============================================================================= 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. HIS 2 0.900 41.159 27.739 21.196 -99.200 -91.000 TYR 3 0.840 44.768 35.217 18.958 -99.200 -91.000 PHE 22 1.000 40.881 36.200 38.559 -99.200 -91.000 PHE 38 1.000 45.254 33.650 32.103 -99.200 -91.000 HIS 39 0.900 47.498 41.694 31.268 -99.200 -91.000 TYR 41 0.840 41.555 44.574 31.046 -99.200 -91.000 TRP 52 1.040 42.575 41.295 26.548 -99.200 -91.000 TRP6 52 1.020 43.986 43.200 26.568 -99.200 -91.000 TRP 55 1.040 44.794 29.311 25.932 -99.200 -91.000 TRP6 55 1.020 45.790 28.780 28.011 -99.200 -91.000 HIS 64 0.900 44.655 27.809 32.704 -99.200 -91.000 PHE 65 1.000 40.095 26.163 32.451 -99.200 -91.000 HIS 69 0.900 49.270 27.026 37.361 -99.200 -91.000 TRP 83 1.040 31.242 38.986 27.666 -99.200 -91.000 TRP6 83 1.020 33.162 39.158 26.297 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q8bA1 SER 12 HA 0.08 0.07 0.18 -0.75 4.49 4.06 1q8bA1 SER 12 HB2 0.06 -0.09 0.01 -0.04 3.95 3.88 1q8bA1 SER 12 HB3 0.06 0.00 0.05 -0.04 3.93 4.01 1q8bA1 HIS 14 HA 0.19 -0.04 0.39 -0.75 4.63 4.42 1q8bA1 HIS 14 HB2 0.14 -0.13 -0.13 -0.04 3.26 3.11 1q8bA1 HIS 14 HB3 0.27 -0.07 -0.04 -0.04 3.20 3.32 1q8bA1 HIS 14 HD2 0.19 -0.03 -0.23 -0.04 6.97 6.85 1q8bA1 HIS 14 HE1 0.08 0.02 -0.10 -0.04 7.75 7.71 1q8bA1 TYR 15 H 0.16 0.68 0.40 -0.55 8.29 8.99 1q8bA1 TYR 15 HA 0.05 0.24 1.02 -0.75 4.56 5.11 1q8bA1 TYR 15 HB2 -0.03 0.01 0.18 -0.04 3.06 3.18 1q8bA1 TYR 15 HB3 -0.01 -0.02 -0.04 -0.04 2.98 2.86 1q8bA1 TYR 15 HD2 -0.02 -0.00 0.01 -0.04 7.15 7.10 1q8bA1 TYR 15 HE2 -0.04 -0.00 -0.06 -0.04 6.85 6.71 1q8bA1 ILE 16 H 0.16 0.81 0.38 -0.55 8.25 9.05 1q8bA1 ILE 16 HA 0.14 0.17 0.97 -0.75 4.18 4.70 1q8bA1 ILE 16 HB 0.38 -0.04 0.00 -0.04 1.89 2.19 1q8bA1 ILE 16 HG12 0.13 0.08 -0.04 -0.04 1.49 1.62 1q8bA1 ILE 16 HG13 0.20 -0.03 -0.61 -0.04 1.21 0.73 1q8bA1 ILE 16 HG23 0.21 -0.00 -0.24 -0.04 0.93 0.85 1q8bA1 ILE 16 HD13 0.37 -0.02 -0.12 -0.04 0.88 1.06 1q8bA1 THR 17 H 0.18 0.27 0.21 -0.55 8.28 8.40 1q8bA1 THR 17 HA 0.21 0.40 1.07 -0.75 4.39 5.31 1q8bA1 THR 17 HB 0.31 -0.06 0.13 -0.04 4.32 4.66 1q8bA1 THR 17 HG23 0.38 0.01 -0.08 -0.04 1.22 1.48 1q8bA1 ALA 18 H -0.06 0.72 0.35 -0.55 8.40 8.86 1q8bA1 ALA 18 HA -0.47 0.17 1.04 -0.75 4.34 4.32 1q8bA1 ALA 18 HB3 -0.08 -0.02 -0.02 -0.04 1.41 1.25 1q8bA1 CYS 19 H -1.11 0.53 0.36 -0.55 8.50 7.74 1q8bA1 CYS 19 HA -0.54 0.32 0.97 -0.75 4.58 4.58 1q8bA1 CYS 19 HB2 -1.28 0.02 -0.04 -0.04 2.97 1.63 1q8bA1 CYS 19 HB3 -1.78 -0.12 0.19 -0.04 2.97 1.22 1q8bA1 LEU 20 H -0.30 0.91 0.34 -0.55 8.37 8.77 1q8bA1 LEU 20 HA -0.14 0.08 1.05 -0.75 4.35 4.58 1q8bA1 LEU 20 HB2 -0.21 -0.08 0.07 -0.04 1.64 1.38 1q8bA1 LEU 20 HB3 -0.06 0.00 -0.06 -0.04 1.64 1.48 1q8bA1 LEU 20 HG -0.13 0.14 -0.13 -0.04 1.64 1.48 1q8bA1 LEU 20 HD13 0.12 -0.02 -0.15 -0.04 0.93 0.84 1q8bA1 LEU 20 HD23 0.00 -0.02 -0.25 -0.04 0.89 0.58 1q8bA1 LYS 21 H -0.06 0.67 0.40 -0.55 8.42 8.88 1q8bA1 LYS 21 HA -0.06 0.22 0.95 -0.75 4.32 4.68 1q8bA1 LYS 21 HB2 -0.02 -0.06 0.07 -0.04 1.87 1.82 1q8bA1 LYS 21 HB3 -0.01 -0.04 0.12 -0.04 1.79 1.81 1q8bA1 LYS 21 HG2 -0.01 0.18 -0.12 -0.04 1.46 1.47 1q8bA1 LYS 21 HG3 -0.00 0.04 0.08 -0.04 1.46 1.54 1q8bA1 LYS 21 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.60 1q8bA1 LYS 21 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.51 1q8bA1 LYS 21 HE2 0.00 0.12 -0.04 -0.04 2.99 3.03 1q8bA1 LYS 21 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1q8bA1 ILE 22 H -0.05 0.63 0.28 -0.55 8.25 8.56 1q8bA1 ILE 22 HA -0.02 0.10 0.80 -0.75 4.18 4.30 1q8bA1 ILE 22 HB -0.04 0.07 0.16 -0.04 1.89 2.04 1q8bA1 ILE 22 HG12 -0.09 -0.02 -0.13 -0.04 1.49 1.20 1q8bA1 ILE 22 HG13 -0.12 -0.03 -0.26 -0.04 1.21 0.76 1q8bA1 ILE 22 HG23 -0.01 0.05 -0.03 -0.04 0.93 0.90 1q8bA1 ILE 22 HD13 -0.10 -0.03 -0.16 -0.04 0.88 0.55 1q8bA1 ILE 23 H 0.01 0.41 0.26 -0.55 8.25 8.38 1q8bA1 ILE 23 HA 0.00 0.17 0.82 -0.75 4.18 4.42 1q8bA1 ILE 23 HB 0.01 -0.05 0.06 -0.04 1.89 1.87 1q8bA1 ILE 23 HG12 0.02 -0.04 -0.37 -0.04 1.49 1.06 1q8bA1 ILE 23 HG13 0.02 0.14 -0.30 -0.04 1.21 1.02 1q8bA1 ILE 23 HG23 0.01 0.01 -0.18 -0.04 0.93 0.72 1q8bA1 ILE 23 HD13 0.02 -0.02 -0.19 -0.04 0.88 0.64 1q8bA1 SER 24 H 0.01 0.17 0.12 -0.55 8.46 8.23 1q8bA1 SER 24 HA 0.01 0.13 0.65 -0.75 4.49 4.53 1q8bA1 SER 24 HB2 0.03 0.16 0.19 -0.04 3.95 4.28 1q8bA1 SER 24 HB3 0.03 0.03 0.16 -0.04 3.93 4.11 1q8bA1 ASP 25 H 0.01 0.12 0.14 -0.55 8.40 8.12 1q8bA1 ASP 25 HA 0.00 0.27 0.82 -0.75 4.63 4.97 1q8bA1 ASP 25 HB2 0.00 -0.02 0.15 -0.04 2.71 2.81 1q8bA1 ASP 25 HB3 0.00 0.06 0.01 -0.04 2.70 2.74 1q8bA1 LYS 26 H 0.01 0.01 -0.20 -0.55 8.42 7.69 1q8bA1 LYS 26 HA 0.01 0.08 0.48 -0.75 4.32 4.14 1q8bA1 LYS 26 HB2 0.02 0.03 -0.04 -0.04 1.87 1.84 1q8bA1 LYS 26 HB3 0.02 -0.04 0.05 -0.04 1.79 1.78 1q8bA1 LYS 26 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 1q8bA1 LYS 26 HG3 0.02 -0.05 0.03 -0.04 1.46 1.42 1q8bA1 LYS 26 HD2 0.03 0.04 -0.03 -0.04 1.69 1.68 1q8bA1 LYS 26 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1q8bA1 LYS 26 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 1q8bA1 LYS 26 HE3 0.01 0.03 0.00 -0.04 2.99 3.00 1q8bA1 ASP 27 H 0.01 0.09 0.14 -0.55 8.40 8.09 1q8bA1 ASP 27 HA 0.00 0.13 0.46 -0.75 4.63 4.47 1q8bA1 ASP 27 HB2 0.01 0.11 0.16 -0.04 2.71 2.95 1q8bA1 ASP 27 HB3 0.01 -0.06 0.18 -0.04 2.70 2.79 1q8bA1 LEU 28 H -0.01 0.20 0.19 -0.55 8.37 8.21 1q8bA1 LEU 28 HA -0.02 0.11 0.31 -0.75 4.35 4.00 1q8bA1 LEU 28 HB2 -0.02 0.09 0.16 -0.04 1.64 1.83 1q8bA1 LEU 28 HB3 -0.01 -0.07 0.12 -0.04 1.64 1.64 1q8bA1 LEU 28 HG -0.04 0.01 -0.14 -0.04 1.64 1.43 1q8bA1 LEU 28 HD13 -0.08 0.01 0.02 -0.04 0.93 0.85 1q8bA1 LEU 28 HD23 -0.03 0.02 0.03 -0.04 0.89 0.87 1q8bA1 ASN 29 H 0.00 -0.00 -0.26 -0.55 8.53 7.73 1q8bA1 ASN 29 HA 0.00 0.13 0.43 -0.75 4.76 4.57 1q8bA1 ASN 29 HB2 0.01 -0.07 0.03 -0.04 2.88 2.81 1q8bA1 ASN 29 HB3 0.01 0.06 0.01 -0.04 2.79 2.83 1q8bA1 ASN 29 HD21 0.00 0.03 0.03 -0.04 7.03 7.04 1q8bA1 ASN 29 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 1q8bA1 GLU 30 H 0.01 -0.02 -0.19 -0.55 8.60 7.86 1q8bA1 GLU 30 HA 0.02 0.04 0.38 -0.75 4.29 3.97 1q8bA1 GLU 30 HB2 0.02 0.10 0.10 -0.04 2.09 2.28 1q8bA1 GLU 30 HB3 0.02 0.01 -0.01 -0.04 1.99 1.96 1q8bA1 GLU 30 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 1q8bA1 GLU 30 HG3 0.01 -0.10 0.08 -0.04 2.34 2.29 1q8bA1 ILE 31 H 0.03 0.49 -0.29 -0.55 8.25 7.93 1q8bA1 ILE 31 HA 0.11 -0.01 0.19 -0.75 4.18 3.71 1q8bA1 ILE 31 HB 0.01 0.15 0.03 -0.04 1.89 2.04 1q8bA1 ILE 31 HG12 0.07 -0.05 -0.09 -0.04 1.49 1.37 1q8bA1 ILE 31 HG13 0.03 0.04 -0.24 -0.04 1.21 1.00 1q8bA1 ILE 31 HG23 0.10 -0.02 -0.02 -0.04 0.93 0.95 1q8bA1 ILE 31 HD13 0.01 -0.02 -0.21 -0.04 0.88 0.62 1q8bA1 LYS 33 HA 0.04 -0.09 0.36 -0.75 4.32 3.87 1q8bA1 LYS 33 HB2 0.03 0.21 0.10 -0.04 1.87 2.18 1q8bA1 LYS 33 HB3 0.02 -0.08 -0.02 -0.04 1.79 1.67 1q8bA1 LYS 33 HG2 0.02 -0.07 0.08 -0.04 1.46 1.45 1q8bA1 LYS 33 HG3 0.02 0.19 0.11 -0.04 1.46 1.74 1q8bA1 LYS 33 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1q8bA1 LYS 33 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1q8bA1 LYS 33 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1q8bA1 LYS 33 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 1q8bA1 GLU 34 H 0.09 0.57 -0.83 -0.55 8.60 7.88 1q8bA1 GLU 34 HA -0.01 -0.01 0.52 -0.75 4.29 4.04 1q8bA1 GLU 34 HB2 0.08 0.26 0.21 -0.04 2.09 2.60 1q8bA1 GLU 34 HB3 -0.09 -0.08 0.03 -0.04 1.99 1.81 1q8bA1 GLU 34 HG2 0.03 0.11 0.00 -0.04 2.34 2.44 1q8bA1 GLU 34 HG3 0.01 -0.02 0.00 -0.04 2.34 2.29 1q8bA1 PHE 35 H 0.30 0.53 0.16 -0.55 8.34 8.77 1q8bA1 PHE 35 HA 0.05 0.06 0.50 -0.75 4.62 4.48 1q8bA1 PHE 35 HB2 -0.01 0.10 -0.07 -0.04 3.15 3.13 1q8bA1 PHE 35 HB3 0.01 -0.03 -0.10 -0.04 3.06 2.90 1q8bA1 PHE 35 HD2 0.04 0.16 -0.01 -0.04 7.28 7.42 1q8bA1 PHE 35 HE2 0.04 -0.00 -0.10 -0.04 7.38 7.27 1q8bA1 PHE 35 HZ 0.02 -0.03 -0.14 -0.04 7.32 7.13 1q8bA1 LYS 36 H 0.11 0.22 -0.39 -0.55 8.42 7.81 1q8bA1 LYS 36 HA 0.09 0.07 0.50 -0.75 4.32 4.22 1q8bA1 LYS 36 HB2 0.05 0.14 0.14 -0.04 1.87 2.16 1q8bA1 LYS 36 HB3 0.04 -0.02 0.03 -0.04 1.79 1.80 1q8bA1 LYS 36 HG2 0.06 0.00 -0.03 -0.04 1.46 1.45 1q8bA1 LYS 36 HG3 0.04 0.02 0.04 -0.04 1.46 1.51 1q8bA1 LYS 36 HD2 0.06 -0.01 0.05 -0.04 1.69 1.74 1q8bA1 LYS 36 HD3 0.07 -0.05 0.01 -0.04 1.68 1.67 1q8bA1 LYS 36 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1q8bA1 LYS 36 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 1q8bA1 LYS 37 H 0.02 0.51 -0.14 -0.55 8.42 8.26 1q8bA1 LYS 37 HA -0.02 0.03 0.46 -0.75 4.32 4.04 1q8bA1 LYS 37 HB2 -0.03 0.12 0.18 -0.04 1.87 2.10 1q8bA1 LYS 37 HB3 -0.03 -0.07 0.04 -0.04 1.79 1.70 1q8bA1 LYS 37 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.39 1q8bA1 LYS 37 HG3 0.00 0.35 0.12 -0.04 1.46 1.89 1q8bA1 LYS 37 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 1q8bA1 LYS 37 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1q8bA1 LYS 37 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1q8bA1 LYS 37 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1q8bA1 LEU 38 H -0.05 0.51 -0.18 -0.55 8.37 8.11 1q8bA1 LEU 38 HA -0.11 -0.01 0.37 -0.75 4.35 3.84 1q8bA1 LEU 38 HB2 -0.16 0.06 0.12 -0.04 1.64 1.62 1q8bA1 LEU 38 HB3 -0.09 0.08 0.15 -0.04 1.64 1.74 1q8bA1 LEU 38 HG -0.21 -0.01 -0.31 -0.04 1.64 1.07 1q8bA1 LEU 38 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.82 1q8bA1 LEU 38 HD23 -0.08 -0.00 -0.06 -0.04 0.89 0.71 1q8bA1 GLU 39 H 0.06 0.60 -0.23 -0.55 8.60 8.49 1q8bA1 GLU 39 HA 0.08 -0.02 0.32 -0.75 4.29 3.92 1q8bA1 GLU 39 HB2 0.29 -0.06 0.09 -0.04 2.09 2.37 1q8bA1 GLU 39 HB3 0.12 0.08 0.22 -0.04 1.99 2.38 1q8bA1 GLU 39 HG2 0.13 0.00 -0.21 -0.04 2.34 2.23 1q8bA1 GLU 39 HG3 0.28 0.14 0.05 -0.04 2.34 2.76 1q8bA1 GLU 40 H -0.01 0.51 -0.26 -0.55 8.60 8.29 1q8bA1 GLU 40 HA -0.02 0.03 0.41 -0.75 4.29 3.96 1q8bA1 GLU 40 HB2 -0.01 0.07 0.16 -0.04 2.09 2.27 1q8bA1 GLU 40 HB3 -0.05 0.08 0.15 -0.04 1.99 2.13 1q8bA1 GLU 40 HG2 -0.04 -0.02 -0.10 -0.04 2.34 2.15 1q8bA1 GLU 40 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.32 1q8bA1 GLU 41 H -0.18 0.49 -0.13 -0.55 8.60 8.24 1q8bA1 GLU 41 HA -0.20 0.07 0.55 -0.75 4.29 3.95 1q8bA1 GLU 41 HB2 -0.51 0.10 0.14 -0.04 2.09 1.78 1q8bA1 GLU 41 HB3 -0.97 -0.12 0.01 -0.04 1.99 0.87 1q8bA1 GLU 41 HG2 -0.13 0.13 0.04 -0.04 2.34 2.34 1q8bA1 GLU 41 HG3 -0.13 -0.08 0.01 -0.04 2.34 2.10 1q8bA1 THR 42 H -0.32 0.71 -0.04 -0.55 8.28 8.08 1q8bA1 THR 42 HA -0.07 -0.02 0.47 -0.75 4.39 4.02 1q8bA1 THR 42 HB -0.20 -0.08 0.06 -0.04 4.32 4.07 1q8bA1 THR 42 HG23 -0.27 0.20 -0.00 -0.04 1.22 1.11 1q8bA1 ASN 43 H -0.13 0.45 -0.30 -0.55 8.53 8.01 1q8bA1 ASN 43 HA -0.09 0.04 0.38 -0.75 4.76 4.34 1q8bA1 ASN 43 HB2 -0.04 0.14 0.13 -0.04 2.88 3.07 1q8bA1 ASN 43 HB3 -0.03 -0.03 0.04 -0.04 2.79 2.73 1q8bA1 ASN 43 HD21 0.14 0.32 0.22 -0.04 7.03 7.66 1q8bA1 ASN 43 HD22 0.06 0.39 0.10 -0.04 7.74 8.26 1q8bA1 LYS 44 H -0.08 0.23 -0.61 -0.55 8.42 7.40 1q8bA1 LYS 44 HA -0.02 0.13 0.63 -0.75 4.32 4.30 1q8bA1 LYS 44 HB2 -0.05 0.15 0.10 -0.04 1.87 2.03 1q8bA1 LYS 44 HB3 -0.01 -0.12 0.09 -0.04 1.79 1.71 1q8bA1 LYS 44 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.35 1q8bA1 LYS 44 HG3 -0.05 0.22 0.05 -0.04 1.46 1.64 1q8bA1 LYS 44 HD2 -0.06 -0.03 0.05 -0.04 1.69 1.61 1q8bA1 LYS 44 HD3 -0.02 -0.08 0.02 -0.04 1.68 1.56 1q8bA1 LYS 44 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1q8bA1 LYS 44 HE3 -0.04 0.12 -0.05 -0.04 2.99 2.98 1q8bA1 GLU 45 H 0.00 0.30 -0.30 -0.55 8.60 8.06 1q8bA1 GLU 45 HA 0.08 -0.05 0.47 -0.75 4.29 4.03 1q8bA1 GLU 45 HB2 0.15 0.13 0.11 -0.04 2.09 2.44 1q8bA1 GLU 45 HB3 0.17 -0.17 0.06 -0.04 1.99 2.00 1q8bA1 GLU 45 HG2 0.23 -0.07 0.06 -0.04 2.34 2.52 1q8bA1 GLU 45 HG3 0.12 0.10 0.22 -0.04 2.34 2.73 1q8bA1 GLU 46 H 0.06 0.05 0.19 -0.55 8.60 8.36 1q8bA1 GLU 46 HA 0.04 0.19 0.38 -0.75 4.29 4.14 1q8bA1 GLU 46 HB2 0.04 -0.04 0.20 -0.04 2.09 2.25 1q8bA1 GLU 46 HB3 0.05 -0.05 0.03 -0.04 1.99 1.98 1q8bA1 GLU 46 HG2 0.03 -0.05 0.04 -0.04 2.34 2.32 1q8bA1 GLU 46 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 1q8bA1 GLY 47 H 0.12 0.00 -0.12 -0.55 8.43 7.89 1q8bA1 GLY 47 HA2 0.12 0.12 0.46 -0.51 4.01 4.20 1q8bA1 GLY 47 HA3 0.18 -0.12 0.33 -0.51 4.01 3.89 1q8bA1 CYS 48 H 0.10 0.41 -0.57 -0.55 8.50 7.89 1q8bA1 CYS 48 HA -0.15 0.02 0.84 -0.75 4.58 4.55 1q8bA1 CYS 48 HB2 -0.05 -0.16 0.00 -0.04 2.97 2.73 1q8bA1 CYS 48 HB3 -0.08 0.25 0.10 -0.04 2.97 3.20 1q8bA1 ILE 49 H -0.24 0.41 0.36 -0.55 8.25 8.23 1q8bA1 ILE 49 HA -0.08 0.10 0.60 -0.75 4.18 4.05 1q8bA1 ILE 49 HB -0.19 0.01 -0.07 -0.04 1.89 1.60 1q8bA1 ILE 49 HG12 -0.03 -0.01 -0.08 -0.04 1.49 1.33 1q8bA1 ILE 49 HG13 -0.02 -0.05 -0.20 -0.04 1.21 0.89 1q8bA1 ILE 49 HG23 -0.10 -0.02 -0.14 -0.04 0.93 0.63 1q8bA1 ILE 49 HD13 -0.03 0.02 -0.22 -0.04 0.88 0.60 1q8bA1 THR 50 H -0.36 0.46 0.32 -0.55 8.28 8.15 1q8bA1 THR 50 HA -0.11 0.20 0.58 -0.75 4.39 4.31 1q8bA1 THR 50 HB -0.04 -0.01 0.02 -0.04 4.32 4.24 1q8bA1 THR 50 HG23 -0.09 -0.00 -0.25 -0.04 1.22 0.84 1q8bA1 PHE 51 H 0.04 0.30 0.10 -0.55 8.34 8.23 1q8bA1 PHE 51 HA -0.14 0.23 0.78 -0.75 4.62 4.73 1q8bA1 PHE 51 HB2 -0.43 0.04 -0.19 -0.04 3.15 2.53 1q8bA1 PHE 51 HB3 -0.15 0.01 0.02 -0.04 3.06 2.91 1q8bA1 PHE 51 HD2 -0.13 -0.01 -0.16 -0.04 7.28 6.94 1q8bA1 PHE 51 HE2 0.12 -0.02 -0.15 -0.04 7.38 7.29 1q8bA1 PHE 51 HZ 0.16 -0.02 -0.14 -0.04 7.32 7.28 1q8bA1 HIS 52 H -0.29 0.57 0.29 -0.55 8.41 8.43 1q8bA1 HIS 52 HA 0.01 0.12 0.83 -0.75 4.63 4.84 1q8bA1 HIS 52 HB2 0.07 0.02 -0.15 -0.04 3.26 3.16 1q8bA1 HIS 52 HB3 0.09 -0.02 0.08 -0.04 3.20 3.30 1q8bA1 HIS 52 HD2 -0.41 -0.03 -0.13 -0.04 6.97 6.35 1q8bA1 HIS 52 HE1 -0.02 -0.02 0.02 -0.04 7.75 7.68 1q8bA1 ALA 53 H -0.33 0.23 0.16 -0.55 8.40 7.91 1q8bA1 ALA 53 HA -0.42 0.21 0.99 -0.75 4.34 4.37 1q8bA1 ALA 53 HB3 -0.01 0.00 -0.05 -0.04 1.41 1.31 1q8bA1 TYR 54 H -0.59 0.32 0.23 -0.55 8.29 7.70 1q8bA1 TYR 54 HA -0.29 0.13 0.57 -0.75 4.56 4.22 1q8bA1 TYR 54 HB2 -0.26 0.04 0.10 -0.04 3.06 2.90 1q8bA1 TYR 54 HB3 -0.56 0.02 -0.29 -0.04 2.98 2.11 1q8bA1 TYR 54 HD2 -0.60 0.14 -0.26 -0.04 7.15 6.39 1q8bA1 TYR 54 HE2 -0.83 -0.01 -0.13 -0.04 6.85 5.84 1q8bA1 PRO 55 HA -0.25 0.11 0.87 -0.51 4.44 4.66 1q8bA1 PRO 55 HB2 -0.07 0.15 0.05 -0.04 2.28 2.37 1q8bA1 PRO 55 HB3 -0.13 -0.03 0.08 -0.04 2.02 1.91 1q8bA1 PRO 55 HG2 0.00 0.04 0.10 -0.04 2.03 2.14 1q8bA1 PRO 55 HG3 -0.03 -0.00 0.06 -0.04 2.03 2.01 1q8bA1 PRO 55 HD2 0.04 0.09 0.23 -0.04 3.68 3.99 1q8bA1 PRO 55 HD3 -0.07 0.11 0.14 -0.04 3.65 3.80 1q8bA1 LEU 56 H -0.15 0.42 0.20 -0.55 8.37 8.30 1q8bA1 LEU 56 HA 0.05 0.09 0.51 -0.75 4.35 4.24 1q8bA1 LEU 56 HB2 -0.06 0.02 0.06 -0.04 1.64 1.62 1q8bA1 LEU 56 HB3 0.01 -0.15 0.18 -0.04 1.64 1.63 1q8bA1 LEU 56 HG -0.01 0.01 -0.02 -0.04 1.64 1.57 1q8bA1 LEU 56 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 1q8bA1 LEU 56 HD23 -0.24 -0.00 -0.21 -0.04 0.89 0.39 1q8bA1 GLU 57 H 0.02 0.08 0.12 -0.55 8.60 8.27 1q8bA1 GLU 57 HA 0.01 0.15 0.41 -0.75 4.29 4.11 1q8bA1 GLU 57 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 1q8bA1 GLU 57 HB3 0.01 -0.03 0.08 -0.04 1.99 2.00 1q8bA1 GLU 57 HG2 0.03 -0.00 0.09 -0.04 2.34 2.42 1q8bA1 GLU 57 HG3 0.02 0.01 0.05 -0.04 2.34 2.39 1q8bA1 PRO 58 HA -0.02 0.09 0.44 -0.51 4.44 4.44 1q8bA1 PRO 58 HB2 -0.00 -0.02 0.12 -0.04 2.28 2.33 1q8bA1 PRO 58 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1q8bA1 PRO 58 HG2 -0.00 0.04 0.11 -0.04 2.03 2.13 1q8bA1 PRO 58 HG3 -0.01 0.08 0.13 -0.04 2.03 2.19 1q8bA1 PRO 58 HD2 0.00 0.06 0.22 -0.04 3.68 3.91 1q8bA1 PRO 58 HD3 0.00 0.21 0.24 -0.04 3.65 4.06 1q8bA1 SER 59 H -0.00 0.08 -0.18 -0.55 8.46 7.81 1q8bA1 SER 59 HA -0.00 0.08 0.34 -0.75 4.49 4.15 1q8bA1 SER 59 HB2 0.00 0.05 0.04 -0.04 3.95 4.00 1q8bA1 SER 59 HB3 0.00 -0.03 0.08 -0.04 3.93 3.94 1q8bA1 GLU 60 H -0.01 0.36 -0.44 -0.55 8.60 7.97 1q8bA1 GLU 60 HA 0.00 0.06 0.43 -0.75 4.29 4.03 1q8bA1 GLU 60 HB2 -0.01 0.15 0.03 -0.04 2.09 2.21 1q8bA1 GLU 60 HB3 -0.00 -0.01 -0.04 -0.04 1.99 1.89 1q8bA1 GLU 60 HG2 0.01 -0.10 0.01 -0.04 2.34 2.22 1q8bA1 GLU 60 HG3 0.02 -0.08 0.04 -0.04 2.34 2.28 1q8bA1 ARG 61 H -0.03 0.33 -0.14 -0.55 8.46 8.07 1q8bA1 ARG 61 HA -0.04 -0.02 0.35 -0.75 4.34 3.88 1q8bA1 ARG 61 HB2 -0.02 0.18 0.04 -0.04 1.90 2.06 1q8bA1 ARG 61 HB3 -0.02 0.01 0.28 -0.04 1.80 2.02 1q8bA1 ARG 61 HG2 -0.01 0.08 -0.17 -0.04 1.67 1.53 1q8bA1 ARG 61 HG3 -0.01 -0.02 -0.01 -0.04 1.67 1.59 1q8bA1 ARG 61 HD2 -0.03 -0.04 0.10 -0.04 3.22 3.22 1q8bA1 ARG 61 HD3 -0.01 -0.08 0.03 -0.04 3.22 3.12 1q8bA1 LYS 62 H -0.08 0.15 0.00 -0.55 8.42 7.94 1q8bA1 LYS 62 HA -0.12 0.25 0.91 -0.75 4.32 4.61 1q8bA1 LYS 62 HB2 -0.07 -0.16 -0.06 -0.04 1.87 1.54 1q8bA1 LYS 62 HB3 -0.12 0.02 0.07 -0.04 1.79 1.71 1q8bA1 LYS 62 HG2 -0.05 0.03 0.05 -0.04 1.46 1.44 1q8bA1 LYS 62 HG3 -0.03 0.31 -0.51 -0.04 1.46 1.19 1q8bA1 LYS 62 HD2 0.02 -0.09 -0.07 -0.04 1.69 1.51 1q8bA1 LYS 62 HD3 0.03 -0.05 -0.06 -0.04 1.68 1.56 1q8bA1 LYS 62 HE2 0.08 -0.07 -0.02 -0.04 2.99 2.93 1q8bA1 LYS 62 HE3 0.06 -0.03 -0.04 -0.04 2.99 2.93 1q8bA1 ILE 63 H -0.24 0.62 0.26 -0.55 8.25 8.33 1q8bA1 ILE 63 HA -0.38 0.22 0.83 -0.75 4.18 4.09 1q8bA1 ILE 63 HB -0.47 -0.04 0.01 -0.04 1.89 1.35 1q8bA1 ILE 63 HG12 -0.38 0.05 -0.17 -0.04 1.49 0.95 1q8bA1 ILE 63 HG13 -0.31 -0.07 -0.54 -0.04 1.21 0.24 1q8bA1 ILE 63 HG23 -0.65 0.02 -0.08 -0.04 0.93 0.18 1q8bA1 ILE 63 HD13 -0.81 -0.01 -0.14 -0.04 0.88 -0.12 1q8bA1 LEU 65 HA -0.37 0.06 0.47 -0.75 4.35 3.75 1q8bA1 LEU 65 HB2 -0.11 -0.10 0.10 -0.04 1.64 1.49 1q8bA1 LEU 65 HB3 -0.28 0.00 -0.11 -0.04 1.64 1.21 1q8bA1 LEU 65 HG -0.15 0.02 -0.38 -0.04 1.64 1.09 1q8bA1 LEU 65 HD13 0.17 -0.01 -0.14 -0.04 0.93 0.90 1q8bA1 LEU 65 HD23 -0.11 -0.02 -0.09 -0.04 0.89 0.62 1q8bA1 TRP 66 H -0.11 0.55 0.33 -0.55 7.97 8.20 1q8bA1 TRP 66 HA -0.02 0.17 0.98 -0.75 4.62 5.00 1q8bA1 TRP 66 HB2 0.03 -0.06 0.19 -0.04 3.23 3.35 1q8bA1 TRP 66 HB3 0.02 -0.01 -0.00 -0.04 3.23 3.20 1q8bA1 TRP 66 HD1 0.05 0.18 -0.14 -0.04 7.22 7.28 1q8bA1 TRP 66 HE1 0.20 -0.01 -0.07 -0.04 10.20 10.27 1q8bA1 TRP 66 HE3 0.10 -0.02 -0.05 -0.04 7.59 7.58 1q8bA1 TRP 66 HZ2 0.12 -0.02 -0.06 -0.04 7.44 7.45 1q8bA1 TRP 66 HZ3 -0.01 -0.02 -0.05 -0.04 7.13 7.01 1q8bA1 TRP 66 HH2 -0.06 -0.02 -0.05 -0.04 7.19 7.01 1q8bA1 GLU 67 H 0.11 0.71 0.37 -0.55 8.60 9.24 1q8bA1 GLU 67 HA -0.21 0.26 1.02 -0.75 4.29 4.60 1q8bA1 GLU 67 HB2 0.25 -0.05 0.07 -0.04 2.09 2.31 1q8bA1 GLU 67 HB3 -0.16 0.02 0.03 -0.04 1.99 1.84 1q8bA1 GLU 67 HG2 -0.32 0.00 -0.12 -0.04 2.34 1.85 1q8bA1 GLU 67 HG3 -0.12 -0.07 -0.60 -0.04 2.34 1.51 1q8bA1 ILE 68 H -0.52 0.68 0.37 -0.55 8.25 8.22 1q8bA1 ILE 68 HA -0.37 0.25 0.95 -0.75 4.18 4.25 1q8bA1 ILE 68 HB -0.33 -0.14 0.12 -0.04 1.89 1.49 1q8bA1 ILE 68 HG12 -1.09 0.07 -0.06 -0.04 1.49 0.36 1q8bA1 ILE 68 HG13 -0.30 -0.09 -0.40 -0.04 1.21 0.38 1q8bA1 ILE 68 HG23 -0.48 0.02 -0.13 -0.04 0.93 0.30 1q8bA1 ILE 68 HD13 -0.27 -0.00 -0.10 -0.04 0.88 0.47 1q8bA1 TRP 69 H 0.16 0.90 0.35 -0.55 7.97 8.84 1q8bA1 TRP 69 HA 0.01 0.10 1.22 -0.75 4.62 5.20 1q8bA1 TRP 69 HB2 0.15 0.04 0.07 -0.04 3.23 3.45 1q8bA1 TRP 69 HB3 0.05 -0.14 0.17 -0.04 3.23 3.27 1q8bA1 TRP 69 HD1 0.18 0.19 -0.18 -0.04 7.22 7.37 1q8bA1 TRP 69 HE1 0.13 -0.01 -0.14 -0.04 10.20 10.14 1q8bA1 TRP 69 HE3 -0.00 0.01 -0.31 -0.04 7.59 7.26 1q8bA1 TRP 69 HZ2 -0.09 -0.01 -0.08 -0.04 7.44 7.22 1q8bA1 TRP 69 HZ3 -0.11 -0.03 -0.12 -0.04 7.13 6.82 1q8bA1 TRP 69 HH2 -1.09 -0.02 -0.06 -0.04 7.19 5.98 1q8bA1 GLU 70 H 0.27 0.57 0.39 -0.55 8.60 9.28 1q8bA1 GLU 70 HA 0.10 0.16 0.56 -0.75 4.29 4.35 1q8bA1 GLU 70 HB2 0.13 -0.17 0.20 -0.04 2.09 2.21 1q8bA1 GLU 70 HB3 0.08 -0.03 0.10 -0.04 1.99 2.10 1q8bA1 GLU 70 HG2 0.09 0.14 0.04 -0.04 2.34 2.57 1q8bA1 GLU 70 HG3 0.08 -0.06 0.07 -0.04 2.34 2.39 1q8bA1 ASN 71 H 0.21 0.13 -0.04 -0.55 8.53 8.28 1q8bA1 ASN 71 HA 0.11 0.24 0.31 -0.75 4.76 4.66 1q8bA1 ASN 71 HB2 0.00 -0.18 0.16 -0.04 2.88 2.81 1q8bA1 ASN 71 HB3 0.05 0.35 0.08 -0.04 2.79 3.24 1q8bA1 ASN 71 HD21 0.04 -0.01 -0.10 -0.04 7.03 6.92 1q8bA1 ASN 71 HD22 0.05 0.24 -0.22 -0.04 7.74 7.77 1q8bA1 GLU 72 H -0.13 0.22 0.13 -0.55 8.60 8.27 1q8bA1 GLU 72 HA -0.54 0.16 0.43 -0.75 4.29 3.58 1q8bA1 GLU 72 HB2 -0.15 -0.01 0.11 -0.04 2.09 2.00 1q8bA1 GLU 72 HB3 -0.20 0.03 -0.01 -0.04 1.99 1.77 1q8bA1 GLU 72 HG2 -0.73 0.06 0.00 -0.04 2.34 1.63 1q8bA1 GLU 72 HG3 -0.45 0.00 0.03 -0.04 2.34 1.88 1q8bA1 GLU 73 H -0.08 0.13 -0.14 -0.55 8.60 7.98 1q8bA1 GLU 73 HA -0.08 0.11 0.43 -0.75 4.29 4.00 1q8bA1 GLU 73 HB2 -0.02 0.03 -0.02 -0.04 2.09 2.03 1q8bA1 GLU 73 HB3 -0.03 0.04 0.02 -0.04 1.99 1.98 1q8bA1 GLU 73 HG2 -0.02 0.06 0.00 -0.04 2.34 2.35 1q8bA1 GLU 73 HG3 -0.04 0.01 0.01 -0.04 2.34 2.27 1q8bA1 ALA 74 H -0.05 0.17 -0.34 -0.55 8.40 7.64 1q8bA1 ALA 74 HA -0.01 0.01 0.36 -0.75 4.34 3.94 1q8bA1 ALA 74 HB3 0.19 0.06 0.09 -0.04 1.41 1.71 1q8bA1 VAL 75 H -0.41 0.28 -0.38 -0.55 8.24 7.18 1q8bA1 VAL 75 HA -1.46 0.07 0.36 -0.75 4.13 2.35 1q8bA1 VAL 75 HB -0.28 0.16 0.11 -0.04 2.12 2.07 1q8bA1 VAL 75 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 1q8bA1 VAL 75 HG23 -0.90 0.02 -0.03 -0.04 0.95 0.01 1q8bA1 LYS 76 H -0.14 0.29 -0.12 -0.55 8.42 7.89 1q8bA1 LYS 76 HA 0.13 0.06 0.43 -0.75 4.32 4.19 1q8bA1 LYS 76 HB2 -0.05 0.05 0.17 -0.04 1.87 2.01 1q8bA1 LYS 76 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 1q8bA1 LYS 76 HG2 -0.02 0.01 0.01 -0.04 1.46 1.41 1q8bA1 LYS 76 HG3 -0.05 0.04 0.03 -0.04 1.46 1.44 1q8bA1 LYS 76 HD2 -0.05 -0.05 -0.04 -0.04 1.69 1.51 1q8bA1 LYS 76 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1q8bA1 LYS 76 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 1q8bA1 LYS 76 HE3 -0.05 0.02 -0.04 -0.04 2.99 2.88 1q8bA1 ILE 77 H -0.07 0.66 -0.09 -0.55 8.25 8.20 1q8bA1 ILE 77 HA -0.03 0.02 0.37 -0.75 4.18 3.79 1q8bA1 ILE 77 HB -0.03 0.07 0.13 -0.04 1.89 2.03 1q8bA1 ILE 77 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.43 1q8bA1 ILE 77 HG13 -0.03 0.08 0.01 -0.04 1.21 1.23 1q8bA1 ILE 77 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 1q8bA1 ILE 77 HD13 0.00 -0.03 -0.08 -0.04 0.88 0.73 1q8bA1 HIS 78 H -0.12 0.53 -0.32 -0.55 8.41 7.95 1q8bA1 HIS 78 HA -0.12 -0.06 0.41 -0.75 4.63 4.11 1q8bA1 HIS 78 HB2 -0.34 0.00 0.11 -0.04 3.26 3.00 1q8bA1 HIS 78 HB3 -0.69 0.37 0.21 -0.04 3.20 3.04 1q8bA1 HIS 78 HD2 -1.35 0.04 -0.09 -0.04 6.97 5.52 1q8bA1 HIS 78 HE1 -0.25 -0.02 -0.07 -0.04 7.75 7.36 1q8bA1 PHE 79 H -0.09 0.40 -0.31 -0.55 8.34 7.79 1q8bA1 PHE 79 HA -0.35 0.04 0.51 -0.75 4.62 4.07 1q8bA1 PHE 79 HB2 -0.11 0.10 0.09 -0.04 3.15 3.20 1q8bA1 PHE 79 HB3 -0.11 -0.05 0.12 -0.04 3.06 2.98 1q8bA1 PHE 79 HD2 -0.10 0.04 -0.03 -0.04 7.28 7.16 1q8bA1 PHE 79 HE2 0.04 -0.03 -0.09 -0.04 7.38 7.26 1q8bA1 PHE 79 HZ 0.19 -0.01 -0.09 -0.04 7.32 7.37 1q8bA1 THR 80 H -0.09 0.47 -0.46 -0.55 8.28 7.65 1q8bA1 THR 80 HA -0.04 0.13 0.79 -0.75 4.39 4.52 1q8bA1 THR 80 HB -0.04 -0.08 0.10 -0.04 4.32 4.25 1q8bA1 THR 80 HG23 -0.01 0.05 -0.03 -0.04 1.22 1.19 1q8bA1 LYS 81 H -0.21 0.32 -0.09 -0.55 8.42 7.88 1q8bA1 LYS 81 HA -0.20 0.03 0.46 -0.75 4.32 3.84 1q8bA1 LYS 81 HB2 -0.66 0.05 0.15 -0.04 1.87 1.37 1q8bA1 LYS 81 HB3 -0.90 -0.13 0.10 -0.04 1.79 0.81 1q8bA1 LYS 81 HG2 -0.14 0.23 0.19 -0.04 1.46 1.69 1q8bA1 LYS 81 HG3 -0.05 -0.01 0.08 -0.04 1.46 1.43 1q8bA1 LYS 81 HD2 -0.07 -0.05 0.05 -0.04 1.69 1.58 1q8bA1 LYS 81 HD3 -0.09 0.00 -0.01 -0.04 1.68 1.54 1q8bA1 LYS 81 HE2 0.01 0.03 -0.13 -0.04 2.99 2.86 1q8bA1 LYS 81 HE3 0.08 -0.02 -0.00 -0.04 2.99 3.01 1q8bA1 LYS 82 H -0.19 0.16 0.21 -0.55 8.42 8.04 1q8bA1 LYS 82 HA -0.11 0.15 0.43 -0.75 4.32 4.04 1q8bA1 LYS 82 HB2 -0.06 0.07 0.14 -0.04 1.87 1.97 1q8bA1 LYS 82 HB3 -0.06 -0.02 0.12 -0.04 1.79 1.79 1q8bA1 LYS 82 HG2 -0.03 -0.03 -0.22 -0.04 1.46 1.14 1q8bA1 LYS 82 HG3 -0.04 0.03 0.04 -0.04 1.46 1.44 1q8bA1 LYS 82 HD2 -0.02 0.02 0.00 -0.04 1.69 1.65 1q8bA1 LYS 82 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 1q8bA1 LYS 82 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1q8bA1 LYS 82 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1q8bA1 HIS 83 H -0.37 0.10 -0.11 -0.55 8.41 7.49 1q8bA1 HIS 83 HA -0.06 0.09 0.39 -0.75 4.63 4.30 1q8bA1 HIS 83 HB2 -0.07 0.06 0.02 -0.04 3.26 3.23 1q8bA1 HIS 83 HB3 -0.05 0.01 0.06 -0.04 3.20 3.19 1q8bA1 HIS 83 HD2 -0.10 0.05 -0.27 -0.04 6.97 6.61 1q8bA1 HIS 83 HE1 -0.01 0.04 -0.05 -0.04 7.75 7.69 1q8bA1 THR 84 H -0.40 0.14 -0.49 -0.55 8.28 6.98 1q8bA1 THR 84 HA -0.08 0.07 0.50 -0.75 4.39 4.13 1q8bA1 THR 84 HB -0.35 0.18 0.11 -0.04 4.32 4.21 1q8bA1 THR 84 HG23 -0.46 -0.02 -0.15 -0.04 1.22 0.55 1q8bA1 ILE 85 H -0.14 0.52 -0.05 -0.55 8.25 8.03 1q8bA1 ILE 85 HA -0.03 0.02 0.36 -0.75 4.18 3.78 1q8bA1 ILE 85 HB -0.07 0.01 0.09 -0.04 1.89 1.88 1q8bA1 ILE 85 HG12 -0.03 -0.02 0.03 -0.04 1.49 1.43 1q8bA1 ILE 85 HG13 -0.09 0.12 -0.08 -0.04 1.21 1.12 1q8bA1 ILE 85 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.77 1q8bA1 ILE 85 HD13 -0.05 -0.01 -0.08 -0.04 0.88 0.70 1q8bA1 ASP 86 H -0.05 0.54 -0.34 -0.55 8.40 8.00 1q8bA1 ASP 86 HA -0.03 0.01 0.36 -0.75 4.63 4.23 1q8bA1 ASP 86 HB2 -0.02 0.10 0.08 -0.04 2.71 2.82 1q8bA1 ASP 86 HB3 -0.02 -0.03 -0.06 -0.04 2.70 2.55 1q8bA1 VAL 87 H -0.06 0.36 -0.26 -0.55 8.24 7.73 1q8bA1 VAL 87 HA -0.07 0.04 0.45 -0.75 4.13 3.79 1q8bA1 VAL 87 HB -0.13 0.14 0.11 -0.04 2.12 2.19 1q8bA1 VAL 87 HG13 -0.37 -0.03 -0.11 -0.04 0.97 0.42 1q8bA1 VAL 87 HG23 -0.16 0.03 0.06 -0.04 0.95 0.84 1q8bA1 GLN 88 H -0.03 0.44 -0.16 -0.55 8.47 8.17 1q8bA1 GLN 88 HA 0.02 -0.03 0.39 -0.75 4.36 3.98 1q8bA1 GLN 88 HB2 0.02 0.09 0.08 -0.04 2.15 2.30 1q8bA1 GLN 88 HB3 -0.00 0.13 0.15 -0.04 2.02 2.26 1q8bA1 GLN 88 HG2 0.01 -0.01 -0.07 -0.04 2.40 2.29 1q8bA1 GLN 88 HG3 0.04 -0.04 0.03 -0.04 2.39 2.38 1q8bA1 GLN 88 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.91 1q8bA1 GLN 88 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.59 1q8bA1 LYS 89 H -0.02 0.63 -0.16 -0.55 8.42 8.32 1q8bA1 LYS 89 HA -0.01 0.01 0.38 -0.75 4.32 3.96 1q8bA1 LYS 89 HB2 -0.01 0.13 0.07 -0.04 1.87 2.01 1q8bA1 LYS 89 HB3 -0.01 -0.07 0.07 -0.04 1.79 1.75 1q8bA1 LYS 89 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.36 1q8bA1 LYS 89 HG3 -0.02 0.14 0.08 -0.04 1.46 1.62 1q8bA1 LYS 89 HD2 -0.02 -0.07 -0.10 -0.04 1.69 1.46 1q8bA1 LYS 89 HD3 -0.02 0.01 -0.14 -0.04 1.68 1.49 1q8bA1 LYS 89 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1q8bA1 LYS 89 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1q8bA1 GLN 90 H -0.01 0.36 -0.66 -0.55 8.47 7.62 1q8bA1 GLN 90 HA 0.00 0.07 0.53 -0.75 4.36 4.21 1q8bA1 GLN 90 HB2 0.00 0.19 0.11 -0.04 2.15 2.40 1q8bA1 GLN 90 HB3 0.01 -0.10 0.05 -0.04 2.02 1.94 1q8bA1 GLN 90 HG2 -0.00 -0.05 -0.00 -0.04 2.40 2.30 1q8bA1 GLN 90 HG3 -0.01 0.25 0.07 -0.04 2.39 2.65 1q8bA1 GLN 90 HE21 -0.03 -0.07 -0.04 -0.04 6.97 6.78 1q8bA1 GLN 90 HE22 -0.03 0.19 -0.14 -0.04 7.69 7.66 1q8bA1 GLU 91 H 0.01 0.49 -0.22 -0.55 8.60 8.34 1q8bA1 GLU 91 HA 0.03 0.06 0.35 -0.75 4.29 3.97 1q8bA1 GLU 91 HB2 0.01 0.11 -0.05 -0.04 2.09 2.12 1q8bA1 GLU 91 HB3 0.01 -0.05 0.14 -0.04 1.99 2.05 1q8bA1 GLU 91 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1q8bA1 GLU 91 HG3 0.01 0.11 -0.29 -0.04 2.34 2.13 1q8bA1 LEU 92 H 0.06 0.12 -0.10 -0.55 8.37 7.90 1q8bA1 LEU 92 HA 0.05 0.12 0.63 -0.75 4.35 4.39 1q8bA1 LEU 92 HB2 0.18 0.00 -0.00 -0.04 1.64 1.79 1q8bA1 LEU 92 HB3 0.13 -0.06 0.03 -0.04 1.64 1.70 1q8bA1 LEU 92 HG 0.05 0.02 -0.19 -0.04 1.64 1.48 1q8bA1 LEU 92 HD13 0.09 -0.00 -0.02 -0.04 0.93 0.96 1q8bA1 LEU 92 HD23 0.05 0.00 -0.06 -0.04 0.89 0.84 1q8bA1 THR 93 H 0.09 0.12 -0.00 -0.55 8.28 7.94 1q8bA1 THR 93 HA 0.03 0.20 1.01 -0.75 4.39 4.87 1q8bA1 THR 93 HB 0.03 0.02 0.00 -0.04 4.32 4.33 1q8bA1 THR 93 HG23 0.05 -0.03 -0.36 -0.04 1.22 0.84 1q8bA1 GLU 94 H 0.01 0.59 0.34 -0.55 8.60 8.99 1q8bA1 GLU 94 HA 0.02 0.07 0.54 -0.75 4.29 4.17 1q8bA1 GLU 94 HB2 0.01 0.02 0.09 -0.04 2.09 2.16 1q8bA1 GLU 94 HB3 0.01 0.08 -0.04 -0.04 1.99 1.99 1q8bA1 GLU 94 HG2 0.01 0.04 -0.06 -0.04 2.34 2.29 1q8bA1 GLU 94 HG3 0.00 -0.01 -0.20 -0.04 2.34 2.09 1q8bA1 VAL 95 H 0.01 0.14 0.11 -0.55 8.24 7.96 1q8bA1 VAL 95 HA -0.06 0.08 0.73 -0.75 4.13 4.13 1q8bA1 VAL 95 HB 0.01 -0.01 0.07 -0.04 2.12 2.16 1q8bA1 VAL 95 HG13 -0.03 0.01 -0.26 -0.04 0.97 0.65 1q8bA1 VAL 95 HG23 0.03 -0.00 -0.05 -0.04 0.95 0.88 1q8bA1 GLU 96 H -0.13 0.57 0.49 -0.55 8.60 8.98 1q8bA1 GLU 96 HA 0.05 0.10 0.69 -0.75 4.29 4.37 1q8bA1 GLU 96 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 1q8bA1 GLU 96 HB3 -0.05 0.02 0.11 -0.04 1.99 2.02 1q8bA1 GLU 96 HG2 0.24 -0.02 -0.08 -0.04 2.34 2.44 1q8bA1 GLU 96 HG3 0.09 -0.00 0.06 -0.04 2.34 2.44 1q8bA1 TRP 97 H -0.29 0.35 0.33 -0.55 7.97 7.81 1q8bA1 TRP 97 HA 0.03 0.16 0.56 -0.75 4.62 4.61 1q8bA1 TRP 97 HB2 0.02 0.01 0.12 -0.04 3.23 3.34 1q8bA1 TRP 97 HB3 0.02 0.10 -0.05 -0.04 3.23 3.26 1q8bA1 TRP 97 HD1 0.01 0.01 -0.12 -0.04 7.22 7.08 1q8bA1 TRP 97 HE1 0.01 -0.00 -0.05 -0.04 10.20 10.12 1q8bA1 TRP 97 HE3 0.04 0.02 -0.33 -0.04 7.59 7.28 1q8bA1 TRP 97 HZ2 0.04 -0.01 -0.11 -0.04 7.44 7.32 1q8bA1 TRP 97 HZ3 0.06 0.07 -0.15 -0.04 7.13 7.07 1q8bA1 TRP 97 HH2 0.08 0.01 -0.16 -0.04 7.19 7.08 1q8bA1 LEU 98 H 0.36 0.29 0.11 -0.55 8.37 8.58 1q8bA1 LEU 98 HA 0.19 0.33 0.72 -0.75 4.35 4.84 1q8bA1 LEU 98 HB2 0.05 0.01 -0.21 -0.04 1.64 1.45 1q8bA1 LEU 98 HB3 0.12 -0.03 -0.04 -0.04 1.64 1.65 1q8bA1 LEU 98 HG 0.12 0.09 0.01 -0.04 1.64 1.82 1q8bA1 LEU 98 HD13 0.11 -0.02 -0.09 -0.04 0.93 0.89 1q8bA1 LEU 98 HD23 0.14 0.01 -0.24 -0.04 0.89 0.76 1q8bA1 LYS 100 HA 0.02 0.16 0.45 -0.75 4.32 4.20 1q8bA1 LYS 100 HB2 0.11 -0.04 0.04 -0.04 1.87 1.94 1q8bA1 LYS 100 HB3 0.09 -0.05 -0.04 -0.04 1.79 1.74 1q8bA1 LYS 100 HG2 0.17 0.02 -0.02 -0.04 1.46 1.59 1q8bA1 LYS 100 HG3 0.14 -0.03 -0.10 -0.04 1.46 1.43 1q8bA1 LYS 100 HD2 0.14 0.00 -0.07 -0.04 1.69 1.72 1q8bA1 LYS 100 HD3 0.25 -0.03 -0.06 -0.04 1.68 1.80 1q8bA1 LYS 100 HE2 0.19 0.01 -0.08 -0.04 2.99 3.08 1q8bA1 LYS 100 HE3 0.11 -0.01 -0.06 -0.04 2.99 2.99 1q8bA1 SER 101 H -0.15 0.46 0.26 -0.55 8.46 8.49 1q8bA1 SER 101 HA 0.04 0.04 0.59 -0.75 4.49 4.40 1q8bA1 SER 101 HB2 0.01 0.17 -0.13 -0.04 3.95 3.95 1q8bA1 SER 101 HB3 -0.00 -0.05 -0.05 -0.04 3.93 3.78 1q8bA1 ASN 102 H 0.08 0.19 0.17 -0.55 8.53 8.42 1q8bA1 ASN 102 HA 0.19 0.15 0.90 -0.75 4.76 5.24 1q8bA1 ASN 102 HB2 0.10 -0.02 0.18 -0.04 2.88 3.10 1q8bA1 ASN 102 HB3 0.12 0.04 0.03 -0.04 2.79 2.93 1q8bA1 ASN 102 HD21 0.16 -0.02 -0.02 -0.04 7.03 7.11 1q8bA1 ASN 102 HD22 0.11 0.01 0.03 -0.04 7.74 7.85 1q8bA1 VAL 103 H 0.19 0.31 0.23 -0.55 8.24 8.42 1q8bA1 VAL 103 HA 0.03 0.12 0.91 -0.75 4.13 4.44 1q8bA1 VAL 103 HB 0.25 0.03 0.09 -0.04 2.12 2.45 1q8bA1 VAL 103 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 1q8bA1 VAL 103 HG23 -0.22 -0.00 -0.22 -0.04 0.95 0.47 1q8bA1 ASN 104 H 0.04 0.12 0.04 -0.55 8.53 8.18 1q8bA1 ASN 104 HA 0.07 0.35 0.89 -0.75 4.76 5.31 1q8bA1 ASN 104 HB2 0.04 0.07 0.07 -0.04 2.88 3.01 1q8bA1 ASN 104 HB3 0.05 0.01 -0.09 -0.04 2.79 2.72 1q8bA1 ASN 104 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 1q8bA1 ASN 104 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73