4 SER 96 HB2 -0.21 0.07 0.06 -0.04 3.95 3.83 2q3pA4 SER 96 HB3 -0.02 -0.15 0.15 -0.04 3.93 3.87 2q3pA4 LEU 97 H -0.10 0.41 -0.06 -0.55 8.37 8.07 2q3pA4 LEU 97 HA -0.12 0.11 1.15 -0.75 4.35 4.73 2q3pA4 LEU 97 HB2 -0.04 0.05 0.00 -0.04 1.64 1.61 2q3pA4 LEU 97 HB3 -0.06 0.01 -0.04 -0.04 1.64 1.50 2q3pA4 LEU 97 HG -0.15 0.11 -0.13 -0.04 1.64 1.43 2q3pA4 LEU 97 HD13 0.17 -0.01 -0.08 -0.04 0.93 0.96 2q3pA4 LEU 97 HD23 -0.50 -0.04 -0.28 -0.04 0.89 0.03 2q3pA4 ASP 98 H -0.08 1.11 0.37 -0.55 8.40 9.25 2q3pA4 ASP 98 HA -0.03 0.11 0.66 -0.75 4.63 4.61 2q3pA4 ASP 98 HB2 -0.01 -0.07 -0.33 -0.04 2.71 2.25 2q3pA4 ASP 98 HB3 -0.05 -0.07 -0.21 -0.04 2.70 2.33 2q3pA4 LYS 99 H -0.08 0.17 0.28 -0.55 8.42 8.23 2q3pA4 LYS 99 HA -0.02 0.21 0.84 -0.75 4.32 4.60 2q3pA4 LYS 99 HB2 -0.30 -0.05 -0.02 -0.04 1.87 1.45 2q3pA4 LYS 99 HB3 -0.48 0.02 -0.20 -0.04 1.79 1.09 2q3pA4 LYS 99 HG2 -0.10 0.04 0.06 -0.04 1.46 1.42 2q3pA4 LYS 99 HG3 -0.16 -0.02 -0.13 -0.04 1.46 1.12 2q3pA4 LYS 99 HD2 -0.54 -0.01 -0.07 -0.04 1.69 1.03 2q3pA4 LYS 99 HD3 -0.77 -0.00 -0.09 -0.04 1.68 0.78 2q3pA4 LYS 99 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.88 2q3pA4 LYS 99 HE3 -0.10 -0.06 -0.02 -0.04 2.99 2.77 2q3pA4 VAL 100 H 0.13 0.30 0.18 -0.55 8.24 8.30 2q3pA4 VAL 100 HA 0.25 0.39 0.90 -0.75 4.13 4.91 2q3pA4 VAL 100 HB 0.10 -0.01 -0.18 -0.04 2.12 1.98 2q3pA4 VAL 100 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.89 2q3pA4 VAL 100 HG23 0.15 0.00 0.01 -0.04 0.95 1.06 2q3pA4 LEU 101 H 0.15 0.48 0.32 -0.55 8.37 8.78 2q3pA4 LEU 101 HA 0.08 0.09 0.60 -0.75 4.35 4.37 2q3pA4 LEU 101 HB2 0.04 0.10 -0.17 -0.04 1.64 1.57 2q3pA4 LEU 101 HB3 -0.13 -0.10 0.02 -0.04 1.64 1.39 2q3pA4 LEU 101 HG 0.01 0.02 0.06 -0.04 1.64 1.69 2q3pA4 LEU 101 HD13 -0.13 -0.00 -0.06 -0.04 0.93 0.70 2q3pA4 LEU 101 HD23 -0.04 0.01 -0.34 -0.04 0.89 0.49 2q3pA4 VAL 102 H 0.05 0.23 0.19 -0.55 8.24 8.17 2q3pA4 VAL 102 HA 0.01 0.44 1.15 -0.75 4.13 4.98 2q3pA4 VAL 102 HB 0.09 -0.04 0.07 -0.04 2.12 2.20 2q3pA4 VAL 102 HG13 0.10 -0.00 -0.16 -0.04 0.97 0.87 2q3pA4 VAL 102 HG23 0.09 -0.01 -0.15 -0.04 0.95 0.85 2q3pA4 ILE 103 H 0.02 0.58 0.26 -0.55 8.25 8.56 2q3pA4 ILE 103 HA 0.07 0.08 0.71 -0.75 4.18 4.29 2q3pA4 ILE 103 HB 0.03 -0.04 0.03 -0.04 1.89 1.87 2q3pA4 ILE 103 HG12 0.03 0.02 0.13 -0.04 1.49 1.63 2q3pA4 ILE 103 HG13 0.02 0.04 -0.36 -0.04 1.21 0.86 2q3pA4 ILE 103 HG23 0.07 -0.01 -0.19 -0.04 0.93 0.76 2q3pA4 ILE 103 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.76 2q3pA4 ASP 104 H 0.11 0.12 0.17 -0.55 8.40 8.25 2q3pA4 ASP 104 HA 0.15 0.33 0.93 -0.75 4.63 5.29 2q3pA4 ASP 104 HB2 0.07 -0.03 0.05 -0.04 2.71 2.75 2q3pA4 ASP 104 HB3 0.05 -0.01 -0.01 -0.04 2.70 2.69 2q3pA4 TYR 105 H -0.05 0.41 0.31 -0.55 8.29 8.41 2q3pA4 TYR 105 HA 0.02 0.05 0.49 -0.75 4.56 4.38 2q3pA4 TYR 105 HB2 0.01 -0.00 0.03 -0.04 3.06 3.06 2q3pA4 TYR 105 HB3 0.01 0.11 -0.30 -0.04 2.98 2.77 2q3pA4 TYR 105 HD2 0.01 0.07 -0.35 -0.04 7.15 6.84 2q3pA4 TYR 105 HE2 -0.00 -0.02 -0.08 -0.04 6.85 6.71 2q3pA4 LYS 106 H 0.13 0.17 0.11 -0.55 8.42 8.28 2q3pA4 LYS 106 HA -0.08 0.36 0.94 -0.75 4.32 4.79 2q3pA4 LYS 106 HB2 0.05 -0.08 0.17 -0.04 1.87 1.97 2q3pA4 LYS 106 HB3 0.02 0.13 0.05 -0.04 1.79 1.94 2q3pA4 LYS 106 HG2 -0.01 0.12 -0.08 -0.04 1.46 1.46 2q3pA4 LYS 106 HG3 0.01 -0.14 -0.11 -0.04 1.46 1.18 2q3pA4 LYS 106 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 2q3pA4 LYS 106 HD3 0.01 0.06 0.00 -0.04 1.68 1.71 2q3pA4 LYS 106 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 2q3pA4 LYS 106 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 2q3pA4 PRO 107 HA 0.31 -0.05 0.40 -0.51 4.44 4.59 2q3pA4 PRO 107 HB2 0.03 0.02 0.05 -0.04 2.28 2.34 2q3pA4 PRO 107 HB3 0.13 0.00 0.03 -0.04 2.02 2.14 2q3pA4 PRO 107 HG2 -0.10 0.02 -0.00 -0.04 2.03 1.91 2q3pA4 PRO 107 HG3 -0.23 -0.02 0.01 -0.04 2.03 1.76 2q3pA4 PRO 107 HD2 -0.08 0.32 0.26 -0.04 3.68 4.14 2q3pA4 PRO 107 HD3 -0.32 0.20 0.36 -0.04 3.65 3.85 2q3pA4 THR 108 H 0.10 0.12 0.24 -0.55 8.28 8.20 2q3pA4 THR 108 HA 0.03 0.21 0.88 -0.75 4.39 4.75 2q3pA4 THR 108 HB 0.03 -0.06 0.02 -0.04 4.32 4.28 2q3pA4 THR 108 HG23 0.02 -0.00 0.03 -0.04 1.22 1.23 2q3pA4 SER 109 H 0.02 0.32 0.18 -0.55 8.46 8.42 2q3pA4 SER 109 HA 0.01 0.07 0.50 -0.75 4.49 4.32 2q3pA4 SER 109 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 2q3pA4 SER 109 HB3 0.01 0.10 -0.31 -0.04 3.93 3.69 2q3pA4 VAL 110 H -0.00 0.14 0.09 -0.55 8.24 7.92 2q3pA4 VAL 110 HA 0.00 0.04 0.44 -0.75 4.13 3.85 2q3pA4 VAL 110 HB -0.00 -0.01 0.20 -0.04 2.12 2.27 2q3pA4 VAL 110 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 2q3pA4 VAL 110 HG23 -0.00 0.00 0.07 -0.04 0.95 0.97 2q3pA4 SER 111 H 0.00 0.26 0.41 -0.55 8.46 8.58 2q3pA4 SER 111 HA 0.00 0.09 0.86 -0.75 4.49 4.69 2q3pA4 SER 111 HB2 0.00 0.01 0.00 -0.04 3.95 3.92 2q3pA4 SER 111 HB3 0.00 -0.03 -0.23 -0.04 3.93 3.64 2q3pA4 LEU 112 H 0.00 0.09 0.06 -0.55 8.37 7.97 2q3pA4 LEU 112 HA 0.00 0.25 0.71 -0.75 4.35 4.56 2q3pA4 LEU 112 HB2 -0.00 0.01 0.07 -0.04 1.64 1.68 2q3pA4 LEU 112 HB3 -0.00 0.03 0.06 -0.04 1.64 1.69 2q3pA4 LEU 112 HG -0.00 -0.03 -0.21 -0.04 1.64 1.36 2q3pA4 LEU 112 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2q3pA4 LEU 112 HD23 -0.00 0.04 -0.05 -0.04 0.89 0.84