============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 3 0.900 14.807 13.274 12.293 -99.200 -91.000 PHE 6 1.000 15.092 3.630 16.228 -99.200 -91.000 PHE 22 1.000 13.669 6.232 21.270 -99.200 -91.000 HIS 28 0.900 3.372 4.177 27.103 -99.200 -91.000 TRP 45 1.040 14.647 -3.935 -1.998 -99.200 -91.000 TRP6 45 1.020 16.898 -3.215 -2.172 -99.200 -91.000 HIS 46 0.900 10.777 -4.326 0.393 -99.200 -91.000 HIS 62 0.900 5.272 -8.037 22.684 -99.200 -91.000 TYR 64 0.840 5.285 -1.328 21.890 -99.200 -91.000 HIS 68 0.900 7.189 2.036 8.388 -99.200 -91.000 HIS 77 0.900 14.735 9.403 6.006 -99.200 -91.000 HIS 90 0.900 21.056 -2.055 8.115 -99.200 -91.000 PHE 110 1.000 22.294 4.416 21.383 -99.200 -91.000 HIS 117 0.900 31.755 -6.694 17.677 -99.200 -91.000 TYR 125 0.840 12.041 -10.160 3.635 -99.200 -91.000 TYR 126 0.840 15.806 -13.825 3.407 -99.200 -91.000 HIS 129 0.900 4.998 -17.777 14.686 -99.200 -91.000 PHE 132 1.000 9.494 -10.541 11.258 -99.200 -91.000 PHE 136 1.000 8.442 -6.115 21.552 -99.200 -91.000 HIS 147 0.900 13.372 5.713 26.127 -99.200 -91.000 TRP 149 1.040 22.301 10.350 22.150 -99.200 -91.000 TRP6 149 1.020 20.680 11.524 20.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u2qA1 PRO 4 HA 0.02 0.09 0.28 -0.51 4.44 4.32 1u2qA1 PRO 4 HB2 0.01 -0.02 -0.08 -0.04 2.28 2.15 1u2qA1 PRO 4 HB3 0.00 0.04 0.02 -0.04 2.02 2.04 1u2qA1 PRO 4 HG2 0.00 -0.04 0.06 -0.04 2.03 2.01 1u2qA1 PRO 4 HG3 -0.01 -0.05 0.01 -0.04 2.03 1.94 1u2qA1 PRO 4 HD2 0.01 -0.05 0.01 -0.04 3.68 3.60 1u2qA1 PRO 4 HD3 0.00 -0.02 0.03 -0.04 3.65 3.62 1u2qA1 LEU 5 H 0.05 0.36 0.24 -0.55 8.37 8.46 1u2qA1 LEU 5 HA 0.11 0.00 0.44 -0.75 4.35 4.14 1u2qA1 LEU 5 HB2 0.06 0.09 0.18 -0.04 1.64 1.93 1u2qA1 LEU 5 HB3 0.14 -0.08 0.07 -0.04 1.64 1.72 1u2qA1 LEU 5 HG 0.31 -0.06 -0.05 -0.04 1.64 1.81 1u2qA1 LEU 5 HD13 0.06 0.01 0.04 -0.04 0.93 0.99 1u2qA1 LEU 5 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 1u2qA1 HIS 6 H 0.19 0.11 0.23 -0.55 8.41 8.40 1u2qA1 HIS 6 HA 0.05 0.32 1.12 -0.75 4.63 5.37 1u2qA1 HIS 6 HB2 0.02 0.16 -0.05 -0.04 3.26 3.35 1u2qA1 HIS 6 HB3 0.03 -0.09 0.23 -0.04 3.20 3.32 1u2qA1 HIS 6 HD2 0.02 0.31 -0.06 -0.04 6.97 7.20 1u2qA1 HIS 6 HE1 -0.06 -0.04 -0.22 -0.04 7.75 7.39 1u2qA1 VAL 7 H 0.15 0.75 0.32 -0.55 8.24 8.91 1u2qA1 VAL 7 HA -0.32 0.24 1.08 -0.75 4.13 4.37 1u2qA1 VAL 7 HB 0.01 0.01 0.09 -0.04 2.12 2.18 1u2qA1 VAL 7 HG13 -0.72 -0.01 -0.18 -0.04 0.97 0.02 1u2qA1 VAL 7 HG23 -0.03 -0.00 -0.15 -0.04 0.95 0.72 1u2qA1 THR 8 H -0.42 0.60 0.37 -0.55 8.28 8.27 1u2qA1 THR 8 HA -0.12 0.32 1.08 -0.75 4.39 4.91 1u2qA1 THR 8 HB -0.15 0.03 -0.18 -0.04 4.32 3.97 1u2qA1 THR 8 HG23 -0.17 0.01 -0.04 -0.04 1.22 0.98 1u2qA1 PHE 9 H 0.08 0.52 0.47 -0.55 8.34 8.86 1u2qA1 PHE 9 HA -0.14 0.34 1.08 -0.75 4.62 5.15 1u2qA1 PHE 9 HB2 -0.09 0.02 0.22 -0.04 3.15 3.26 1u2qA1 PHE 9 HB3 -0.12 -0.16 0.08 -0.04 3.06 2.82 1u2qA1 PHE 9 HD2 -0.12 0.04 -0.03 -0.04 7.28 7.13 1u2qA1 PHE 9 HE2 -0.21 0.04 -0.14 -0.04 7.38 7.04 1u2qA1 PHE 9 HZ -0.90 0.04 -0.13 -0.04 7.32 6.29 1u2qA1 VAL 10 H -0.01 0.73 0.42 -0.55 8.24 8.82 1u2qA1 VAL 10 HA -0.13 0.38 1.35 -0.75 4.13 4.98 1u2qA1 VAL 10 HB -0.09 -0.05 0.01 -0.04 2.12 1.94 1u2qA1 VAL 10 HG13 -0.18 0.02 -0.10 -0.04 0.97 0.66 1u2qA1 VAL 10 HG23 -0.11 0.03 -0.32 -0.04 0.95 0.51 1u2qA1 CYS 11 H -0.27 0.38 0.29 -0.55 8.50 8.35 1u2qA1 CYS 11 HA -1.68 0.14 0.88 -0.75 4.58 3.16 1u2qA1 CYS 11 HB2 -0.13 -0.02 0.33 -0.04 2.97 3.10 1u2qA1 CYS 11 HB3 -0.17 0.11 0.07 -0.04 2.97 2.94 1u2qA1 THR 12 H -0.09 0.07 0.26 -0.55 8.28 7.97 1u2qA1 THR 12 HA -0.10 0.18 0.96 -0.75 4.39 4.67 1u2qA1 THR 12 HB 0.12 -0.06 0.21 -0.04 4.32 4.55 1u2qA1 THR 12 HG23 0.17 0.05 -0.06 -0.04 1.22 1.34 1u2qA1 GLY 13 H -0.06 -0.04 0.18 -0.55 8.43 7.96 1u2qA1 GLY 13 HA2 -0.29 0.25 0.65 -0.51 4.01 4.11 1u2qA1 GLY 13 HA3 0.01 0.07 0.25 -0.51 4.01 3.83 1u2qA1 ASN 14 H -0.11 -0.17 -0.10 -0.55 8.53 7.60 1u2qA1 ASN 14 HA -0.08 -0.10 0.14 -0.75 4.76 3.97 1u2qA1 ASN 14 HB2 -0.10 -0.03 -0.44 -0.04 2.88 2.27 1u2qA1 ASN 14 HB3 -0.02 0.25 0.06 -0.04 2.79 3.04 1u2qA1 ASN 14 HD21 0.10 0.11 -0.35 -0.04 7.03 6.84 1u2qA1 ASN 14 HD22 -0.04 -0.24 -0.21 -0.04 7.74 7.22 1u2qA1 ILE 15 H -0.07 -0.25 -0.13 -0.55 8.25 7.25 1u2qA1 ILE 15 HA -0.03 0.39 0.83 -0.75 4.18 4.62 1u2qA1 ILE 15 HB -0.06 -0.05 0.11 -0.04 1.89 1.85 1u2qA1 ILE 15 HG12 -0.23 -0.20 -0.19 -0.04 1.49 0.83 1u2qA1 ILE 15 HG13 -0.05 -0.08 -0.18 -0.04 1.21 0.85 1u2qA1 ILE 15 HG23 -0.11 0.12 -0.30 -0.04 0.93 0.60 1u2qA1 ILE 15 HD13 -0.66 0.04 -0.06 -0.04 0.88 0.16 1u2qA1 CYS 16 H -0.04 -0.24 0.01 -0.55 8.50 7.69 1u2qA1 CYS 16 HA 0.13 0.33 0.97 -0.75 4.58 5.25 1u2qA1 CYS 16 HB2 0.03 -0.24 0.20 -0.04 2.97 2.92 1u2qA1 CYS 16 HB3 0.06 0.13 0.02 -0.04 2.97 3.14 1u2qA1 ARG 17 H -0.04 0.00 0.15 -0.55 8.46 8.02 1u2qA1 ARG 17 HA -0.09 0.23 0.44 -0.75 4.34 4.16 1u2qA1 ARG 17 HB2 -0.04 -0.22 0.22 -0.04 1.90 1.82 1u2qA1 ARG 17 HB3 -0.06 0.12 0.00 -0.04 1.80 1.82 1u2qA1 ARG 17 HG2 -0.09 0.14 0.02 -0.04 1.67 1.70 1u2qA1 ARG 17 HG3 -0.09 -0.10 0.08 -0.04 1.67 1.52 1u2qA1 ARG 17 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 1u2qA1 ARG 17 HD3 -0.03 0.32 -0.25 -0.04 3.22 3.22 1u2qA1 SER 18 H -0.09 -0.12 -0.02 -0.55 8.46 7.68 1u2qA1 SER 18 HA -0.11 0.13 0.26 -0.75 4.49 4.02 1u2qA1 SER 18 HB2 0.00 0.30 -0.23 -0.04 3.95 3.98 1u2qA1 SER 18 HB3 -0.09 -0.13 -0.19 -0.04 3.93 3.48 1u2qA1 PRO 19 HA -0.19 0.13 0.27 -0.51 4.44 4.14 1u2qA1 PRO 19 HB2 -0.53 0.14 -0.24 -0.04 2.28 1.61 1u2qA1 PRO 19 HB3 -0.98 0.14 -0.20 -0.04 2.02 0.95 1u2qA1 PRO 19 HG2 -0.14 0.40 -0.41 -0.04 2.03 1.83 1u2qA1 PRO 19 HG3 -0.19 -0.16 -0.78 -0.04 2.03 0.86 1u2qA1 PRO 19 HD2 -0.11 -0.30 -0.77 -0.04 3.68 2.46 1u2qA1 PRO 19 HD3 -0.12 0.02 -0.37 -0.04 3.65 3.14 1u2qA1 MET 20 H -0.15 0.29 -0.40 -0.55 8.47 7.66 1u2qA1 MET 20 HA -0.10 0.11 0.39 -0.75 4.52 4.16 1u2qA1 MET 20 HB2 -0.12 0.06 0.14 -0.04 2.15 2.19 1u2qA1 MET 20 HB3 -0.09 0.00 -0.04 -0.04 2.03 1.86 1u2qA1 MET 20 HG2 0.04 0.04 -0.04 -0.04 2.63 2.62 1u2qA1 MET 20 HG3 -0.00 0.15 0.03 -0.04 2.56 2.69 1u2qA1 MET 20 HE3 0.19 0.05 -0.05 -0.04 2.10 2.26 1u2qA1 ALA 21 H -0.33 0.40 -0.09 -0.55 8.40 7.84 1u2qA1 ALA 21 HA -0.54 0.03 0.32 -0.75 4.34 3.39 1u2qA1 ALA 21 HB3 -1.22 0.01 0.05 -0.04 1.41 0.21 1u2qA1 GLU 22 H -0.35 0.50 -0.19 -0.55 8.60 8.01 1u2qA1 GLU 22 HA 0.26 0.03 0.26 -0.75 4.29 4.09 1u2qA1 GLU 22 HB2 0.19 -0.03 -0.14 -0.04 2.09 2.08 1u2qA1 GLU 22 HB3 0.01 0.08 0.04 -0.04 1.99 2.08 1u2qA1 GLU 22 HG2 0.13 0.05 -0.54 -0.04 2.34 1.93 1u2qA1 GLU 22 HG3 0.21 0.02 -0.37 -0.04 2.34 2.16 1u2qA1 LYS 23 H -0.05 0.45 -0.18 -0.55 8.42 8.08 1u2qA1 LYS 23 HA 0.08 0.03 0.40 -0.75 4.32 4.07 1u2qA1 LYS 23 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 1u2qA1 LYS 23 HB3 0.09 0.01 0.03 -0.04 1.79 1.88 1u2qA1 LYS 23 HG2 -0.03 0.47 0.14 -0.04 1.46 2.00 1u2qA1 LYS 23 HG3 0.03 0.03 -0.07 -0.04 1.46 1.40 1u2qA1 LYS 23 HD2 0.09 -0.01 -0.09 -0.04 1.69 1.63 1u2qA1 LYS 23 HD3 0.09 -0.11 -0.12 -0.04 1.68 1.49 1u2qA1 LYS 23 HE2 0.10 -0.11 -0.03 -0.04 2.99 2.91 1u2qA1 LYS 23 HE3 0.11 0.04 -0.16 -0.04 2.99 2.93 1u2qA1 MET 24 H -0.15 0.64 -0.08 -0.55 8.47 8.33 1u2qA1 MET 24 HA -0.27 0.04 0.43 -0.75 4.52 3.97 1u2qA1 MET 24 HB2 -0.30 0.05 0.12 -0.04 2.15 1.98 1u2qA1 MET 24 HB3 -0.33 -0.03 -0.04 -0.04 2.03 1.59 1u2qA1 MET 24 HG2 -1.02 0.01 0.00 -0.04 2.63 1.58 1u2qA1 MET 24 HG3 -0.43 0.02 0.03 -0.04 2.56 2.14 1u2qA1 MET 24 HE3 -1.06 0.04 -0.03 -0.04 2.10 1.00 1u2qA1 PHE 25 H 0.06 0.65 -0.12 -0.55 8.34 8.38 1u2qA1 PHE 25 HA 0.03 -0.01 0.35 -0.75 4.62 4.24 1u2qA1 PHE 25 HB2 -0.02 0.02 0.06 -0.04 3.15 3.18 1u2qA1 PHE 25 HB3 0.15 0.10 0.06 -0.04 3.06 3.33 1u2qA1 PHE 25 HD2 -0.02 0.00 -0.09 -0.04 7.28 7.13 1u2qA1 PHE 25 HE2 -0.57 0.01 -0.16 -0.04 7.38 6.62 1u2qA1 PHE 25 HZ -0.19 0.07 -0.21 -0.04 7.32 6.95 1u2qA1 ALA 26 H 0.16 0.65 -0.08 -0.55 8.40 8.58 1u2qA1 ALA 26 HA -0.04 0.01 0.33 -0.75 4.34 3.88 1u2qA1 ALA 26 HB3 0.07 0.02 0.12 -0.04 1.41 1.58 1u2qA1 GLN 27 H 0.11 0.66 -0.18 -0.55 8.47 8.52 1u2qA1 GLN 27 HA -0.07 -0.04 0.36 -0.75 4.36 3.86 1u2qA1 GLN 27 HB2 0.27 0.04 0.18 -0.04 2.15 2.60 1u2qA1 GLN 27 HB3 0.40 0.14 0.20 -0.04 2.02 2.72 1u2qA1 GLN 27 HG2 -0.06 0.02 -0.02 -0.04 2.40 2.30 1u2qA1 GLN 27 HG3 -0.31 -0.07 -0.15 -0.04 2.39 1.81 1u2qA1 GLN 27 HE21 -0.09 -0.02 0.04 -0.04 6.97 6.86 1u2qA1 GLN 27 HE22 -0.28 -0.07 0.09 -0.04 7.69 7.39 1u2qA1 GLN 28 H 0.15 0.57 -0.08 -0.55 8.47 8.57 1u2qA1 GLN 28 HA 0.23 -0.02 0.43 -0.75 4.36 4.24 1u2qA1 GLN 28 HB2 0.25 0.08 0.13 -0.04 2.15 2.57 1u2qA1 GLN 28 HB3 0.16 -0.06 0.02 -0.04 2.02 2.11 1u2qA1 GLN 28 HG2 0.28 -0.06 0.04 -0.04 2.40 2.62 1u2qA1 GLN 28 HG3 0.27 0.48 0.17 -0.04 2.39 3.26 1u2qA1 GLN 28 HE21 0.14 -0.01 -0.03 -0.04 6.97 7.02 1u2qA1 GLN 28 HE22 0.19 -0.00 -0.02 -0.04 7.69 7.82 1u2qA1 LEU 29 H -0.11 0.73 -0.11 -0.55 8.37 8.34 1u2qA1 LEU 29 HA -0.02 -0.04 0.28 -0.75 4.35 3.82 1u2qA1 LEU 29 HB2 -0.14 0.22 0.07 -0.04 1.64 1.75 1u2qA1 LEU 29 HB3 -0.11 -0.04 -0.21 -0.04 1.64 1.24 1u2qA1 LEU 29 HG -0.81 0.25 -0.09 -0.04 1.64 0.94 1u2qA1 LEU 29 HD13 -0.30 -0.01 -0.16 -0.04 0.93 0.42 1u2qA1 LEU 29 HD23 -0.41 -0.03 -0.07 -0.04 0.89 0.33 1u2qA1 ARG 30 H -0.09 0.58 -0.31 -0.55 8.46 8.09 1u2qA1 ARG 30 HA -0.05 -0.15 0.43 -0.75 4.34 3.82 1u2qA1 ARG 30 HB2 -0.20 0.28 0.25 -0.04 1.90 2.20 1u2qA1 ARG 30 HB3 -0.15 -0.06 0.01 -0.04 1.80 1.56 1u2qA1 ARG 30 HG2 -0.05 -0.09 0.05 -0.04 1.67 1.54 1u2qA1 ARG 30 HG3 -0.05 0.06 0.02 -0.04 1.67 1.66 1u2qA1 ARG 30 HD2 -0.08 -0.01 0.01 -0.04 3.22 3.10 1u2qA1 ARG 30 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.08 1u2qA1 HIS 31 H -0.17 0.54 0.04 -0.55 8.41 8.28 1u2qA1 HIS 31 HA -0.00 -0.01 0.45 -0.75 4.63 4.32 1u2qA1 HIS 31 HB2 -0.00 0.11 0.18 -0.04 3.26 3.52 1u2qA1 HIS 31 HB3 -0.01 -0.06 0.06 -0.04 3.20 3.15 1u2qA1 HIS 31 HD2 0.04 -0.06 -0.07 -0.04 6.97 6.84 1u2qA1 HIS 31 HE1 -0.04 -0.02 0.01 -0.04 7.75 7.65 1u2qA1 ARG 32 H 0.05 0.55 -0.26 -0.55 8.46 8.26 1u2qA1 ARG 32 HA 0.03 0.08 0.54 -0.75 4.34 4.23 1u2qA1 ARG 32 HB2 0.01 0.02 0.07 -0.04 1.90 1.96 1u2qA1 ARG 32 HB3 0.00 -0.04 0.14 -0.04 1.80 1.86 1u2qA1 ARG 32 HG2 -0.04 -0.04 -0.04 -0.04 1.67 1.52 1u2qA1 ARG 32 HG3 0.00 0.25 -0.03 -0.04 1.67 1.84 1u2qA1 ARG 32 HD2 -0.46 -0.05 -0.09 -0.04 3.22 2.58 1u2qA1 ARG 32 HD3 -0.00 -0.02 -0.10 -0.04 3.22 3.05 1u2qA1 GLY 33 H 0.02 0.47 -0.61 -0.55 8.43 7.77 1u2qA1 GLY 33 HA2 0.01 0.01 0.37 -0.51 4.01 3.88 1u2qA1 GLY 33 HA3 0.01 0.05 0.42 -0.51 4.01 3.98 1u2qA1 LEU 34 H -0.00 0.56 -0.31 -0.55 8.37 8.07 1u2qA1 LEU 34 HA 0.00 0.14 0.75 -0.75 4.35 4.49 1u2qA1 LEU 34 HB2 -0.01 0.03 0.03 -0.04 1.64 1.65 1u2qA1 LEU 34 HB3 0.00 -0.09 0.11 -0.04 1.64 1.63 1u2qA1 LEU 34 HG 0.01 0.24 -0.18 -0.04 1.64 1.67 1u2qA1 LEU 34 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 1u2qA1 LEU 34 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1u2qA1 GLY 35 H -0.01 0.14 -0.40 -0.55 8.43 7.62 1u2qA1 GLY 35 HA2 -0.03 0.08 0.23 -0.51 4.01 3.78 1u2qA1 GLY 35 HA3 -0.02 0.02 0.23 -0.51 4.01 3.74 1u2qA1 ASP 36 H -0.00 0.11 -0.17 -0.55 8.40 7.79 1u2qA1 ASP 36 HA -0.00 0.18 0.58 -0.75 4.63 4.64 1u2qA1 ASP 36 HB2 -0.00 0.02 -0.01 -0.04 2.71 2.68 1u2qA1 ASP 36 HB3 -0.00 0.01 0.08 -0.04 2.70 2.74 1u2qA1 ALA 37 H 0.00 0.15 -0.41 -0.55 8.40 7.59 1u2qA1 ALA 37 HA 0.01 0.09 0.61 -0.75 4.34 4.30 1u2qA1 ALA 37 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 1u2qA1 VAL 38 H 0.01 0.40 -0.10 -0.55 8.24 7.99 1u2qA1 VAL 38 HA 0.07 0.24 1.07 -0.75 4.13 4.75 1u2qA1 VAL 38 HB -0.00 0.00 -0.04 -0.04 2.12 2.04 1u2qA1 VAL 38 HG13 0.15 -0.02 -0.24 -0.04 0.97 0.82 1u2qA1 VAL 38 HG23 0.06 -0.02 -0.19 -0.04 0.95 0.76 1u2qA1 ARG 39 H 0.11 0.84 0.25 -0.55 8.46 9.11 1u2qA1 ARG 39 HA 0.05 0.12 0.82 -0.75 4.34 4.58 1u2qA1 ARG 39 HB2 -0.01 0.04 -0.04 -0.04 1.90 1.85 1u2qA1 ARG 39 HB3 0.05 0.08 0.17 -0.04 1.80 2.06 1u2qA1 ARG 39 HG2 -0.00 -0.05 -0.37 -0.04 1.67 1.21 1u2qA1 ARG 39 HG3 -0.04 -0.01 -0.04 -0.04 1.67 1.54 1u2qA1 ARG 39 HD2 -0.20 0.03 -0.07 -0.04 3.22 2.93 1u2qA1 ARG 39 HD3 -0.63 -0.00 -0.09 -0.04 3.22 2.46 1u2qA1 VAL 40 H 0.10 0.22 0.15 -0.55 8.24 8.16 1u2qA1 VAL 40 HA 0.19 0.43 1.19 -0.75 4.13 5.19 1u2qA1 VAL 40 HB 0.18 -0.03 0.10 -0.04 2.12 2.33 1u2qA1 VAL 40 HG13 0.40 0.00 -0.03 -0.04 0.97 1.31 1u2qA1 VAL 40 HG23 0.17 0.02 -0.28 -0.04 0.95 0.82 1u2qA1 THR 41 H 0.18 0.51 0.38 -0.55 8.28 8.80 1u2qA1 THR 41 HA 0.17 0.21 0.85 -0.75 4.39 4.87 1u2qA1 THR 41 HB 0.22 -0.06 0.11 -0.04 4.32 4.55 1u2qA1 THR 41 HG23 0.13 0.02 -0.28 -0.04 1.22 1.05 1u2qA1 SER 42 H 0.17 0.36 0.20 -0.55 8.46 8.65 1u2qA1 SER 42 HA 0.08 0.09 0.77 -0.75 4.49 4.67 1u2qA1 SER 42 HB2 0.07 -0.09 -0.05 -0.04 3.95 3.84 1u2qA1 SER 42 HB3 0.18 0.09 -0.16 -0.04 3.93 4.00 1u2qA1 ALA 43 H -0.11 0.60 0.35 -0.55 8.40 8.69 1u2qA1 ALA 43 HA -0.19 0.24 0.72 -0.75 4.34 4.36 1u2qA1 ALA 43 HB3 -0.86 0.01 -0.30 -0.04 1.41 0.22 1u2qA1 GLY 44 H -0.21 0.64 0.34 -0.55 8.43 8.66 1u2qA1 GLY 44 HA2 -0.22 0.14 0.94 -0.51 4.01 4.36 1u2qA1 GLY 44 HA3 -0.21 -0.02 0.00 -0.51 4.01 3.27 1u2qA1 THR 45 H -0.19 0.34 0.48 -0.55 8.28 8.37 1u2qA1 THR 45 HA -0.10 0.11 0.58 -0.75 4.39 4.22 1u2qA1 THR 45 HB -0.01 0.05 0.09 -0.04 4.32 4.41 1u2qA1 THR 45 HG23 -0.02 0.02 0.05 -0.04 1.22 1.23 1u2qA1 GLY 46 H -0.37 0.47 0.15 -0.55 8.43 8.14 1u2qA1 GLY 46 HA2 -0.50 0.17 0.65 -0.51 4.01 3.81 1u2qA1 GLY 46 HA3 -1.55 -0.10 0.31 -0.51 4.01 2.17 1u2qA1 ASN 47 H -0.60 0.11 0.17 -0.55 8.53 7.67 1u2qA1 ASN 47 HA -0.26 0.21 0.94 -0.75 4.76 4.89 1u2qA1 ASN 47 HB2 -0.05 0.04 0.17 -0.04 2.88 3.00 1u2qA1 ASN 47 HB3 -0.08 0.10 -0.07 -0.04 2.79 2.70 1u2qA1 ASN 47 HD21 0.09 0.02 -0.02 -0.04 7.03 7.07 1u2qA1 ASN 47 HD22 0.03 0.03 0.02 -0.04 7.74 7.78 1u2qA1 TRP 48 H -1.04 0.03 0.04 -0.55 7.97 6.45 1u2qA1 TRP 48 HA -0.10 0.30 0.73 -0.75 4.62 4.79 1u2qA1 TRP 48 HB2 -0.26 0.07 0.18 -0.04 3.23 3.18 1u2qA1 TRP 48 HB3 -0.12 0.04 0.09 -0.04 3.23 3.20 1u2qA1 TRP 48 HD1 -1.01 0.06 -0.14 -0.04 7.22 6.09 1u2qA1 TRP 48 HE1 -0.04 -0.07 -0.06 -0.04 10.20 9.99 1u2qA1 TRP 48 HE3 -0.06 0.07 0.05 -0.04 7.59 7.62 1u2qA1 TRP 48 HZ2 -0.01 -0.06 -0.04 -0.04 7.44 7.29 1u2qA1 TRP 48 HZ3 -0.02 0.12 0.06 -0.04 7.13 7.25 1u2qA1 TRP 48 HH2 -0.00 0.05 -0.00 -0.04 7.19 7.19 1u2qA1 HIS 49 H -0.25 -0.04 -0.38 -0.55 8.41 7.19 1u2qA1 HIS 49 HA 0.05 0.27 0.84 -0.75 4.63 5.03 1u2qA1 HIS 49 HB2 -0.17 0.10 -0.06 -0.04 3.26 3.09 1u2qA1 HIS 49 HB3 -0.01 0.04 -0.00 -0.04 3.20 3.19 1u2qA1 HIS 49 HD2 -0.18 -0.18 -0.08 -0.04 6.97 6.49 1u2qA1 HIS 49 HE1 0.20 0.03 -0.03 -0.04 7.75 7.91 1u2qA1 VAL 50 H -0.07 -0.05 -0.21 -0.55 8.24 7.37 1u2qA1 VAL 50 HA -0.03 0.01 0.12 -0.75 4.13 3.48 1u2qA1 VAL 50 HB -0.02 0.07 0.08 -0.04 2.12 2.22 1u2qA1 VAL 50 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.84 1u2qA1 VAL 50 HG23 -0.08 -0.07 0.05 -0.04 0.95 0.81 1u2qA1 GLY 51 H -0.02 1.25 0.35 -0.55 8.43 9.46 1u2qA1 GLY 51 HA2 -0.03 -0.01 0.37 -0.51 4.01 3.83 1u2qA1 GLY 51 HA3 -0.00 0.06 0.57 -0.51 4.01 4.13 1u2qA1 SER 52 H 0.04 0.62 -0.24 -0.55 8.46 8.33 1u2qA1 SER 52 HA 0.04 0.05 0.59 -0.75 4.49 4.41 1u2qA1 SER 52 HB2 0.10 0.03 0.12 -0.04 3.95 4.17 1u2qA1 SER 52 HB3 0.08 -0.02 0.08 -0.04 3.93 4.03 1u2qA1 CYS 53 H 0.05 0.04 0.20 -0.55 8.50 8.24 1u2qA1 CYS 53 HA 0.07 0.40 0.55 -0.75 4.58 4.85 1u2qA1 CYS 53 HB2 0.05 -0.01 0.18 -0.04 2.97 3.16 1u2qA1 CYS 53 HB3 0.04 0.00 0.20 -0.04 2.97 3.17 1u2qA1 ALA 54 H 0.15 0.16 0.12 -0.55 8.40 8.28 1u2qA1 ALA 54 HA 0.07 -0.00 0.45 -0.75 4.34 4.10 1u2qA1 ALA 54 HB3 -0.05 0.01 0.01 -0.04 1.41 1.34 1u2qA1 ASP 55 H 0.02 0.68 0.37 -0.55 8.40 8.91 1u2qA1 ASP 55 HA 0.01 0.07 0.44 -0.75 4.63 4.39 1u2qA1 ASP 55 HB2 0.10 -0.03 0.06 -0.04 2.71 2.80 1u2qA1 ASP 55 HB3 0.13 -0.02 0.16 -0.04 2.70 2.92 1u2qA1 GLU 56 H -0.05 0.18 0.20 -0.55 8.60 8.38 1u2qA1 GLU 56 HA -0.05 0.16 0.39 -0.75 4.29 4.03 1u2qA1 GLU 56 HB2 -0.10 -0.06 0.14 -0.04 2.09 2.03 1u2qA1 GLU 56 HB3 -0.07 0.06 0.05 -0.04 1.99 1.98 1u2qA1 GLU 56 HG2 -0.03 0.05 0.07 -0.04 2.34 2.38 1u2qA1 GLU 56 HG3 -0.02 0.09 0.08 -0.04 2.34 2.44 1u2qA1 ARG 57 H -0.31 0.12 -0.09 -0.55 8.46 7.63 1u2qA1 ARG 57 HA -0.30 0.10 0.37 -0.75 4.34 3.76 1u2qA1 ARG 57 HB2 -1.65 -0.01 -0.06 -0.04 1.90 0.13 1u2qA1 ARG 57 HB3 -1.02 -0.01 -0.09 -0.04 1.80 0.64 1u2qA1 ARG 57 HG2 -0.27 -0.03 -0.05 -0.04 1.67 1.28 1u2qA1 ARG 57 HG3 -0.26 0.00 0.01 -0.04 1.67 1.38 1u2qA1 ARG 57 HD2 -0.20 0.04 0.03 -0.04 3.22 3.05 1u2qA1 ARG 57 HD3 -0.38 -0.11 0.01 -0.04 3.22 2.71 1u2qA1 ALA 58 H -0.30 0.10 -0.47 -0.55 8.40 7.18 1u2qA1 ALA 58 HA 0.26 0.02 0.39 -0.75 4.34 4.25 1u2qA1 ALA 58 HB3 0.17 0.06 0.08 -0.04 1.41 1.68 1u2qA1 ALA 59 H -0.04 0.57 -0.07 -0.55 8.40 8.31 1u2qA1 ALA 59 HA 0.02 0.06 0.34 -0.75 4.34 4.00 1u2qA1 ALA 59 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 1u2qA1 GLY 60 H -0.07 0.65 -0.18 -0.55 8.43 8.29 1u2qA1 GLY 60 HA2 -0.03 0.02 0.33 -0.51 4.01 3.82 1u2qA1 GLY 60 HA3 -0.06 0.00 0.27 -0.51 4.01 3.71 1u2qA1 VAL 61 H 0.01 0.40 -0.28 -0.55 8.24 7.83 1u2qA1 VAL 61 HA 0.03 0.04 0.48 -0.75 4.13 3.92 1u2qA1 VAL 61 HB 0.15 0.09 0.08 -0.04 2.12 2.40 1u2qA1 VAL 61 HG13 0.07 0.01 -0.20 -0.04 0.97 0.81 1u2qA1 VAL 61 HG23 0.13 -0.03 -0.10 -0.04 0.95 0.92 1u2qA1 LEU 62 H 0.09 0.49 -0.08 -0.55 8.37 8.32 1u2qA1 LEU 62 HA 0.22 0.01 0.33 -0.75 4.35 4.16 1u2qA1 LEU 62 HB2 0.09 0.06 0.10 -0.04 1.64 1.85 1u2qA1 LEU 62 HB3 0.18 0.10 -0.19 -0.04 1.64 1.68 1u2qA1 LEU 62 HG 0.10 -0.03 -0.00 -0.04 1.64 1.66 1u2qA1 LEU 62 HD13 0.03 0.01 -0.14 -0.04 0.93 0.79 1u2qA1 LEU 62 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1u2qA1 ARG 63 H 0.06 0.66 -0.13 -0.55 8.46 8.51 1u2qA1 ARG 63 HA 0.06 0.11 0.35 -0.75 4.34 4.11 1u2qA1 ARG 63 HB2 0.03 0.04 0.06 -0.04 1.90 1.99 1u2qA1 ARG 63 HB3 0.00 0.05 0.10 -0.04 1.80 1.92 1u2qA1 ARG 63 HG2 -0.01 0.00 -0.15 -0.04 1.67 1.48 1u2qA1 ARG 63 HG3 0.01 -0.01 -0.00 -0.04 1.67 1.64 1u2qA1 ARG 63 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 1u2qA1 ARG 63 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 1u2qA1 ALA 64 H -0.01 0.46 -0.20 -0.55 8.40 8.10 1u2qA1 ALA 64 HA -0.08 -0.01 0.38 -0.75 4.34 3.87 1u2qA1 ALA 64 HB3 -0.15 0.01 0.12 -0.04 1.41 1.35 1u2qA1 HIS 65 H 0.10 0.41 -0.51 -0.55 8.41 7.87 1u2qA1 HIS 65 HA -0.03 0.10 0.79 -0.75 4.63 4.74 1u2qA1 HIS 65 HB2 0.08 0.08 0.09 -0.04 3.26 3.47 1u2qA1 HIS 65 HB3 0.30 -0.05 0.14 -0.04 3.20 3.55 1u2qA1 HIS 65 HD2 -0.60 0.17 -0.03 -0.04 6.97 6.47 1u2qA1 HIS 65 HE1 -0.12 -0.03 -0.03 -0.04 7.75 7.52 1u2qA1 GLY 66 H 0.05 0.58 -0.26 -0.55 8.43 8.26 1u2qA1 GLY 66 HA2 -0.01 0.00 0.31 -0.51 4.01 3.80 1u2qA1 GLY 66 HA3 -0.07 0.01 0.45 -0.51 4.01 3.89 1u2qA1 TYR 67 H 0.25 0.57 -0.08 -0.55 8.29 8.48 1u2qA1 TYR 67 HA 0.08 0.19 0.81 -0.75 4.56 4.89 1u2qA1 TYR 67 HB2 0.13 -0.10 -0.03 -0.04 3.06 3.02 1u2qA1 TYR 67 HB3 0.09 0.03 -0.06 -0.04 2.98 3.01 1u2qA1 TYR 67 HD2 0.17 0.03 -0.09 -0.04 7.15 7.22 1u2qA1 TYR 67 HE2 0.28 0.00 0.03 -0.04 6.85 7.12 1u2qA1 PRO 68 HA 0.07 0.02 0.45 -0.51 4.44 4.46 1u2qA1 PRO 68 HB2 0.09 0.03 0.02 -0.04 2.28 2.38 1u2qA1 PRO 68 HB3 0.06 -0.03 0.10 -0.04 2.02 2.11 1u2qA1 PRO 68 HG2 0.06 0.06 0.07 -0.04 2.03 2.18 1u2qA1 PRO 68 HG3 0.05 0.06 0.04 -0.04 2.03 2.14 1u2qA1 PRO 68 HD2 0.21 0.11 0.16 -0.04 3.68 4.12 1u2qA1 PRO 68 HD3 0.11 0.22 0.23 -0.04 3.65 4.17 1u2qA1 THR 69 H 0.06 0.03 0.17 -0.55 8.28 7.99 1u2qA1 THR 69 HA 0.07 0.26 0.91 -0.75 4.39 4.87 1u2qA1 THR 69 HB 0.04 -0.09 0.09 -0.04 4.32 4.32 1u2qA1 THR 69 HG23 0.06 0.05 -0.16 -0.04 1.22 1.13 1u2qA1 ASP 70 H 0.06 -0.02 0.08 -0.55 8.40 7.97 1u2qA1 ASP 70 HA 0.06 0.01 0.43 -0.75 4.63 4.38 1u2qA1 ASP 70 HB2 0.06 0.02 0.08 -0.04 2.71 2.83 1u2qA1 ASP 70 HB3 0.04 0.04 -0.01 -0.04 2.70 2.74 1u2qA1 HIS 71 H 0.09 0.20 0.25 -0.55 8.41 8.41 1u2qA1 HIS 71 HA 0.02 0.08 0.47 -0.75 4.63 4.45 1u2qA1 HIS 71 HB2 0.02 0.22 -0.35 -0.04 3.26 3.12 1u2qA1 HIS 71 HB3 0.02 -0.18 -0.03 -0.04 3.20 2.96 1u2qA1 HIS 71 HD2 0.00 -0.04 -0.32 -0.04 6.97 6.57 1u2qA1 HIS 71 HE1 0.00 -0.04 -0.11 -0.04 7.75 7.57 1u2qA1 ARG 72 H -0.66 0.24 0.04 -0.55 8.46 7.53 1u2qA1 ARG 72 HA -0.14 0.26 0.55 -0.75 4.34 4.25 1u2qA1 ARG 72 HB2 -0.09 -0.01 -0.14 -0.04 1.90 1.62 1u2qA1 ARG 72 HB3 -0.14 -0.04 0.09 -0.04 1.80 1.67 1u2qA1 ARG 72 HG2 -0.07 -0.02 -0.13 -0.04 1.67 1.41 1u2qA1 ARG 72 HG3 -0.05 0.26 0.04 -0.04 1.67 1.88 1u2qA1 ARG 72 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.08 1u2qA1 ARG 72 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.16 1u2qA1 ALA 73 H -0.08 0.84 0.01 -0.55 8.40 8.62 1u2qA1 ALA 73 HA -0.04 0.03 0.44 -0.75 4.34 4.02 1u2qA1 ALA 73 HB3 0.05 0.03 -0.06 -0.04 1.41 1.38 1u2qA1 ALA 74 H -0.04 0.21 0.29 -0.55 8.40 8.31 1u2qA1 ALA 74 HA -0.03 0.11 0.93 -0.75 4.34 4.60 1u2qA1 ALA 74 HB3 0.04 0.06 0.09 -0.04 1.41 1.55 1u2qA1 GLN 75 H -0.04 0.16 0.18 -0.55 8.47 8.22 1u2qA1 GLN 75 HA -0.16 0.16 0.87 -0.75 4.36 4.47 1u2qA1 GLN 75 HB2 -0.12 -0.03 0.14 -0.04 2.15 2.10 1u2qA1 GLN 75 HB3 -0.05 -0.06 0.12 -0.04 2.02 1.98 1u2qA1 GLN 75 HG2 -0.05 0.26 -0.24 -0.04 2.40 2.33 1u2qA1 GLN 75 HG3 -0.12 0.12 0.02 -0.04 2.39 2.37 1u2qA1 GLN 75 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 1u2qA1 GLN 75 HE22 -0.03 -0.04 -0.01 -0.04 7.69 7.57 1u2qA1 VAL 76 H -0.16 0.80 0.24 -0.55 8.24 8.57 1u2qA1 VAL 76 HA -0.25 -0.10 0.32 -0.75 4.13 3.35 1u2qA1 VAL 76 HB -0.07 0.06 0.07 -0.04 2.12 2.13 1u2qA1 VAL 76 HG13 0.01 -0.00 -0.21 -0.04 0.97 0.72 1u2qA1 VAL 76 HG23 -0.15 -0.02 -0.31 -0.04 0.95 0.42 1u2qA1 GLY 77 H 0.60 -0.03 0.18 -0.55 8.43 8.64 1u2qA1 GLY 77 HA2 0.06 0.28 0.72 -0.51 4.01 4.56 1u2qA1 GLY 77 HA3 0.11 0.02 0.37 -0.51 4.01 4.00 1u2qA1 THR 78 H 0.02 0.21 0.14 -0.55 8.28 8.10 1u2qA1 THR 78 HA 0.01 0.15 0.38 -0.75 4.39 4.18 1u2qA1 THR 78 HB -0.01 -0.06 0.13 -0.04 4.32 4.34 1u2qA1 THR 78 HG23 -0.01 0.03 -0.19 -0.04 1.22 1.01 1u2qA1 GLU 79 H -0.07 0.04 -0.18 -0.55 8.60 7.83 1u2qA1 GLU 79 HA -0.09 0.15 0.28 -0.75 4.29 3.88 1u2qA1 GLU 79 HB2 -0.18 0.00 0.06 -0.04 2.09 1.94 1u2qA1 GLU 79 HB3 -0.63 -0.10 0.00 -0.04 1.99 1.22 1u2qA1 GLU 79 HG2 -0.24 0.01 -0.07 -0.04 2.34 2.00 1u2qA1 GLU 79 HG3 -0.27 0.02 -0.25 -0.04 2.34 1.80 1u2qA1 HIS 80 H -0.24 -0.02 -0.27 -0.55 8.41 7.35 1u2qA1 HIS 80 HA 0.08 0.13 0.41 -0.75 4.63 4.50 1u2qA1 HIS 80 HB2 -0.02 0.03 -0.01 -0.04 3.26 3.23 1u2qA1 HIS 80 HB3 -0.03 0.01 -0.09 -0.04 3.20 3.05 1u2qA1 HIS 80 HD2 0.06 -0.00 -0.24 -0.04 6.97 6.74 1u2qA1 HIS 80 HE1 -0.01 0.12 -0.05 -0.04 7.75 7.77 1u2qA1 LEU 81 H 0.07 0.47 -0.12 -0.55 8.37 8.25 1u2qA1 LEU 81 HA 0.01 0.01 0.31 -0.75 4.35 3.93 1u2qA1 LEU 81 HB2 0.02 0.03 0.03 -0.04 1.64 1.69 1u2qA1 LEU 81 HB3 0.01 0.03 0.02 -0.04 1.64 1.67 1u2qA1 LEU 81 HG 0.05 0.12 -0.03 -0.04 1.64 1.75 1u2qA1 LEU 81 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 1u2qA1 LEU 81 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1u2qA1 ALA 82 H 0.03 0.14 -0.89 -0.55 8.40 7.14 1u2qA1 ALA 82 HA 0.02 0.13 0.68 -0.75 4.34 4.42 1u2qA1 ALA 82 HB3 0.03 -0.00 0.03 -0.04 1.41 1.43 1u2qA1 ALA 83 H -0.02 0.41 -0.27 -0.55 8.40 7.97 1u2qA1 ALA 83 HA 0.03 0.01 0.42 -0.75 4.34 4.05 1u2qA1 ALA 83 HB3 -0.50 0.00 -0.03 -0.04 1.41 0.85 1u2qA1 ASP 84 H 0.00 0.36 0.38 -0.55 8.40 8.60 1u2qA1 ASP 84 HA 0.08 0.10 0.56 -0.75 4.63 4.62 1u2qA1 ASP 84 HB2 0.25 -0.00 0.18 -0.04 2.71 3.09 1u2qA1 ASP 84 HB3 0.30 -0.01 0.09 -0.04 2.70 3.05 1u2qA1 LEU 85 H -0.16 0.28 0.07 -0.55 8.37 8.01 1u2qA1 LEU 85 HA -0.18 0.26 0.74 -0.75 4.35 4.43 1u2qA1 LEU 85 HB2 -0.77 0.09 -0.17 -0.04 1.64 0.75 1u2qA1 LEU 85 HB3 -0.71 -0.11 0.05 -0.04 1.64 0.83 1u2qA1 LEU 85 HG -0.65 -0.10 -0.37 -0.04 1.64 0.48 1u2qA1 LEU 85 HD13 -0.30 0.04 -0.08 -0.04 0.93 0.55 1u2qA1 LEU 85 HD23 -1.95 -0.01 -0.11 -0.04 0.89 -1.22 1u2qA1 LEU 86 H -0.17 0.84 0.26 -0.55 8.37 8.75 1u2qA1 LEU 86 HA -0.24 0.08 0.84 -0.75 4.35 4.28 1u2qA1 LEU 86 HB2 -0.10 0.13 0.18 -0.04 1.64 1.81 1u2qA1 LEU 86 HB3 -0.10 -0.15 -0.07 -0.04 1.64 1.28 1u2qA1 LEU 86 HG -0.06 -0.01 -0.12 -0.04 1.64 1.42 1u2qA1 LEU 86 HD13 -0.06 -0.04 -0.20 -0.04 0.93 0.59 1u2qA1 LEU 86 HD23 -0.10 0.05 -0.28 -0.04 0.89 0.52 1u2qA1 VAL 87 H -0.34 0.76 0.34 -0.55 8.24 8.45 1u2qA1 VAL 87 HA -0.13 0.50 1.10 -0.75 4.13 4.85 1u2qA1 VAL 87 HB -0.59 -0.06 0.15 -0.04 2.12 1.58 1u2qA1 VAL 87 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 1u2qA1 VAL 87 HG23 -0.59 0.03 -0.20 -0.04 0.95 0.15 1u2qA1 ALA 88 H -0.03 0.55 0.16 -0.55 8.40 8.54 1u2qA1 ALA 88 HA 0.02 0.15 0.85 -0.75 4.34 4.60 1u2qA1 ALA 88 HB3 0.05 -0.01 -0.10 -0.04 1.41 1.31 1u2qA1 LEU 89 H 0.16 0.50 0.42 -0.55 8.37 8.90 1u2qA1 LEU 89 HA 0.05 0.12 0.63 -0.75 4.35 4.39 1u2qA1 LEU 89 HB2 0.18 -0.06 0.31 -0.04 1.64 2.02 1u2qA1 LEU 89 HB3 0.09 0.03 0.09 -0.04 1.64 1.82 1u2qA1 LEU 89 HG -0.03 -0.27 -0.06 -0.04 1.64 1.24 1u2qA1 LEU 89 HD13 -0.05 0.05 -0.03 -0.04 0.93 0.86 1u2qA1 LEU 89 HD23 0.02 0.07 -0.17 -0.04 0.89 0.76 1u2qA1 ASP 90 H 0.29 0.06 0.19 -0.55 8.40 8.39 1u2qA1 ASP 90 HA -0.05 0.28 0.88 -0.75 4.63 4.98 1u2qA1 ASP 90 HB2 -0.13 0.03 0.20 -0.04 2.71 2.77 1u2qA1 ASP 90 HB3 -0.08 0.14 0.02 -0.04 2.70 2.73 1u2qA1 ARG 91 H -0.10 0.23 0.12 -0.55 8.46 8.16 1u2qA1 ARG 91 HA -0.06 0.15 0.40 -0.75 4.34 4.08 1u2qA1 ARG 91 HB2 -0.06 0.10 0.09 -0.04 1.90 1.99 1u2qA1 ARG 91 HB3 -0.09 0.10 0.06 -0.04 1.80 1.83 1u2qA1 ARG 91 HG2 -0.06 -0.10 0.07 -0.04 1.67 1.54 1u2qA1 ARG 91 HG3 -0.05 0.01 -0.17 -0.04 1.67 1.41 1u2qA1 ARG 91 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 1u2qA1 ARG 91 HD3 -0.02 0.06 -0.02 -0.04 3.22 3.20 1u2qA1 ASN 92 H -0.20 0.02 -0.25 -0.55 8.53 7.56 1u2qA1 ASN 92 HA -0.05 0.23 0.60 -0.75 4.76 4.79 1u2qA1 ASN 92 HB2 -0.18 -0.08 0.09 -0.04 2.88 2.66 1u2qA1 ASN 92 HB3 -0.10 0.03 -0.06 -0.04 2.79 2.62 1u2qA1 ASN 92 HD21 -0.02 0.09 0.00 -0.04 7.03 7.06 1u2qA1 ASN 92 HD22 -0.04 -0.05 0.01 -0.04 7.74 7.62 1u2qA1 HIS 93 H -0.31 0.06 -0.14 -0.55 8.41 7.47 1u2qA1 HIS 93 HA -0.02 0.09 0.38 -0.75 4.63 4.33 1u2qA1 HIS 93 HB2 -0.03 0.11 0.15 -0.04 3.26 3.45 1u2qA1 HIS 93 HB3 -0.03 0.12 -0.00 -0.04 3.20 3.24 1u2qA1 HIS 93 HD2 -0.01 0.12 -0.15 -0.04 6.97 6.89 1u2qA1 HIS 93 HE1 -0.01 0.04 0.18 -0.04 7.75 7.91 1u2qA1 ALA 94 H 0.01 0.16 -0.35 -0.55 8.40 7.67 1u2qA1 ALA 94 HA 0.00 0.09 0.29 -0.75 4.34 3.96 1u2qA1 ALA 94 HB3 -0.03 0.06 -0.03 -0.04 1.41 1.37 1u2qA1 ARG 95 H -0.01 0.23 -0.34 -0.55 8.46 7.79 1u2qA1 ARG 95 HA -0.01 0.10 0.41 -0.75 4.34 4.08 1u2qA1 ARG 95 HB2 -0.02 0.06 0.16 -0.04 1.90 2.07 1u2qA1 ARG 95 HB3 -0.01 0.04 0.17 -0.04 1.80 1.96 1u2qA1 ARG 95 HG2 0.00 0.00 -0.13 -0.04 1.67 1.50 1u2qA1 ARG 95 HG3 -0.01 0.02 0.04 -0.04 1.67 1.68 1u2qA1 ARG 95 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.18 1u2qA1 ARG 95 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 1u2qA1 LEU 96 H 0.02 0.41 -0.20 -0.55 8.37 8.06 1u2qA1 LEU 96 HA 0.01 0.08 0.45 -0.75 4.35 4.14 1u2qA1 LEU 96 HB2 0.04 0.01 0.13 -0.04 1.64 1.78 1u2qA1 LEU 96 HB3 0.02 0.02 -0.01 -0.04 1.64 1.64 1u2qA1 LEU 96 HG 0.04 0.21 0.07 -0.04 1.64 1.92 1u2qA1 LEU 96 HD13 0.07 -0.04 -0.04 -0.04 0.93 0.89 1u2qA1 LEU 96 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 1u2qA1 LEU 97 H 0.01 0.55 -0.07 -0.55 8.37 8.31 1u2qA1 LEU 97 HA -0.01 0.03 0.34 -0.75 4.35 3.96 1u2qA1 LEU 97 HB2 -0.01 0.09 0.00 -0.04 1.64 1.67 1u2qA1 LEU 97 HB3 -0.02 0.04 -0.07 -0.04 1.64 1.55 1u2qA1 LEU 97 HG -0.00 0.15 0.00 -0.04 1.64 1.76 1u2qA1 LEU 97 HD13 -0.05 -0.01 -0.19 -0.04 0.93 0.64 1u2qA1 LEU 97 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 1u2qA1 ARG 98 H -0.00 0.28 -0.54 -0.55 8.46 7.65 1u2qA1 ARG 98 HA -0.01 0.27 0.39 -0.75 4.34 4.24 1u2qA1 ARG 98 HB2 -0.01 0.20 0.14 -0.04 1.90 2.19 1u2qA1 ARG 98 HB3 -0.00 0.12 0.12 -0.04 1.80 1.99 1u2qA1 ARG 98 HG2 -0.01 -0.07 -0.02 -0.04 1.67 1.53 1u2qA1 ARG 98 HG3 -0.01 0.05 0.02 -0.04 1.67 1.69 1u2qA1 ARG 98 HD2 -0.01 -0.11 0.02 -0.04 3.22 3.08 1u2qA1 ARG 98 HD3 -0.01 0.07 -0.09 -0.04 3.22 3.15 1u2qA1 GLN 99 H 0.00 0.39 -0.08 -0.55 8.47 8.24 1u2qA1 GLN 99 HA 0.00 0.04 0.46 -0.75 4.36 4.12 1u2qA1 GLN 99 HB2 0.01 0.04 0.12 -0.04 2.15 2.28 1u2qA1 GLN 99 HB3 0.01 -0.05 0.10 -0.04 2.02 2.03 1u2qA1 GLN 99 HG2 0.00 -0.04 0.04 -0.04 2.40 2.36 1u2qA1 GLN 99 HG3 0.00 0.29 0.12 -0.04 2.39 2.75 1u2qA1 GLN 99 HE21 0.01 -0.07 -0.04 -0.04 6.97 6.83 1u2qA1 GLN 99 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1u2qA1 LEU 100 H 0.00 0.23 -0.72 -0.55 8.37 7.34 1u2qA1 LEU 100 HA 0.01 0.04 0.52 -0.75 4.35 4.16 1u2qA1 LEU 100 HB2 0.00 0.11 0.15 -0.04 1.64 1.86 1u2qA1 LEU 100 HB3 0.00 -0.00 0.02 -0.04 1.64 1.62 1u2qA1 LEU 100 HG 0.01 -0.03 0.00 -0.04 1.64 1.58 1u2qA1 LEU 100 HD13 0.01 0.00 -0.03 -0.04 0.93 0.86 1u2qA1 LEU 100 HD23 -0.01 -0.03 -0.12 -0.04 0.89 0.70 1u2qA1 GLY 101 H 0.00 0.37 -0.61 -0.55 8.43 7.64 1u2qA1 GLY 101 HA2 0.00 -0.03 0.22 -0.51 4.01 3.70 1u2qA1 GLY 101 HA3 0.00 0.14 0.78 -0.51 4.01 4.42 1u2qA1 VAL 102 H -0.00 0.30 -0.08 -0.55 8.24 7.91 1u2qA1 VAL 102 HA -0.00 0.06 0.47 -0.75 4.13 3.91 1u2qA1 VAL 102 HB -0.01 -0.06 -0.17 -0.04 2.12 1.84 1u2qA1 VAL 102 HG13 -0.02 0.06 -0.20 -0.04 0.97 0.77 1u2qA1 VAL 102 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.87 1u2qA1 GLU 103 H 0.00 0.13 0.18 -0.55 8.60 8.36 1u2qA1 GLU 103 HA 0.00 0.11 0.48 -0.75 4.29 4.13 1u2qA1 GLU 103 HB2 0.01 -0.05 0.13 -0.04 2.09 2.13 1u2qA1 GLU 103 HB3 0.01 0.11 0.15 -0.04 1.99 2.21 1u2qA1 GLU 103 HG2 0.01 -0.27 -0.06 -0.04 2.34 1.99 1u2qA1 GLU 103 HG3 0.02 0.02 0.01 -0.04 2.34 2.34 1u2qA1 ALA 104 H -0.00 0.14 0.18 -0.55 8.40 8.17 1u2qA1 ALA 104 HA -0.01 0.09 0.35 -0.75 4.34 4.01 1u2qA1 ALA 104 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1u2qA1 ALA 105 H 0.01 0.02 -0.25 -0.55 8.40 7.63 1u2qA1 ALA 105 HA 0.01 0.12 0.45 -0.75 4.34 4.16 1u2qA1 ALA 105 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 1u2qA1 ARG 106 H 0.01 0.32 -0.23 -0.55 8.46 8.00 1u2qA1 ARG 106 HA 0.02 0.19 0.69 -0.75 4.34 4.49 1u2qA1 ARG 106 HB2 0.01 -0.07 0.08 -0.04 1.90 1.87 1u2qA1 ARG 106 HB3 -0.02 -0.04 -0.01 -0.04 1.80 1.69 1u2qA1 ARG 106 HG2 0.04 0.36 0.08 -0.04 1.67 2.10 1u2qA1 ARG 106 HG3 0.06 -0.08 0.00 -0.04 1.67 1.61 1u2qA1 ARG 106 HD2 0.05 -0.01 0.04 -0.04 3.22 3.26 1u2qA1 ARG 106 HD3 0.03 -0.14 0.03 -0.04 3.22 3.09 1u2qA1 VAL 107 H -0.03 0.36 -0.45 -0.55 8.24 7.58 1u2qA1 VAL 107 HA -0.07 0.21 0.97 -0.75 4.13 4.48 1u2qA1 VAL 107 HB -0.03 0.07 0.06 -0.04 2.12 2.18 1u2qA1 VAL 107 HG13 -0.04 -0.03 -0.15 -0.04 0.97 0.71 1u2qA1 VAL 107 HG23 -0.03 0.01 -0.29 -0.04 0.95 0.60 1u2qA1 ARG 108 H -0.08 0.71 0.33 -0.55 8.46 8.86 1u2qA1 ARG 108 HA -0.08 0.12 0.79 -0.75 4.34 4.41 1u2qA1 ARG 108 HB2 0.01 -0.00 -0.10 -0.04 1.90 1.77 1u2qA1 ARG 108 HB3 -0.19 0.00 -0.08 -0.04 1.80 1.49 1u2qA1 ARG 108 HG2 -0.11 0.07 0.00 -0.04 1.67 1.59 1u2qA1 ARG 108 HG3 -0.07 0.08 -0.51 -0.04 1.67 1.13 1u2qA1 ARG 108 HD2 -0.07 0.04 -0.05 -0.04 3.22 3.10 1u2qA1 ARG 108 HD3 -0.04 -0.02 -0.11 -0.04 3.22 3.01 1u2qA1 MET 109 H -0.10 0.19 0.12 -0.55 8.47 8.13 1u2qA1 MET 109 HA -0.00 0.22 0.72 -0.75 4.52 4.70 1u2qA1 MET 109 HB2 -0.09 0.01 0.07 -0.04 2.15 2.09 1u2qA1 MET 109 HB3 -0.05 0.02 -0.09 -0.04 2.03 1.87 1u2qA1 MET 109 HG2 -0.03 -0.03 -0.27 -0.04 2.63 2.26 1u2qA1 MET 109 HG3 -0.07 0.05 -0.09 -0.04 2.56 2.41 1u2qA1 MET 109 HE3 -0.07 -0.00 -0.40 -0.04 2.10 1.59 1u2qA1 LEU 110 H 0.05 0.52 0.22 -0.55 8.37 8.61 1u2qA1 LEU 110 HA 0.21 0.11 0.29 -0.75 4.35 4.21 1u2qA1 LEU 110 HB2 0.08 -0.00 0.03 -0.04 1.64 1.70 1u2qA1 LEU 110 HB3 0.02 -0.06 0.16 -0.04 1.64 1.72 1u2qA1 LEU 110 HG 0.00 0.04 -0.31 -0.04 1.64 1.34 1u2qA1 LEU 110 HD13 0.02 0.02 -0.08 -0.04 0.93 0.85 1u2qA1 LEU 110 HD23 -0.10 -0.02 -0.03 -0.04 0.89 0.70 1u2qA1 ARG 111 H 0.00 0.15 -0.10 -0.55 8.46 7.96 1u2qA1 ARG 111 HA 0.02 0.10 0.38 -0.75 4.34 4.09 1u2qA1 ARG 111 HB2 -0.04 0.07 0.09 -0.04 1.90 1.99 1u2qA1 ARG 111 HB3 -0.02 -0.02 0.11 -0.04 1.80 1.83 1u2qA1 ARG 111 HG2 -0.02 0.01 -0.05 -0.04 1.67 1.58 1u2qA1 ARG 111 HG3 -0.02 -0.02 -0.01 -0.04 1.67 1.58 1u2qA1 ARG 111 HD2 -0.02 -0.07 -0.27 -0.04 3.22 2.82 1u2qA1 ARG 111 HD3 -0.02 -0.02 -0.33 -0.04 3.22 2.80 1u2qA1 SER 112 H -0.08 0.35 -0.50 -0.55 8.46 7.69 1u2qA1 SER 112 HA -0.13 0.03 0.41 -0.75 4.49 4.05 1u2qA1 SER 112 HB2 -0.28 0.05 0.08 -0.04 3.95 3.76 1u2qA1 SER 112 HB3 -0.20 -0.20 0.11 -0.04 3.93 3.60 1u2qA1 PHE 113 H 0.05 0.54 -0.28 -0.55 8.34 8.10 1u2qA1 PHE 113 HA -0.01 0.13 0.57 -0.75 4.62 4.57 1u2qA1 PHE 113 HB2 -0.06 0.14 0.02 -0.04 3.15 3.21 1u2qA1 PHE 113 HB3 -0.02 -0.25 0.02 -0.04 3.06 2.78 1u2qA1 PHE 113 HD2 -0.06 0.08 -0.21 -0.04 7.28 7.05 1u2qA1 PHE 113 HE2 -0.18 -0.02 -0.21 -0.04 7.38 6.93 1u2qA1 PHE 113 HZ -0.48 0.03 -0.14 -0.04 7.32 6.68 1u2qA1 ASP 114 H 0.03 0.36 -0.35 -0.55 8.40 7.90 1u2qA1 ASP 114 HA 0.06 0.25 0.67 -0.75 4.63 4.85 1u2qA1 ASP 114 HB2 0.02 -0.08 0.18 -0.04 2.71 2.79 1u2qA1 ASP 114 HB3 0.01 -0.07 0.18 -0.04 2.70 2.78 1u2qA1 PRO 115 HA 0.04 0.14 0.45 -0.51 4.44 4.56 1u2qA1 PRO 115 HB2 0.04 -0.00 0.06 -0.04 2.28 2.34 1u2qA1 PRO 115 HB3 0.06 0.02 0.13 -0.04 2.02 2.19 1u2qA1 PRO 115 HG2 0.03 -0.03 0.07 -0.04 2.03 2.06 1u2qA1 PRO 115 HG3 0.05 0.02 0.11 -0.04 2.03 2.16 1u2qA1 PRO 115 HD2 0.04 0.25 0.39 -0.04 3.68 4.33 1u2qA1 PRO 115 HD3 0.07 0.12 0.32 -0.04 3.65 4.12 1u2qA1 ARG 116 H 0.02 0.02 -0.41 -0.55 8.46 7.54 1u2qA1 ARG 116 HA 0.01 0.20 0.77 -0.75 4.34 4.57 1u2qA1 ARG 116 HB2 0.01 -0.04 -0.02 -0.04 1.90 1.81 1u2qA1 ARG 116 HB3 0.01 -0.04 0.05 -0.04 1.80 1.78 1u2qA1 ARG 116 HG2 0.02 0.03 -0.02 -0.04 1.67 1.65 1u2qA1 ARG 116 HG3 0.02 -0.01 -0.07 -0.04 1.67 1.57 1u2qA1 ARG 116 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.16 1u2qA1 ARG 116 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1u2qA1 SER 117 H 0.01 0.34 -0.29 -0.55 8.46 7.98 1u2qA1 SER 117 HA -0.00 -0.14 0.30 -0.75 4.49 3.89 1u2qA1 SER 117 HB2 -0.02 0.09 0.20 -0.04 3.95 4.18 1u2qA1 SER 117 HB3 -0.04 0.19 0.05 -0.04 3.93 4.09 1u2qA1 GLY 118 H 0.01 -0.00 0.02 -0.55 8.43 7.91 1u2qA1 GLY 118 HA2 0.00 0.25 0.72 -0.51 4.01 4.47 1u2qA1 GLY 118 HA3 0.02 -0.08 0.35 -0.51 4.01 3.78 1u2qA1 THR 119 H 0.02 0.09 0.12 -0.55 8.28 7.97 1u2qA1 THR 119 HA -0.01 0.20 0.48 -0.75 4.39 4.30 1u2qA1 THR 119 HB 0.03 -0.05 0.07 -0.04 4.32 4.33 1u2qA1 THR 119 HG23 -0.00 0.01 0.00 -0.04 1.22 1.19 1u2qA1 HIS 120 H 0.11 0.03 -0.08 -0.55 8.41 7.91 1u2qA1 HIS 120 HA -0.03 0.11 0.69 -0.75 4.63 4.65 1u2qA1 HIS 120 HB2 -0.02 0.01 0.04 -0.04 3.26 3.25 1u2qA1 HIS 120 HB3 -0.02 -0.05 0.14 -0.04 3.20 3.23 1u2qA1 HIS 120 HD2 -0.02 -0.01 -0.00 -0.04 6.97 6.89 1u2qA1 HIS 120 HE1 -0.02 -0.10 -0.05 -0.04 7.75 7.54 1u2qA1 ALA 121 H -0.20 0.20 0.07 -0.55 8.40 7.92 1u2qA1 ALA 121 HA -0.10 0.08 0.29 -0.75 4.34 3.86 1u2qA1 ALA 121 HB3 -0.15 0.00 -0.00 -0.04 1.41 1.22 1u2qA1 LEU 122 H -0.07 0.13 0.09 -0.55 8.37 7.98 1u2qA1 LEU 122 HA -0.06 0.13 0.76 -0.75 4.35 4.43 1u2qA1 LEU 122 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.66 1u2qA1 LEU 122 HB3 -0.00 0.08 0.06 -0.04 1.64 1.74 1u2qA1 LEU 122 HG 0.05 0.06 -0.03 -0.04 1.64 1.68 1u2qA1 LEU 122 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 1u2qA1 LEU 122 HD23 0.08 0.00 0.01 -0.04 0.89 0.94 1u2qA1 ASP 123 H -0.03 0.11 0.16 -0.55 8.40 8.10 1u2qA1 ASP 123 HA -0.05 0.11 0.66 -0.75 4.63 4.61 1u2qA1 ASP 123 HB2 -0.02 0.05 0.07 -0.04 2.71 2.76 1u2qA1 ASP 123 HB3 -0.04 0.01 -0.04 -0.04 2.70 2.59 1u2qA1 VAL 124 H -0.01 0.38 0.19 -0.55 8.24 8.24 1u2qA1 VAL 124 HA -0.03 0.17 0.73 -0.75 4.13 4.24 1u2qA1 VAL 124 HB -0.01 -0.15 0.19 -0.04 2.12 2.10 1u2qA1 VAL 124 HG13 -0.06 0.03 -0.05 -0.04 0.97 0.85 1u2qA1 VAL 124 HG23 -0.03 0.05 0.04 -0.04 0.95 0.96 1u2qA1 GLU 125 H -0.02 0.23 0.01 -0.55 8.60 8.27 1u2qA1 GLU 125 HA -0.01 -0.05 0.34 -0.75 4.29 3.82 1u2qA1 GLU 125 HB2 -0.02 0.01 0.02 -0.04 2.09 2.06 1u2qA1 GLU 125 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.96 1u2qA1 GLU 125 HG2 -0.01 0.06 0.04 -0.04 2.34 2.39 1u2qA1 GLU 125 HG3 -0.01 0.05 0.01 -0.04 2.34 2.36 1u2qA1 ASP 126 H 0.02 0.10 0.18 -0.55 8.40 8.15 1u2qA1 ASP 126 HA -0.01 0.09 0.60 -0.75 4.63 4.55 1u2qA1 ASP 126 HB2 0.07 -0.01 0.18 -0.04 2.71 2.91 1u2qA1 ASP 126 HB3 0.10 0.07 0.21 -0.04 2.70 3.04 1u2qA1 PRO 127 HA -0.07 0.20 0.60 -0.51 4.44 4.67 1u2qA1 PRO 127 HB2 -0.87 -0.02 -0.11 -0.04 2.28 1.23 1u2qA1 PRO 127 HB3 -0.35 0.18 -0.12 -0.04 2.02 1.69 1u2qA1 PRO 127 HG2 -0.98 -0.03 -0.15 -0.04 2.03 0.82 1u2qA1 PRO 127 HG3 -0.75 0.09 -0.04 -0.04 2.03 1.29 1u2qA1 PRO 127 HD2 -0.14 -0.12 0.23 -0.04 3.68 3.61 1u2qA1 PRO 127 HD3 -0.17 0.45 0.27 -0.04 3.65 4.15 1u2qA1 TYR 128 H 0.13 0.03 -0.28 -0.55 8.29 7.62 1u2qA1 TYR 128 HA 0.08 0.05 0.28 -0.75 4.56 4.22 1u2qA1 TYR 128 HB2 -0.03 -0.14 0.09 -0.04 3.06 2.94 1u2qA1 TYR 128 HB3 -0.22 0.05 -0.01 -0.04 2.98 2.77 1u2qA1 TYR 128 HD2 -0.67 -0.04 -0.08 -0.04 7.15 6.32 1u2qA1 TYR 128 HE2 -0.13 0.03 -0.02 -0.04 6.85 6.70 1u2qA1 TYR 129 H 0.30 0.08 -0.38 -0.55 8.29 7.74 1u2qA1 TYR 129 HA -0.03 0.25 0.85 -0.75 4.56 4.87 1u2qA1 TYR 129 HB2 0.06 -0.00 0.05 -0.04 3.06 3.13 1u2qA1 TYR 129 HB3 0.04 0.06 0.18 -0.04 2.98 3.21 1u2qA1 TYR 129 HD2 0.12 0.01 -0.03 -0.04 7.15 7.21 1u2qA1 TYR 129 HE2 0.15 -0.02 -0.03 -0.04 6.85 6.92 1u2qA1 GLY 130 H 0.10 0.38 -0.39 -0.55 8.43 7.98 1u2qA1 GLY 130 HA2 0.07 0.22 0.86 -0.51 4.01 4.65 1u2qA1 GLY 130 HA3 0.08 -0.07 0.33 -0.51 4.01 3.84 1u2qA1 ASP 131 H 0.05 0.04 0.14 -0.55 8.40 8.09 1u2qA1 ASP 131 HA 0.06 0.31 0.90 -0.75 4.63 5.14 1u2qA1 ASP 131 HB2 0.09 -0.05 0.21 -0.04 2.71 2.92 1u2qA1 ASP 131 HB3 0.02 0.14 -0.04 -0.04 2.70 2.78 1u2qA1 HIS 132 H 0.22 0.24 0.15 -0.55 8.41 8.48 1u2qA1 HIS 132 HA -0.01 0.08 0.37 -0.75 4.63 4.31 1u2qA1 HIS 132 HB2 -0.01 0.10 0.02 -0.04 3.26 3.33 1u2qA1 HIS 132 HB3 -0.05 0.06 0.14 -0.04 3.20 3.31 1u2qA1 HIS 132 HD2 0.01 0.08 -0.05 -0.04 6.97 6.96 1u2qA1 HIS 132 HE1 0.00 0.07 0.04 -0.04 7.75 7.82 1u2qA1 SER 133 H -0.82 0.14 -0.10 -0.55 8.46 7.12 1u2qA1 SER 133 HA 0.01 0.12 0.36 -0.75 4.49 4.22 1u2qA1 SER 133 HB2 -0.05 0.09 0.05 -0.04 3.95 3.99 1u2qA1 SER 133 HB3 -0.26 0.05 0.10 -0.04 3.93 3.78 1u2qA1 ASP 134 H 0.01 0.17 -0.32 -0.55 8.40 7.72 1u2qA1 ASP 134 HA 0.01 0.09 0.44 -0.75 4.63 4.41 1u2qA1 ASP 134 HB2 0.14 0.23 0.13 -0.04 2.71 3.17 1u2qA1 ASP 134 HB3 -0.04 -0.01 0.04 -0.04 2.70 2.64 1u2qA1 PHE 135 H 0.41 0.42 -0.15 -0.55 8.34 8.46 1u2qA1 PHE 135 HA 0.03 -0.01 0.47 -0.75 4.62 4.35 1u2qA1 PHE 135 HB2 0.04 0.18 0.08 -0.04 3.15 3.41 1u2qA1 PHE 135 HB3 0.04 0.03 -0.07 -0.04 3.06 3.03 1u2qA1 PHE 135 HD2 0.01 0.15 -0.13 -0.04 7.28 7.26 1u2qA1 PHE 135 HE2 -0.01 0.06 -0.15 -0.04 7.38 7.24 1u2qA1 PHE 135 HZ -0.02 -0.01 -0.19 -0.04 7.32 7.06 1u2qA1 GLU 136 H 0.18 0.45 -0.12 -0.55 8.60 8.55 1u2qA1 GLU 136 HA 0.15 0.07 0.39 -0.75 4.29 4.15 1u2qA1 GLU 136 HB2 0.09 0.10 0.21 -0.04 2.09 2.45 1u2qA1 GLU 136 HB3 0.11 0.02 -0.01 -0.04 1.99 2.07 1u2qA1 GLU 136 HG2 0.13 0.02 -0.05 -0.04 2.34 2.40 1u2qA1 GLU 136 HG3 0.10 -0.03 -0.04 -0.04 2.34 2.33 1u2qA1 GLU 137 H 0.07 0.50 -0.24 -0.55 8.60 8.38 1u2qA1 GLU 137 HA 0.06 0.05 0.41 -0.75 4.29 4.06 1u2qA1 GLU 137 HB2 0.02 0.05 0.13 -0.04 2.09 2.26 1u2qA1 GLU 137 HB3 0.00 0.14 0.19 -0.04 1.99 2.28 1u2qA1 GLU 137 HG2 0.00 -0.04 -0.13 -0.04 2.34 2.14 1u2qA1 GLU 137 HG3 0.02 0.01 0.03 -0.04 2.34 2.37 1u2qA1 VAL 138 H -0.00 0.50 -0.11 -0.55 8.24 8.08 1u2qA1 VAL 138 HA -0.04 -0.02 0.37 -0.75 4.13 3.69 1u2qA1 VAL 138 HB -0.08 0.11 0.15 -0.04 2.12 2.27 1u2qA1 VAL 138 HG13 -0.10 -0.04 -0.11 -0.04 0.97 0.67 1u2qA1 VAL 138 HG23 -0.18 0.06 0.05 -0.04 0.95 0.84 1u2qA1 PHE 139 H 0.18 0.62 -0.29 -0.55 8.34 8.30 1u2qA1 PHE 139 HA -0.11 -0.04 0.38 -0.75 4.62 4.09 1u2qA1 PHE 139 HB2 -0.03 -0.02 0.07 -0.04 3.15 3.13 1u2qA1 PHE 139 HB3 -0.04 0.23 0.17 -0.04 3.06 3.38 1u2qA1 PHE 139 HD2 -0.19 -0.01 -0.19 -0.04 7.28 6.85 1u2qA1 PHE 139 HE2 -0.39 0.02 -0.06 -0.04 7.38 6.91 1u2qA1 PHE 139 HZ -0.03 0.08 -0.02 -0.04 7.32 7.30 1u2qA1 ALA 140 H 0.17 0.51 -0.16 -0.55 8.40 8.38 1u2qA1 ALA 140 HA 0.07 0.02 0.37 -0.75 4.34 4.05 1u2qA1 ALA 140 HB3 0.08 0.03 0.13 -0.04 1.41 1.61 1u2qA1 VAL 141 H -0.02 0.56 -0.08 -0.55 8.24 8.16 1u2qA1 VAL 141 HA -0.03 0.04 0.38 -0.75 4.13 3.77 1u2qA1 VAL 141 HB -0.05 0.05 0.17 -0.04 2.12 2.24 1u2qA1 VAL 141 HG13 -0.03 -0.03 -0.08 -0.04 0.97 0.79 1u2qA1 VAL 141 HG23 -0.01 0.04 0.02 -0.04 0.95 0.96 1u2qA1 ILE 142 H -0.14 0.69 -0.08 -0.55 8.25 8.17 1u2qA1 ILE 142 HA -0.14 -0.05 0.38 -0.75 4.18 3.62 1u2qA1 ILE 142 HB -0.34 0.14 0.15 -0.04 1.89 1.81 1u2qA1 ILE 142 HG12 -0.17 -0.11 0.01 -0.04 1.49 1.18 1u2qA1 ILE 142 HG13 -0.14 0.23 0.10 -0.04 1.21 1.35 1u2qA1 ILE 142 HG23 -0.32 -0.02 -0.14 -0.04 0.93 0.40 1u2qA1 ILE 142 HD13 -0.19 -0.05 -0.07 -0.04 0.88 0.52 1u2qA1 GLU 143 H -0.39 0.81 -0.00 -0.55 8.60 8.48 1u2qA1 GLU 143 HA -0.23 -0.03 0.37 -0.75 4.29 3.64 1u2qA1 GLU 143 HB2 -0.68 -0.01 0.09 -0.04 2.09 1.45 1u2qA1 GLU 143 HB3 -0.21 0.10 0.15 -0.04 1.99 1.99 1u2qA1 GLU 143 HG2 -0.03 0.02 -0.21 -0.04 2.34 2.08 1u2qA1 GLU 143 HG3 -0.07 -0.03 0.03 -0.04 2.34 2.23 1u2qA1 SER 144 H -0.09 0.45 -0.41 -0.55 8.46 7.86 1u2qA1 SER 144 HA -0.00 0.01 0.42 -0.75 4.49 4.16 1u2qA1 SER 144 HB2 -0.01 0.06 0.13 -0.04 3.95 4.09 1u2qA1 SER 144 HB3 -0.02 0.16 0.16 -0.04 3.93 4.18 1u2qA1 ALA 145 H -0.05 0.40 -0.35 -0.55 8.40 7.85 1u2qA1 ALA 145 HA 0.04 0.10 0.75 -0.75 4.34 4.47 1u2qA1 ALA 145 HB3 0.00 0.01 -0.08 -0.04 1.41 1.30 1u2qA1 LEU 146 H -0.04 0.52 0.06 -0.55 8.37 8.36 1u2qA1 LEU 146 HA -0.10 -0.07 0.31 -0.75 4.35 3.74 1u2qA1 LEU 146 HB2 0.06 0.16 0.08 -0.04 1.64 1.91 1u2qA1 LEU 146 HB3 0.20 -0.05 -0.05 -0.04 1.64 1.70 1u2qA1 LEU 146 HG -0.14 0.17 -0.02 -0.04 1.64 1.61 1u2qA1 LEU 146 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1u2qA1 LEU 146 HD23 -0.25 -0.03 -0.03 -0.04 0.89 0.53 1u2qA1 PRO 147 HA 0.31 -0.01 0.40 -0.51 4.44 4.64 1u2qA1 PRO 147 HB2 0.11 0.03 0.01 -0.04 2.28 2.39 1u2qA1 PRO 147 HB3 0.10 -0.00 0.09 -0.04 2.02 2.17 1u2qA1 PRO 147 HG2 0.09 0.10 -0.00 -0.04 2.03 2.17 1u2qA1 PRO 147 HG3 0.06 0.05 0.03 -0.04 2.03 2.13 1u2qA1 PRO 147 HD2 0.05 -0.04 -0.79 -0.04 3.68 2.86 1u2qA1 PRO 147 HD3 0.09 0.18 0.04 -0.04 3.65 3.92 1u2qA1 GLY 148 H 0.15 0.50 -0.15 -0.55 8.43 8.39 1u2qA1 GLY 148 HA2 0.20 -0.04 0.45 -0.51 4.01 4.11 1u2qA1 GLY 148 HA3 0.27 0.38 0.43 -0.51 4.01 4.59 1u2qA1 LEU 149 H -0.02 0.38 -0.18 -0.55 8.37 8.01 1u2qA1 LEU 149 HA -0.66 0.03 0.44 -0.75 4.35 3.40 1u2qA1 LEU 149 HB2 -0.75 -0.03 0.06 -0.04 1.64 0.88 1u2qA1 LEU 149 HB3 -0.51 0.12 0.07 -0.04 1.64 1.28 1u2qA1 LEU 149 HG -0.79 -0.01 -0.10 -0.04 1.64 0.71 1u2qA1 LEU 149 HD13 -1.39 -0.01 -0.02 -0.04 0.93 -0.54 1u2qA1 LEU 149 HD23 -1.12 -0.02 -0.09 -0.04 0.89 -0.38 1u2qA1 HIS 150 H 0.21 0.49 -0.28 -0.55 8.41 8.29 1u2qA1 HIS 150 HA 0.28 0.00 0.44 -0.75 4.63 4.60 1u2qA1 HIS 150 HB2 0.15 0.30 0.19 -0.04 3.26 3.86 1u2qA1 HIS 150 HB3 0.12 -0.04 -0.02 -0.04 3.20 3.22 1u2qA1 HIS 150 HD2 0.19 -0.00 -0.29 -0.04 6.97 6.82 1u2qA1 HIS 150 HE1 -0.16 -0.04 -0.16 -0.04 7.75 7.35 1u2qA1 ASP 151 H 0.25 0.38 -0.16 -0.55 8.40 8.31 1u2qA1 ASP 151 HA 0.15 0.02 0.42 -0.75 4.63 4.46 1u2qA1 ASP 151 HB2 0.22 0.20 0.17 -0.04 2.71 3.26 1u2qA1 ASP 151 HB3 0.14 -0.04 0.03 -0.04 2.70 2.79 1u2qA1 TRP 152 H 0.38 0.40 -0.26 -0.55 7.97 7.95 1u2qA1 TRP 152 HA 0.09 0.02 0.36 -0.75 4.62 4.34 1u2qA1 TRP 152 HB2 0.22 0.03 0.09 -0.04 3.23 3.53 1u2qA1 TRP 152 HB3 -0.04 0.17 0.13 -0.04 3.23 3.45 1u2qA1 TRP 152 HD1 0.16 -0.00 -0.02 -0.04 7.22 7.31 1u2qA1 TRP 152 HE1 0.06 0.03 -0.03 -0.04 10.20 10.21 1u2qA1 TRP 152 HE3 -0.02 0.08 -0.26 -0.04 7.59 7.35 1u2qA1 TRP 152 HZ2 -0.00 0.11 -0.09 -0.04 7.44 7.41 1u2qA1 TRP 152 HZ3 -0.01 -0.04 -0.13 -0.04 7.13 6.91 1u2qA1 TRP 152 HH2 -0.02 -0.05 -0.16 -0.04 7.19 6.92 1u2qA1 VAL 153 H 0.40 0.44 -0.20 -0.55 8.24 8.33 1u2qA1 VAL 153 HA 0.06 -0.00 0.38 -0.75 4.13 3.81 1u2qA1 VAL 153 HB 0.24 0.09 0.15 -0.04 2.12 2.56 1u2qA1 VAL 153 HG13 0.10 -0.01 -0.17 -0.04 0.97 0.85 1u2qA1 VAL 153 HG23 0.49 0.06 -0.01 -0.04 0.95 1.46 1u2qA1 ASP 154 H 0.12 0.62 -0.11 -0.55 8.40 8.48 1u2qA1 ASP 154 HA 0.02 -0.01 0.32 -0.75 4.63 4.20 1u2qA1 ASP 154 HB2 0.06 0.13 0.15 -0.04 2.71 3.01 1u2qA1 ASP 154 HB3 0.03 -0.05 -0.01 -0.04 2.70 2.62 1u2qA1 GLU 155 H -0.06 0.48 -0.30 -0.55 8.60 8.18 1u2qA1 GLU 155 HA -0.07 0.00 0.35 -0.75 4.29 3.81 1u2qA1 GLU 155 HB2 -0.15 0.15 0.16 -0.04 2.09 2.21 1u2qA1 GLU 155 HB3 -0.22 -0.02 -0.06 -0.04 1.99 1.65 1u2qA1 GLU 155 HG2 -0.05 -0.03 0.04 -0.04 2.34 2.27 1u2qA1 GLU 155 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 1u2qA1 ARG 156 H -0.40 0.45 -0.12 -0.55 8.46 7.84 1u2qA1 ARG 156 HA -0.28 0.01 0.45 -0.75 4.34 3.77 1u2qA1 ARG 156 HB2 -0.38 0.05 0.18 -0.04 1.90 1.71 1u2qA1 ARG 156 HB3 -0.34 -0.08 0.04 -0.04 1.80 1.38 1u2qA1 ARG 156 HG2 -1.32 0.39 0.15 -0.04 1.67 0.84 1u2qA1 ARG 156 HG3 -2.02 -0.10 -0.02 -0.04 1.67 -0.50 1u2qA1 ARG 156 HD2 -0.48 -0.01 0.01 -0.04 3.22 2.70 1u2qA1 ARG 156 HD3 -1.00 -0.02 -0.01 -0.04 3.22 2.15 1u2qA1 LEU 157 H -0.12 0.68 -0.02 -0.55 8.37 8.36 1u2qA1 LEU 157 HA -0.05 -0.03 0.35 -0.75 4.35 3.86 1u2qA1 LEU 157 HB2 -0.03 0.12 0.03 -0.04 1.64 1.72 1u2qA1 LEU 157 HB3 -0.02 -0.08 0.10 -0.04 1.64 1.60 1u2qA1 LEU 157 HG -0.03 0.13 0.02 -0.04 1.64 1.73 1u2qA1 LEU 157 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.77 1u2qA1 LEU 157 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.83 1u2qA1 ALA 158 H -0.08 0.31 -1.15 -0.55 8.40 6.93 1u2qA1 ALA 158 HA -0.03 0.09 0.66 -0.75 4.34 4.31 1u2qA1 ALA 158 HB3 -0.04 0.01 0.04 -0.04 1.41 1.39