============================================================================= 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. TYR 2 0.840 -10.313 12.379 -9.805 -99.200 -91.000 HIS 6 0.900 -5.516 12.054 -3.004 -99.200 -91.000 HIS 8 0.900 -6.547 16.227 1.984 -99.200 -91.000 TRP 11 1.040 -14.382 10.940 9.914 -99.200 -91.000 TRP6 11 1.020 -16.126 11.088 8.332 -99.200 -91.000 PHE 29 1.000 2.778 5.289 5.870 -99.200 -91.000 HIS 31 0.900 4.522 16.159 -1.912 -99.200 -91.000 TRP 33 1.040 8.262 17.909 -6.171 -99.200 -91.000 TRP6 33 1.020 6.924 19.691 -6.946 -99.200 -91.000 TYR 45 0.840 -3.206 6.468 -12.065 -99.200 -91.000 PHE 54 1.000 -9.469 -10.328 -7.491 -99.200 -91.000 TYR 58 0.840 -7.993 3.577 -0.604 -99.200 -91.000 PHE 68 1.000 0.508 7.478 9.900 -99.200 -91.000 TYR 72 0.840 14.363 9.173 14.922 -99.200 -91.000 TYR 75 0.840 17.375 10.359 8.020 -99.200 -91.000 PHE 82 1.000 0.693 -4.968 -1.159 -99.200 -91.000 PHE 83 1.000 -0.826 -0.992 6.131 -99.200 -91.000 PHE 84 1.000 -6.672 -10.231 5.443 -99.200 -91.000 HIS 88 0.900 -2.800 -8.845 11.700 -99.200 -91.000 TRP 103 1.040 16.027 4.651 -7.080 -99.200 -91.000 TRP6 103 1.020 16.626 4.175 -9.312 -99.200 -91.000 TYR 119 0.840 -6.630 -13.085 -4.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pqnA13 SER 2 HA 0.06 -0.01 0.13 -0.75 4.49 3.91 1pqnA13 SER 2 HB2 -0.13 -0.04 -0.10 -0.04 3.95 3.64 1pqnA13 SER 2 HB3 0.06 -0.05 0.03 -0.04 3.93 3.93 1pqnA13 TYR 3 H 0.25 0.13 -0.04 -0.55 8.29 8.08 1pqnA13 TYR 3 HA 0.06 0.07 0.53 -0.75 4.56 4.47 1pqnA13 TYR 3 HB2 0.03 0.12 -0.28 -0.04 3.06 2.89 1pqnA13 TYR 3 HB3 0.03 -0.03 0.08 -0.04 2.98 3.02 1pqnA13 TYR 3 HD2 0.01 0.03 -0.22 -0.04 7.15 6.92 1pqnA13 TYR 3 HE2 0.01 -0.00 -0.05 -0.04 6.85 6.76 1pqnA13 MET 4 H -0.07 0.18 -0.10 -0.55 8.47 7.92 1pqnA13 MET 4 HA 0.02 0.13 0.45 -0.75 4.52 4.36 1pqnA13 MET 4 HB2 -0.27 -0.12 -0.16 -0.04 2.15 1.56 1pqnA13 MET 4 HB3 -0.39 0.01 -0.02 -0.04 2.03 1.59 1pqnA13 MET 4 HG2 0.02 0.06 0.26 -0.04 2.63 2.92 1pqnA13 MET 4 HG3 0.07 0.03 -0.04 -0.04 2.56 2.58 1pqnA13 MET 4 HE3 0.04 -0.00 0.01 -0.04 2.10 2.11 1pqnA13 LEU 5 H -0.48 0.07 0.03 -0.55 8.37 7.44 1pqnA13 LEU 5 HA -0.27 0.12 0.33 -0.75 4.35 3.78 1pqnA13 LEU 5 HB2 0.06 -0.04 0.10 -0.04 1.64 1.71 1pqnA13 LEU 5 HB3 -0.06 -0.00 -0.06 -0.04 1.64 1.48 1pqnA13 LEU 5 HG 0.03 -0.02 -0.03 -0.04 1.64 1.58 1pqnA13 LEU 5 HD13 -0.17 0.01 -0.09 -0.04 0.93 0.63 1pqnA13 LEU 5 HD23 -0.85 -0.02 -0.09 -0.04 0.89 -0.11 1pqnA13 PRO 6 HA -0.21 0.01 0.52 -0.51 4.44 4.25 1pqnA13 PRO 6 HB2 0.37 0.06 0.05 -0.04 2.28 2.71 1pqnA13 PRO 6 HB3 0.06 0.03 0.15 -0.04 2.02 2.21 1pqnA13 PRO 6 HG2 -0.40 0.15 0.22 -0.04 2.03 1.96 1pqnA13 PRO 6 HG3 -0.08 0.04 0.13 -0.04 2.03 2.08 1pqnA13 PRO 6 HD2 -0.26 -0.04 0.20 -0.04 3.68 3.54 1pqnA13 PRO 6 HD3 -0.17 0.31 0.26 -0.04 3.65 4.01 1pqnA13 HIS 7 H -0.32 0.12 0.21 -0.55 8.41 7.88 1pqnA13 HIS 7 HA 0.08 0.07 0.96 -0.75 4.63 4.98 1pqnA13 HIS 7 HB2 0.02 -0.06 0.09 -0.04 3.26 3.28 1pqnA13 HIS 7 HB3 0.02 -0.07 -0.01 -0.04 3.20 3.10 1pqnA13 HIS 7 HD2 0.02 -0.05 -0.01 -0.04 6.97 6.88 1pqnA13 HIS 7 HE1 0.05 -0.02 -0.02 -0.04 7.75 7.72 1pqnA13 LEU 8 H 0.09 0.32 0.21 -0.55 8.37 8.45 1pqnA13 LEU 8 HA 0.06 0.18 0.75 -0.75 4.35 4.58 1pqnA13 LEU 8 HB2 -0.05 0.10 0.20 -0.04 1.64 1.85 1pqnA13 LEU 8 HB3 -0.03 -0.14 0.06 -0.04 1.64 1.48 1pqnA13 LEU 8 HG -0.05 -0.09 -0.14 -0.04 1.64 1.31 1pqnA13 LEU 8 HD13 -0.05 0.10 -0.27 -0.04 0.93 0.66 1pqnA13 LEU 8 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 1pqnA13 HIS 9 H 0.06 0.09 0.05 -0.55 8.41 8.07 1pqnA13 HIS 9 HA -0.05 0.11 0.52 -0.75 4.63 4.46 1pqnA13 HIS 9 HB2 -0.01 0.11 -0.38 -0.04 3.26 2.94 1pqnA13 HIS 9 HB3 0.02 -0.12 0.08 -0.04 3.20 3.13 1pqnA13 HIS 9 HD2 -0.01 -0.04 -0.11 -0.04 6.97 6.77 1pqnA13 HIS 9 HE1 -0.05 0.00 0.01 -0.04 7.75 7.67 1pqnA13 ASN 10 H 0.18 0.13 0.20 -0.55 8.53 8.49 1pqnA13 ASN 10 HA 0.10 0.33 0.99 -0.75 4.76 5.43 1pqnA13 ASN 10 HB2 0.14 0.11 0.05 -0.04 2.88 3.13 1pqnA13 ASN 10 HB3 0.17 -0.16 0.08 -0.04 2.79 2.83 1pqnA13 ASN 10 HD21 0.04 0.04 0.02 -0.04 7.03 7.09 1pqnA13 ASN 10 HD22 0.03 0.07 0.05 -0.04 7.74 7.84 1pqnA13 GLY 11 H 0.12 0.27 0.19 -0.55 8.43 8.46 1pqnA13 GLY 11 HA2 0.12 0.08 0.42 -0.51 4.01 4.11 1pqnA13 GLY 11 HA3 0.13 0.15 0.35 -0.51 4.01 4.14 1pqnA13 TRP 12 H 0.29 0.06 -0.31 -0.55 7.97 7.46 1pqnA13 TRP 12 HA 0.00 0.13 0.38 -0.75 4.62 4.38 1pqnA13 TRP 12 HB2 0.01 -0.03 0.09 -0.04 3.23 3.25 1pqnA13 TRP 12 HB3 -0.00 0.04 -0.03 -0.04 3.23 3.20 1pqnA13 TRP 12 HD1 0.00 -0.03 0.00 -0.04 7.22 7.15 1pqnA13 TRP 12 HE1 -0.00 0.03 -0.01 -0.04 10.20 10.18 1pqnA13 TRP 12 HE3 -0.01 -0.03 -0.08 -0.04 7.59 7.42 1pqnA13 TRP 12 HZ2 -0.00 0.02 -0.01 -0.04 7.44 7.40 1pqnA13 TRP 12 HZ3 -0.01 0.02 -0.04 -0.04 7.13 7.07 1pqnA13 TRP 12 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.15 1pqnA13 GLN 13 H 0.20 0.09 -0.18 -0.55 8.47 8.03 1pqnA13 GLN 13 HA -0.09 0.18 0.54 -0.75 4.36 4.24 1pqnA13 GLN 13 HB2 0.08 -0.14 0.15 -0.04 2.15 2.20 1pqnA13 GLN 13 HB3 -0.03 0.12 0.01 -0.04 2.02 2.08 1pqnA13 GLN 13 HG2 0.04 0.09 -0.00 -0.04 2.40 2.48 1pqnA13 GLN 13 HG3 0.20 -0.09 -0.02 -0.04 2.39 2.44 1pqnA13 GLN 13 HE21 0.05 0.03 -0.01 -0.04 6.97 6.99 1pqnA13 GLN 13 HE22 0.08 0.04 -0.01 -0.04 7.69 7.75 1pqnA13 VAL 14 H 0.04 0.31 -0.13 -0.55 8.24 7.92 1pqnA13 VAL 14 HA -0.05 0.12 0.39 -0.75 4.13 3.84 1pqnA13 VAL 14 HB 0.07 -0.05 0.13 -0.04 2.12 2.24 1pqnA13 VAL 14 HG13 0.05 0.01 -0.13 -0.04 0.97 0.86 1pqnA13 VAL 14 HG23 0.02 -0.05 -0.18 -0.04 0.95 0.70 1pqnA13 ASP 15 H 0.02 0.62 0.06 -0.55 8.40 8.55 1pqnA13 ASP 15 HA -0.02 0.05 0.37 -0.75 4.63 4.28 1pqnA13 ASP 15 HB2 0.02 -0.05 0.12 -0.04 2.71 2.76 1pqnA13 ASP 15 HB3 -0.03 0.06 0.07 -0.04 2.70 2.76 1pqnA13 GLN 16 H -0.13 0.25 -0.41 -0.55 8.47 7.63 1pqnA13 GLN 16 HA -0.16 0.05 0.39 -0.75 4.36 3.89 1pqnA13 GLN 16 HB2 -0.28 0.10 0.19 -0.04 2.15 2.12 1pqnA13 GLN 16 HB3 -0.27 -0.02 -0.03 -0.04 2.02 1.66 1pqnA13 GLN 16 HG2 -0.35 -0.04 0.01 -0.04 2.40 1.97 1pqnA13 GLN 16 HG3 -0.49 0.05 0.12 -0.04 2.39 2.04 1pqnA13 GLN 16 HE21 -1.88 -0.07 -0.07 -0.04 6.97 4.92 1pqnA13 GLN 16 HE22 -0.98 0.19 -0.15 -0.04 7.69 6.71 1pqnA13 ALA 17 H -0.14 0.34 -0.44 -0.55 8.40 7.61 1pqnA13 ALA 17 HA -0.20 0.03 0.35 -0.75 4.34 3.76 1pqnA13 ALA 17 HB3 -0.28 0.03 0.09 -0.04 1.41 1.20 1pqnA13 ILE 18 H -0.06 0.36 -0.39 -0.55 8.25 7.62 1pqnA13 ILE 18 HA 0.04 0.01 0.30 -0.75 4.18 3.78 1pqnA13 ILE 18 HB -0.05 0.16 0.06 -0.04 1.89 2.02 1pqnA13 ILE 18 HG12 -0.09 -0.09 -0.07 -0.04 1.49 1.20 1pqnA13 ILE 18 HG13 -0.02 0.14 0.03 -0.04 1.21 1.31 1pqnA13 ILE 18 HG23 -0.07 -0.02 -0.15 -0.04 0.93 0.64 1pqnA13 ILE 18 HD13 -0.03 -0.01 -0.07 -0.04 0.88 0.73 1pqnA13 LEU 19 H -0.06 0.31 -0.27 -0.55 8.37 7.81 1pqnA13 LEU 19 HA -0.03 0.08 0.58 -0.75 4.35 4.22 1pqnA13 LEU 19 HB2 -0.07 0.06 0.07 -0.04 1.64 1.67 1pqnA13 LEU 19 HB3 -0.05 -0.02 0.13 -0.04 1.64 1.66 1pqnA13 LEU 19 HG -0.05 -0.03 -0.00 -0.04 1.64 1.52 1pqnA13 LEU 19 HD13 -0.05 -0.00 -0.04 -0.04 0.93 0.80 1pqnA13 LEU 19 HD23 -0.06 0.02 -0.10 -0.04 0.89 0.71 1pqnA13 SER 20 H -0.02 0.29 -0.86 -0.55 8.46 7.31 1pqnA13 SER 20 HA -0.02 0.09 0.57 -0.75 4.49 4.38 1pqnA13 SER 20 HB2 -0.08 0.15 0.09 -0.04 3.95 4.07 1pqnA13 SER 20 HB3 0.01 0.02 0.10 -0.04 3.93 4.01 1pqnA13 GLU 21 H 0.03 0.14 -0.74 -0.55 8.60 7.49 1pqnA13 GLU 21 HA 0.10 0.10 0.46 -0.75 4.29 4.20 1pqnA13 GLU 21 HB2 0.16 0.01 -0.01 -0.04 2.09 2.21 1pqnA13 GLU 21 HB3 0.13 0.05 -0.01 -0.04 1.99 2.11 1pqnA13 GLU 21 HG2 0.03 0.10 0.06 -0.04 2.34 2.49 1pqnA13 GLU 21 HG3 0.04 0.04 0.04 -0.04 2.34 2.42 1pqnA13 GLU 22 H 0.05 0.56 0.12 -0.55 8.60 8.79 1pqnA13 GLU 22 HA 0.04 0.16 0.70 -0.75 4.29 4.44 1pqnA13 GLU 22 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 1pqnA13 GLU 22 HB3 0.01 -0.04 0.14 -0.04 1.99 2.06 1pqnA13 GLU 22 HG2 0.02 0.09 -0.32 -0.04 2.34 2.08 1pqnA13 GLU 22 HG3 0.00 -0.04 -0.03 -0.04 2.34 2.23 1pqnA13 ASP 23 H 0.08 -0.01 -0.50 -0.55 8.40 7.42 1pqnA13 ASP 23 HA 0.01 0.15 0.84 -0.75 4.63 4.88 1pqnA13 ASP 23 HB2 0.04 -0.05 -0.04 -0.04 2.71 2.62 1pqnA13 ASP 23 HB3 -0.02 -0.03 -0.17 -0.04 2.70 2.44 1pqnA13 ARG 24 H 0.13 -0.01 0.03 -0.55 8.46 8.06 1pqnA13 ARG 24 HA 0.20 -0.02 0.42 -0.75 4.34 4.19 1pqnA13 ARG 24 HB2 0.17 0.11 -0.36 -0.04 1.90 1.78 1pqnA13 ARG 24 HB3 0.19 -0.17 -0.03 -0.04 1.80 1.74 1pqnA13 ARG 24 HG2 0.33 0.03 0.01 -0.04 1.67 2.00 1pqnA13 ARG 24 HG3 0.21 -0.04 0.22 -0.04 1.67 2.02 1pqnA13 ARG 24 HD2 0.06 -0.10 0.02 -0.04 3.22 3.15 1pqnA13 ARG 24 HD3 0.39 -0.06 0.01 -0.04 3.22 3.52 1pqnA13 VAL 25 H 0.16 0.24 0.05 -0.55 8.24 8.15 1pqnA13 VAL 25 HA 0.31 0.28 1.02 -0.75 4.13 4.99 1pqnA13 VAL 25 HB 0.22 -0.09 0.10 -0.04 2.12 2.30 1pqnA13 VAL 25 HG13 0.07 0.04 -0.09 -0.04 0.97 0.95 1pqnA13 VAL 25 HG23 0.18 -0.01 -0.11 -0.04 0.95 0.97 1pqnA13 VAL 26 H 0.20 0.39 0.33 -0.55 8.24 8.61 1pqnA13 VAL 26 HA 0.03 -0.06 0.68 -0.75 4.13 4.03 1pqnA13 VAL 26 HB 0.22 -0.12 -0.03 -0.04 2.12 2.16 1pqnA13 VAL 26 HG13 0.19 0.02 0.08 -0.04 0.97 1.22 1pqnA13 VAL 26 HG23 0.18 0.05 -0.29 -0.04 0.95 0.84 1pqnA13 VAL 27 H -0.13 0.45 0.01 -0.55 8.24 8.02 1pqnA13 VAL 27 HA -0.56 0.24 1.13 -0.75 4.13 4.18 1pqnA13 VAL 27 HB -0.41 -0.13 0.02 -0.04 2.12 1.56 1pqnA13 VAL 27 HG13 -0.57 0.04 -0.10 -0.04 0.97 0.30 1pqnA13 VAL 27 HG23 -1.28 0.03 -0.24 -0.04 0.95 -0.58 1pqnA13 ILE 28 H -0.42 0.73 0.35 -0.55 8.25 8.36 1pqnA13 ILE 28 HA -0.12 0.35 0.92 -0.75 4.18 4.57 1pqnA13 ILE 28 HB -0.03 -0.06 -0.05 -0.04 1.89 1.72 1pqnA13 ILE 28 HG12 0.11 -0.16 -0.71 -0.04 1.49 0.69 1pqnA13 ILE 28 HG13 0.51 -0.04 -0.22 -0.04 1.21 1.43 1pqnA13 ILE 28 HG23 -0.29 0.03 -0.13 -0.04 0.93 0.50 1pqnA13 ILE 28 HD13 0.14 0.07 -0.02 -0.04 0.88 1.03 1pqnA13 ARG 29 H -0.17 0.42 0.23 -0.55 8.46 8.39 1pqnA13 ARG 29 HA -0.07 0.19 1.09 -0.75 4.34 4.80 1pqnA13 ARG 29 HB2 -0.06 -0.03 -0.07 -0.04 1.90 1.69 1pqnA13 ARG 29 HB3 -0.06 -0.09 0.09 -0.04 1.80 1.70 1pqnA13 ARG 29 HG2 0.02 0.07 -0.32 -0.04 1.67 1.40 1pqnA13 ARG 29 HG3 0.02 0.02 -0.11 -0.04 1.67 1.56 1pqnA13 ARG 29 HD2 0.02 -0.03 -0.17 -0.04 3.22 2.99 1pqnA13 ARG 29 HD3 -0.01 -0.03 -0.11 -0.04 3.22 3.03 1pqnA13 PHE 30 H 0.14 0.50 0.28 -0.55 8.34 8.70 1pqnA13 PHE 30 HA -0.00 0.16 0.97 -0.75 4.62 4.99 1pqnA13 PHE 30 HB2 0.07 0.04 0.14 -0.04 3.15 3.36 1pqnA13 PHE 30 HB3 0.06 0.01 -0.03 -0.04 3.06 3.06 1pqnA13 PHE 30 HD2 0.01 0.01 -0.12 -0.04 7.28 7.13 1pqnA13 PHE 30 HE2 -0.37 0.00 -0.15 -0.04 7.38 6.82 1pqnA13 PHE 30 HZ 0.25 -0.01 -0.14 -0.04 7.32 7.39 1pqnA13 GLY 31 H 0.11 0.51 0.31 -0.55 8.43 8.81 1pqnA13 GLY 31 HA2 0.14 0.03 0.42 -0.51 4.01 4.09 1pqnA13 GLY 31 HA3 0.13 0.18 0.71 -0.51 4.01 4.51 1pqnA13 HIS 32 H 0.19 0.25 0.25 -0.55 8.41 8.55 1pqnA13 HIS 32 HA 0.05 0.15 0.91 -0.75 4.63 4.99 1pqnA13 HIS 32 HB2 0.05 -0.01 0.14 -0.04 3.26 3.41 1pqnA13 HIS 32 HB3 0.11 0.03 0.14 -0.04 3.20 3.45 1pqnA13 HIS 32 HD2 0.05 0.01 0.18 -0.04 6.97 7.17 1pqnA13 HIS 32 HE1 0.07 0.11 0.01 -0.04 7.75 7.89 1pqnA13 ASP 33 H 0.04 0.18 0.17 -0.55 8.40 8.24 1pqnA13 ASP 33 HA -0.04 0.07 0.30 -0.75 4.63 4.22 1pqnA13 ASP 33 HB2 -0.08 0.09 -0.01 -0.04 2.71 2.68 1pqnA13 ASP 33 HB3 0.01 0.02 0.07 -0.04 2.70 2.76 1pqnA13 TRP 34 H -0.73 -0.04 -0.29 -0.55 7.97 6.35 1pqnA13 TRP 34 HA -0.19 0.11 0.33 -0.75 4.62 4.11 1pqnA13 TRP 34 HB2 -0.46 -0.05 0.07 -0.04 3.23 2.75 1pqnA13 TRP 34 HB3 -0.05 -0.01 -0.05 -0.04 3.23 3.07 1pqnA13 TRP 34 HD1 -0.01 -0.01 -0.13 -0.04 7.22 7.03 1pqnA13 TRP 34 HE1 -0.00 0.01 -0.00 -0.04 10.20 10.16 1pqnA13 TRP 34 HE3 -0.04 -0.05 -0.00 -0.04 7.59 7.46 1pqnA13 TRP 34 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 1pqnA13 TRP 34 HZ3 0.02 0.01 -0.01 -0.04 7.13 7.11 1pqnA13 TRP 34 HH2 0.01 0.01 -0.00 -0.04 7.19 7.16 1pqnA13 ASP 35 H 0.08 0.18 -0.47 -0.55 8.40 7.65 1pqnA13 ASP 35 HA 0.13 0.09 0.40 -0.75 4.63 4.50 1pqnA13 ASP 35 HB2 0.07 0.20 0.13 -0.04 2.71 3.07 1pqnA13 ASP 35 HB3 0.06 -0.12 0.06 -0.04 2.70 2.66 1pqnA13 PRO 36 HA -0.12 0.17 0.49 -0.51 4.44 4.46 1pqnA13 PRO 36 HB2 -0.22 0.07 0.04 -0.04 2.28 2.13 1pqnA13 PRO 36 HB3 -0.10 0.08 0.15 -0.04 2.02 2.12 1pqnA13 PRO 36 HG2 -0.06 -0.05 0.19 -0.04 2.03 2.08 1pqnA13 PRO 36 HG3 -0.00 0.10 0.14 -0.04 2.03 2.23 1pqnA13 PRO 36 HD2 0.05 0.09 0.27 -0.04 3.68 4.04 1pqnA13 PRO 36 HD3 0.06 0.22 0.24 -0.04 3.65 4.12 1pqnA13 THR 37 H -0.07 0.21 0.01 -0.55 8.28 7.88 1pqnA13 THR 37 HA -0.17 0.24 0.31 -0.75 4.39 4.01 1pqnA13 THR 37 HB 0.01 -0.04 -0.07 -0.04 4.32 4.18 1pqnA13 THR 37 HG23 0.03 -0.12 -0.52 -0.04 1.22 0.57 1pqnA13 CYS 38 H -0.03 0.15 -0.69 -0.55 8.50 7.37 1pqnA13 CYS 38 HA -0.02 -0.05 0.39 -0.75 4.58 4.15 1pqnA13 CYS 38 HB2 -0.03 0.40 -0.02 -0.04 2.97 3.29 1pqnA13 CYS 38 HB3 -0.01 -0.08 -0.08 -0.04 2.97 2.76 1pqnA13 MET 39 H -0.09 0.34 -0.25 -0.55 8.47 7.92 1pqnA13 MET 39 HA -0.11 0.05 0.43 -0.75 4.52 4.14 1pqnA13 MET 39 HB2 -0.14 0.11 0.20 -0.04 2.15 2.27 1pqnA13 MET 39 HB3 -0.15 -0.06 0.04 -0.04 2.03 1.82 1pqnA13 MET 39 HG2 -0.18 -0.05 0.02 -0.04 2.63 2.38 1pqnA13 MET 39 HG3 -0.15 0.39 0.07 -0.04 2.56 2.82 1pqnA13 MET 39 HE3 -0.24 -0.02 -0.00 -0.04 2.10 1.79 1pqnA13 LYS 40 H -0.12 0.41 -0.23 -0.55 8.42 7.93 1pqnA13 LYS 40 HA -0.09 0.13 0.58 -0.75 4.32 4.19 1pqnA13 LYS 40 HB2 -0.18 0.12 0.07 -0.04 1.87 1.84 1pqnA13 LYS 40 HB3 -0.12 -0.00 -0.03 -0.04 1.79 1.59 1pqnA13 LYS 40 HG2 -0.08 -0.17 -0.09 -0.04 1.46 1.07 1pqnA13 LYS 40 HG3 -0.11 0.01 0.01 -0.04 1.46 1.34 1pqnA13 LYS 40 HD2 -0.23 0.01 0.01 -0.04 1.69 1.43 1pqnA13 LYS 40 HD3 -0.25 0.28 0.06 -0.04 1.68 1.73 1pqnA13 LYS 40 HE2 -0.07 -0.12 0.04 -0.04 2.99 2.80 1pqnA13 LYS 40 HE3 -0.08 -0.02 0.01 -0.04 2.99 2.85 1pqnA13 MET 41 H -0.06 0.66 -0.05 -0.55 8.47 8.47 1pqnA13 MET 41 HA -0.01 -0.09 0.33 -0.75 4.52 4.00 1pqnA13 MET 41 HB2 -0.01 0.17 0.09 -0.04 2.15 2.36 1pqnA13 MET 41 HB3 -0.01 -0.05 0.12 -0.04 2.03 2.05 1pqnA13 MET 41 HG2 0.02 -0.11 -0.04 -0.04 2.63 2.46 1pqnA13 MET 41 HG3 0.02 0.01 -0.10 -0.04 2.56 2.45 1pqnA13 MET 41 HE3 0.01 -0.03 -0.15 -0.04 2.10 1.88 1pqnA13 ASP 42 H -0.02 0.41 -0.05 -0.55 8.40 8.20 1pqnA13 ASP 42 HA 0.04 -0.04 0.30 -0.75 4.63 4.18 1pqnA13 ASP 42 HB2 -0.00 0.14 0.14 -0.04 2.71 2.94 1pqnA13 ASP 42 HB3 -0.02 0.10 -0.05 -0.04 2.70 2.69 1pqnA13 GLU 43 H -0.04 0.24 -0.76 -0.55 8.60 7.49 1pqnA13 GLU 43 HA -0.12 0.01 0.30 -0.75 4.29 3.73 1pqnA13 GLU 43 HB2 -0.07 0.14 0.14 -0.04 2.09 2.25 1pqnA13 GLU 43 HB3 -0.06 -0.09 -0.03 -0.04 1.99 1.77 1pqnA13 GLU 43 HG2 -0.15 -0.10 0.06 -0.04 2.34 2.11 1pqnA13 GLU 43 HG3 -0.14 0.07 0.12 -0.04 2.34 2.34 1pqnA13 VAL 44 H 0.01 0.52 -0.48 -0.55 8.24 7.74 1pqnA13 VAL 44 HA 0.02 0.04 0.42 -0.75 4.13 3.86 1pqnA13 VAL 44 HB 0.02 0.08 -0.00 -0.04 2.12 2.17 1pqnA13 VAL 44 HG13 0.02 -0.05 -0.26 -0.04 0.97 0.63 1pqnA13 VAL 44 HG23 -0.00 -0.06 0.04 -0.04 0.95 0.88 1pqnA13 LEU 45 H 0.05 0.36 -0.13 -0.55 8.37 8.10 1pqnA13 LEU 45 HA 0.00 0.08 0.14 -0.75 4.35 3.82 1pqnA13 LEU 45 HB2 0.07 0.22 0.13 -0.04 1.64 2.02 1pqnA13 LEU 45 HB3 -0.07 -0.02 -0.11 -0.04 1.64 1.39 1pqnA13 LEU 45 HG -0.00 -0.02 -0.07 -0.04 1.64 1.50 1pqnA13 LEU 45 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1pqnA13 LEU 45 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.71 1pqnA13 TYR 46 H 0.32 0.47 -0.29 -0.55 8.29 8.24 1pqnA13 TYR 46 HA -0.03 -0.02 0.34 -0.75 4.56 4.09 1pqnA13 TYR 46 HB2 -0.03 0.19 0.06 -0.04 3.06 3.23 1pqnA13 TYR 46 HB3 -0.03 0.01 -0.03 -0.04 2.98 2.89 1pqnA13 TYR 46 HD2 -0.04 0.16 -0.01 -0.04 7.15 7.23 1pqnA13 TYR 46 HE2 -0.04 -0.02 -0.10 -0.04 6.85 6.64 1pqnA13 SER 47 H 0.10 0.33 -0.42 -0.55 8.46 7.93 1pqnA13 SER 47 HA 0.04 0.09 0.67 -0.75 4.49 4.53 1pqnA13 SER 47 HB2 0.03 0.09 0.16 -0.04 3.95 4.19 1pqnA13 SER 47 HB3 0.02 -0.07 0.19 -0.04 3.93 4.03 1pqnA13 ILE 48 H 0.02 0.46 -0.64 -0.55 8.25 7.54 1pqnA13 ILE 48 HA 0.01 0.02 0.50 -0.75 4.18 3.95 1pqnA13 ILE 48 HB 0.02 0.09 -0.18 -0.04 1.89 1.77 1pqnA13 ILE 48 HG12 0.02 -0.02 0.10 -0.04 1.49 1.55 1pqnA13 ILE 48 HG13 0.02 -0.08 0.10 -0.04 1.21 1.21 1pqnA13 ILE 48 HG23 0.02 -0.06 -0.23 -0.04 0.93 0.62 1pqnA13 ILE 48 HD13 0.02 0.03 0.12 -0.04 0.88 1.00 1pqnA13 ALA 49 H -0.02 0.07 0.11 -0.55 8.40 8.01 1pqnA13 ALA 49 HA -0.04 0.15 0.95 -0.75 4.34 4.64 1pqnA13 ALA 49 HB3 -0.12 -0.00 -0.04 -0.04 1.41 1.20 1pqnA13 GLU 50 H -0.04 0.15 0.16 -0.55 8.60 8.32 1pqnA13 GLU 50 HA -0.06 0.11 0.35 -0.75 4.29 3.94 1pqnA13 GLU 50 HB2 -0.03 0.05 0.16 -0.04 2.09 2.23 1pqnA13 GLU 50 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.96 1pqnA13 GLU 50 HG2 -0.03 0.03 0.02 -0.04 2.34 2.32 1pqnA13 GLU 50 HG3 -0.04 0.02 0.06 -0.04 2.34 2.35 1pqnA13 LYS 51 H 0.00 -0.02 -0.56 -0.55 8.42 7.28 1pqnA13 LYS 51 HA 0.04 0.14 0.44 -0.75 4.32 4.18 1pqnA13 LYS 51 HB2 0.03 -0.07 -0.04 -0.04 1.87 1.76 1pqnA13 LYS 51 HB3 0.06 0.07 -0.08 -0.04 1.79 1.80 1pqnA13 LYS 51 HG2 0.03 0.05 -0.02 -0.04 1.46 1.48 1pqnA13 LYS 51 HG3 0.02 -0.07 -0.06 -0.04 1.46 1.31 1pqnA13 LYS 51 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 1pqnA13 LYS 51 HD3 0.02 0.02 -0.02 -0.04 1.68 1.67 1pqnA13 LYS 51 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1pqnA13 LYS 51 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1pqnA13 VAL 52 H 0.04 0.08 -0.16 -0.55 8.24 7.64 1pqnA13 VAL 52 HA 0.28 0.10 0.37 -0.75 4.13 4.13 1pqnA13 VAL 52 HB 0.08 -0.11 0.04 -0.04 2.12 2.09 1pqnA13 VAL 52 HG13 0.06 -0.00 -0.06 -0.04 0.97 0.92 1pqnA13 VAL 52 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.90 1pqnA13 LYS 53 H -0.02 0.47 -0.46 -0.55 8.42 7.86 1pqnA13 LYS 53 HA -0.08 0.08 0.34 -0.75 4.32 3.90 1pqnA13 LYS 53 HB2 -0.07 0.23 0.05 -0.04 1.87 2.03 1pqnA13 LYS 53 HB3 -0.09 -0.01 -0.04 -0.04 1.79 1.61 1pqnA13 LYS 53 HG2 -0.11 0.01 -0.01 -0.04 1.46 1.31 1pqnA13 LYS 53 HG3 -0.09 -0.01 -0.39 -0.04 1.46 0.93 1pqnA13 LYS 53 HD2 -0.07 0.03 0.01 -0.04 1.69 1.62 1pqnA13 LYS 53 HD3 -0.08 0.03 -0.02 -0.04 1.68 1.56 1pqnA13 LYS 53 HE2 -0.11 -0.15 -0.25 -0.04 2.99 2.43 1pqnA13 LYS 53 HE3 -0.09 0.00 -0.02 -0.04 2.99 2.84 1pqnA13 ASN 54 H -0.17 0.26 -0.72 -0.55 8.53 7.35 1pqnA13 ASN 54 HA -0.31 0.15 0.69 -0.75 4.76 4.53 1pqnA13 ASN 54 HB2 -0.52 0.10 0.10 -0.04 2.88 2.52 1pqnA13 ASN 54 HB3 -0.81 -0.03 0.22 -0.04 2.79 2.13 1pqnA13 ASN 54 HD21 -0.23 -0.02 0.05 -0.04 7.03 6.79 1pqnA13 ASN 54 HD22 -0.14 -0.04 0.02 -0.04 7.74 7.54 1pqnA13 PHE 55 H -0.11 0.48 -0.55 -0.55 8.34 7.61 1pqnA13 PHE 55 HA -0.12 0.17 0.48 -0.75 4.62 4.39 1pqnA13 PHE 55 HB2 -0.20 -0.13 0.10 -0.04 3.15 2.88 1pqnA13 PHE 55 HB3 -0.38 -0.07 -0.00 -0.04 3.06 2.57 1pqnA13 PHE 55 HD2 -0.29 -0.05 -0.00 -0.04 7.28 6.90 1pqnA13 PHE 55 HE2 -0.15 -0.04 -0.01 -0.04 7.38 7.15 1pqnA13 PHE 55 HZ -0.11 -0.07 -0.00 -0.04 7.32 7.09 1pqnA13 ALA 56 H 0.13 0.36 0.20 -0.55 8.40 8.54 1pqnA13 ALA 56 HA 0.09 0.23 0.81 -0.75 4.34 4.71 1pqnA13 ALA 56 HB3 0.08 -0.04 -0.11 -0.04 1.41 1.30 1pqnA13 VAL 57 H -0.01 0.18 -0.01 -0.55 8.24 7.86 1pqnA13 VAL 57 HA -0.19 0.09 0.73 -0.75 4.13 4.01 1pqnA13 VAL 57 HB -0.03 0.10 -0.13 -0.04 2.12 2.02 1pqnA13 VAL 57 HG13 0.15 0.02 0.15 -0.04 0.97 1.25 1pqnA13 VAL 57 HG23 -0.31 0.05 -0.03 -0.04 0.95 0.61 1pqnA13 ILE 58 H -0.28 0.10 0.05 -0.55 8.25 7.57 1pqnA13 ILE 58 HA -0.24 0.06 0.70 -0.75 4.18 3.94 1pqnA13 ILE 58 HB -0.24 -0.04 0.02 -0.04 1.89 1.59 1pqnA13 ILE 58 HG12 -0.16 -0.00 -0.21 -0.04 1.49 1.08 1pqnA13 ILE 58 HG13 -0.24 0.00 -0.28 -0.04 1.21 0.66 1pqnA13 ILE 58 HG23 -0.24 -0.00 -0.10 -0.04 0.93 0.55 1pqnA13 ILE 58 HD13 -0.18 -0.01 -0.15 -0.04 0.88 0.49 1pqnA13 TYR 59 H -0.11 0.19 0.09 -0.55 8.29 7.91 1pqnA13 TYR 59 HA -0.06 0.38 0.69 -0.75 4.56 4.82 1pqnA13 TYR 59 HB2 -0.05 -0.02 0.03 -0.04 3.06 2.98 1pqnA13 TYR 59 HB3 -0.03 -0.05 -0.08 -0.04 2.98 2.78 1pqnA13 TYR 59 HD2 -0.02 0.03 -0.16 -0.04 7.15 6.96 1pqnA13 TYR 59 HE2 -0.02 -0.04 -0.02 -0.04 6.85 6.73 1pqnA13 LEU 60 H 0.06 0.40 0.17 -0.55 8.37 8.46 1pqnA13 LEU 60 HA -0.04 -0.03 0.60 -0.75 4.35 4.12 1pqnA13 LEU 60 HB2 0.11 0.02 0.04 -0.04 1.64 1.77 1pqnA13 LEU 60 HB3 0.05 0.02 0.01 -0.04 1.64 1.67 1pqnA13 LEU 60 HG 0.03 0.03 -0.06 -0.04 1.64 1.60 1pqnA13 LEU 60 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.78 1pqnA13 LEU 60 HD23 -0.02 0.02 -0.16 -0.04 0.89 0.68 1pqnA13 VAL 61 H -0.08 0.31 0.30 -0.55 8.24 8.23 1pqnA13 VAL 61 HA -0.09 0.01 0.87 -0.75 4.13 4.18 1pqnA13 VAL 61 HB -0.44 0.12 0.15 -0.04 2.12 1.91 1pqnA13 VAL 61 HG13 -0.26 -0.02 -0.12 -0.04 0.97 0.53 1pqnA13 VAL 61 HG23 -0.29 0.03 -0.22 -0.04 0.95 0.43 1pqnA13 ASP 62 H -0.08 0.18 0.08 -0.55 8.40 8.03 1pqnA13 ASP 62 HA 0.04 0.31 0.89 -0.75 4.63 5.11 1pqnA13 ASP 62 HB2 -0.11 0.10 0.15 -0.04 2.71 2.81 1pqnA13 ASP 62 HB3 -0.07 -0.28 0.09 -0.04 2.70 2.40 1pqnA13 ILE 63 H 0.07 0.14 0.07 -0.55 8.25 7.97 1pqnA13 ILE 63 HA 0.07 0.24 0.48 -0.75 4.18 4.22 1pqnA13 ILE 63 HB 0.08 -0.07 0.01 -0.04 1.89 1.88 1pqnA13 ILE 63 HG12 0.29 0.06 -0.09 -0.04 1.49 1.71 1pqnA13 ILE 63 HG13 0.16 -0.15 0.05 -0.04 1.21 1.24 1pqnA13 ILE 63 HG23 0.09 0.05 -0.04 -0.04 0.93 0.99 1pqnA13 ILE 63 HD13 0.16 0.05 -0.30 -0.04 0.88 0.75 1pqnA13 THR 64 H -0.04 -0.13 -0.09 -0.55 8.28 7.47 1pqnA13 THR 64 HA -0.04 0.28 0.59 -0.75 4.39 4.47 1pqnA13 THR 64 HB -0.27 -0.10 0.03 -0.04 4.32 3.94 1pqnA13 THR 64 HG23 -0.12 0.03 -0.03 -0.04 1.22 1.06 1pqnA13 GLU 65 H -0.14 -0.16 -0.15 -0.55 8.60 7.61 1pqnA13 GLU 65 HA -0.12 0.10 0.39 -0.75 4.29 3.90 1pqnA13 GLU 65 HB2 -0.16 -0.13 0.11 -0.04 2.09 1.87 1pqnA13 GLU 65 HB3 -0.17 0.03 0.01 -0.04 1.99 1.82 1pqnA13 GLU 65 HG2 -0.27 0.01 0.01 -0.04 2.34 2.05 1pqnA13 GLU 65 HG3 -0.16 0.06 0.08 -0.04 2.34 2.28 1pqnA13 VAL 66 H -0.07 0.16 -0.41 -0.55 8.24 7.38 1pqnA13 VAL 66 HA -0.04 0.11 0.70 -0.75 4.13 4.15 1pqnA13 VAL 66 HB -0.01 0.17 0.11 -0.04 2.12 2.36 1pqnA13 VAL 66 HG13 0.05 -0.06 -0.11 -0.04 0.97 0.81 1pqnA13 VAL 66 HG23 -0.10 -0.04 0.02 -0.04 0.95 0.79 1pqnA13 PRO 67 HA 0.01 0.10 0.32 -0.51 4.44 4.37 1pqnA13 PRO 67 HB2 0.03 -0.10 0.05 -0.04 2.28 2.22 1pqnA13 PRO 67 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 1pqnA13 PRO 67 HG2 0.01 -0.05 0.12 -0.04 2.03 2.07 1pqnA13 PRO 67 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 1pqnA13 PRO 67 HD2 0.02 -0.06 0.26 -0.04 3.68 3.86 1pqnA13 PRO 67 HD3 -0.02 0.49 0.39 -0.04 3.65 4.47 1pqnA13 ASP 68 H 0.08 -0.04 -0.22 -0.55 8.40 7.67 1pqnA13 ASP 68 HA 0.08 0.02 0.28 -0.75 4.63 4.25 1pqnA13 ASP 68 HB2 0.12 -0.04 0.07 -0.04 2.71 2.82 1pqnA13 ASP 68 HB3 0.32 0.04 -0.08 -0.04 2.70 2.94 1pqnA13 PHE 69 H 0.07 -0.00 0.07 -0.55 8.34 7.93 1pqnA13 PHE 69 HA -0.00 -0.11 0.36 -0.75 4.62 4.12 1pqnA13 PHE 69 HB2 0.08 0.22 -0.40 -0.04 3.15 3.01 1pqnA13 PHE 69 HB3 0.04 -0.00 0.06 -0.04 3.06 3.11 1pqnA13 PHE 69 HD2 -0.03 -0.04 -0.14 -0.04 7.28 7.03 1pqnA13 PHE 69 HE2 0.14 -0.01 -0.09 -0.04 7.38 7.38 1pqnA13 PHE 69 HZ 0.18 0.03 -0.09 -0.04 7.32 7.39 1pqnA13 ASN 70 H -0.06 -0.06 0.06 -0.55 8.53 7.93 1pqnA13 ASN 70 HA 0.03 0.09 0.50 -0.75 4.76 4.63 1pqnA13 ASN 70 HB2 0.01 -0.01 -0.17 -0.04 2.88 2.67 1pqnA13 ASN 70 HB3 0.04 0.37 -0.16 -0.04 2.79 2.99 1pqnA13 ASN 70 HD21 0.01 0.07 -0.12 -0.04 7.03 6.95 1pqnA13 ASN 70 HD22 0.00 -0.04 -0.10 -0.04 7.74 7.56 1pqnA13 LYS 71 H -0.06 0.10 0.09 -0.55 8.42 8.00 1pqnA13 LYS 71 HA -0.09 0.06 0.41 -0.75 4.32 3.96 1pqnA13 LYS 71 HB2 -0.13 0.06 -0.28 -0.04 1.87 1.48 1pqnA13 LYS 71 HB3 -0.15 0.05 0.14 -0.04 1.79 1.79 1pqnA13 LYS 71 HG2 -0.12 0.06 0.00 -0.04 1.46 1.36 1pqnA13 LYS 71 HG3 -0.12 0.03 0.07 -0.04 1.46 1.40 1pqnA13 LYS 71 HD2 -0.20 -0.09 -0.01 -0.04 1.69 1.35 1pqnA13 LYS 71 HD3 -0.15 -0.00 -0.17 -0.04 1.68 1.31 1pqnA13 LYS 71 HE2 -0.15 0.04 -0.01 -0.04 2.99 2.82 1pqnA13 LYS 71 HE3 -0.23 0.00 -0.03 -0.04 2.99 2.69 1pqnA13 MET 72 H -0.17 0.20 0.48 -0.55 8.47 8.44 1pqnA13 MET 72 HA -0.02 0.20 0.81 -0.75 4.52 4.76 1pqnA13 MET 72 HB2 -0.03 0.04 -0.00 -0.04 2.15 2.12 1pqnA13 MET 72 HB3 -0.11 0.05 -0.07 -0.04 2.03 1.86 1pqnA13 MET 72 HG2 -0.48 -0.14 0.18 -0.04 2.63 2.14 1pqnA13 MET 72 HG3 -1.63 0.07 -0.01 -0.04 2.56 0.94 1pqnA13 MET 72 HE3 -0.29 0.00 -0.02 -0.04 2.10 1.76 1pqnA13 TYR 73 H -0.39 -0.02 0.23 -0.55 8.29 7.56 1pqnA13 TYR 73 HA 0.03 0.14 0.49 -0.75 4.56 4.46 1pqnA13 TYR 73 HB2 0.11 0.08 0.20 -0.04 3.06 3.40 1pqnA13 TYR 73 HB3 0.05 0.16 0.02 -0.04 2.98 3.16 1pqnA13 TYR 73 HD2 0.07 0.07 -0.21 -0.04 7.15 7.04 1pqnA13 TYR 73 HE2 0.02 0.01 -0.07 -0.04 6.85 6.76 1pqnA13 GLU 74 H -0.07 0.31 0.26 -0.55 8.60 8.55 1pqnA13 GLU 74 HA 0.00 0.03 0.34 -0.75 4.29 3.91 1pqnA13 GLU 74 HB2 -0.07 0.02 0.11 -0.04 2.09 2.11 1pqnA13 GLU 74 HB3 0.00 0.06 -0.07 -0.04 1.99 1.94 1pqnA13 GLU 74 HG2 -0.03 0.01 0.04 -0.04 2.34 2.32 1pqnA13 GLU 74 HG3 -0.08 -0.02 0.01 -0.04 2.34 2.21 1pqnA13 LEU 75 H 0.09 0.00 -0.50 -0.55 8.37 7.42 1pqnA13 LEU 75 HA 0.10 -0.00 0.46 -0.75 4.35 4.15 1pqnA13 LEU 75 HB2 0.06 -0.00 0.06 -0.04 1.64 1.71 1pqnA13 LEU 75 HB3 0.04 0.02 -0.06 -0.04 1.64 1.60 1pqnA13 LEU 75 HG 0.07 -0.05 -0.05 -0.04 1.64 1.56 1pqnA13 LEU 75 HD13 0.06 0.03 -0.01 -0.04 0.93 0.96 1pqnA13 LEU 75 HD23 0.03 0.03 -0.07 -0.04 0.89 0.84 1pqnA13 TYR 76 H 0.16 0.14 0.14 -0.55 8.29 8.18 1pqnA13 TYR 76 HA 0.06 0.05 0.45 -0.75 4.56 4.36 1pqnA13 TYR 76 HB2 0.10 0.23 -0.47 -0.04 3.06 2.87 1pqnA13 TYR 76 HB3 0.07 -0.11 0.02 -0.04 2.98 2.91 1pqnA13 TYR 76 HD2 0.05 0.05 -0.07 -0.04 7.15 7.13 1pqnA13 TYR 76 HE2 -0.03 -0.03 0.00 -0.04 6.85 6.75 1pqnA13 ASP 77 H 0.22 0.15 0.14 -0.55 8.40 8.36 1pqnA13 ASP 77 HA 0.17 0.09 0.44 -0.75 4.63 4.57 1pqnA13 ASP 77 HB2 0.12 -0.00 0.08 -0.04 2.71 2.86 1pqnA13 ASP 77 HB3 0.11 0.00 0.02 -0.04 2.70 2.79 1pqnA13 PRO 78 HA 0.12 0.06 0.45 -0.51 4.44 4.56 1pqnA13 PRO 78 HB2 0.15 0.03 0.21 -0.04 2.28 2.64 1pqnA13 PRO 78 HB3 0.14 -0.01 0.16 -0.04 2.02 2.27 1pqnA13 PRO 78 HG2 0.17 0.01 0.12 -0.04 2.03 2.28 1pqnA13 PRO 78 HG3 0.14 0.07 0.15 -0.04 2.03 2.35 1pqnA13 PRO 78 HD2 0.13 0.07 0.24 -0.04 3.68 4.08 1pqnA13 PRO 78 HD3 0.14 0.16 0.27 -0.04 3.65 4.17 1pqnA13 CYS 79 H 0.13 0.21 0.13 -0.55 8.50 8.41 1pqnA13 CYS 79 HA 0.13 0.24 0.51 -0.75 4.58 4.70 1pqnA13 CYS 79 HB2 0.09 -0.01 -0.32 -0.04 2.97 2.69 1pqnA13 CYS 79 HB3 0.08 0.01 -0.08 -0.04 2.97 2.94 1pqnA13 THR 80 H 0.13 0.34 0.24 -0.55 8.28 8.43 1pqnA13 THR 80 HA 0.11 0.21 0.50 -0.75 4.39 4.45 1pqnA13 THR 80 HB 0.11 0.18 -0.05 -0.04 4.32 4.52 1pqnA13 THR 80 HG23 0.16 0.00 -0.16 -0.04 1.22 1.18 1pqnA13 VAL 81 H 0.10 0.12 0.23 -0.55 8.24 8.14 1pqnA13 VAL 81 HA 0.05 0.24 1.09 -0.75 4.13 4.75 1pqnA13 VAL 81 HB 0.09 -0.17 0.06 -0.04 2.12 2.06 1pqnA13 VAL 81 HG13 -0.07 0.06 -0.10 -0.04 0.97 0.82 1pqnA13 VAL 81 HG23 0.03 0.01 -0.18 -0.04 0.95 0.77 1pqnA13 MET 82 H -0.08 0.52 0.31 -0.55 8.47 8.67 1pqnA13 MET 82 HA 0.15 0.36 0.49 -0.75 4.52 4.76 1pqnA13 MET 82 HB2 -0.00 0.01 -0.08 -0.04 2.15 2.03 1pqnA13 MET 82 HB3 -0.05 -0.01 0.03 -0.04 2.03 1.97 1pqnA13 MET 82 HG2 0.12 0.07 -0.27 -0.04 2.63 2.52 1pqnA13 MET 82 HG3 0.14 -0.03 -0.74 -0.04 2.56 1.90 1pqnA13 MET 82 HE3 0.12 0.01 -0.03 -0.04 2.10 2.16 1pqnA13 PHE 83 H 0.17 0.09 0.45 -0.55 8.34 8.49 1pqnA13 PHE 83 HA -0.29 0.13 1.17 -0.75 4.62 4.88 1pqnA13 PHE 83 HB2 -0.03 0.15 0.29 -0.04 3.15 3.52 1pqnA13 PHE 83 HB3 -0.01 0.01 0.14 -0.04 3.06 3.16 1pqnA13 PHE 83 HD2 -0.04 0.03 -0.14 -0.04 7.28 7.09 1pqnA13 PHE 83 HE2 -0.02 -0.09 -0.22 -0.04 7.38 7.01 1pqnA13 PHE 83 HZ -0.02 -0.05 -0.09 -0.04 7.32 7.12 1pqnA13 PHE 84 H 0.09 0.92 0.42 -0.55 8.34 9.22 1pqnA13 PHE 84 HA 0.19 -0.15 0.87 -0.75 4.62 4.78 1pqnA13 PHE 84 HB2 0.10 0.09 -0.07 -0.04 3.15 3.23 1pqnA13 PHE 84 HB3 0.10 -0.10 0.05 -0.04 3.06 3.07 1pqnA13 PHE 84 HD2 0.10 -0.05 -0.08 -0.04 7.28 7.21 1pqnA13 PHE 84 HE2 0.10 -0.02 -0.14 -0.04 7.38 7.28 1pqnA13 PHE 84 HZ 0.30 -0.01 -0.15 -0.04 7.32 7.41 1pqnA13 PHE 85 H 0.38 -0.00 0.17 -0.55 8.34 8.34 1pqnA13 PHE 85 HA 0.16 0.19 0.70 -0.75 4.62 4.92 1pqnA13 PHE 85 HB2 0.17 0.05 -0.15 -0.04 3.15 3.18 1pqnA13 PHE 85 HB3 0.19 -0.01 -0.15 -0.04 3.06 3.05 1pqnA13 PHE 85 HD2 0.12 -0.04 0.08 -0.04 7.28 7.40 1pqnA13 PHE 85 HE2 0.07 -0.01 -0.05 -0.04 7.38 7.35 1pqnA13 PHE 85 HZ 0.07 0.15 -0.67 -0.04 7.32 6.83 1pqnA13 ARG 86 H -0.78 0.28 0.13 -0.55 8.46 7.53 1pqnA13 ARG 86 HA -0.36 0.07 0.33 -0.75 4.34 3.63 1pqnA13 ARG 86 HB2 -0.98 0.07 -0.03 -0.04 1.90 0.91 1pqnA13 ARG 86 HB3 -0.04 0.09 -0.11 -0.04 1.80 1.69 1pqnA13 ARG 86 HG2 -0.05 -0.02 0.06 -0.04 1.67 1.62 1pqnA13 ARG 86 HG3 -0.10 -0.02 0.17 -0.04 1.67 1.68 1pqnA13 ARG 86 HD2 -0.35 0.06 0.11 -0.04 3.22 3.01 1pqnA13 ARG 86 HD3 -0.09 -0.02 0.06 -0.04 3.22 3.13 1pqnA13 ASN 87 H -0.06 -0.05 -0.58 -0.55 8.53 7.30 1pqnA13 ASN 87 HA -0.07 -0.03 0.15 -0.75 4.76 4.06 1pqnA13 ASN 87 HB2 -0.08 -0.04 -0.34 -0.04 2.88 2.37 1pqnA13 ASN 87 HB3 -0.12 0.17 0.46 -0.04 2.79 3.26 1pqnA13 ASN 87 HD21 -0.06 0.03 -0.04 -0.04 7.03 6.93 1pqnA13 ASN 87 HD22 -0.06 -0.06 -0.02 -0.04 7.74 7.56 1pqnA13 LYS 88 H 0.06 -0.13 -0.15 -0.55 8.42 7.64 1pqnA13 LYS 88 HA 0.19 -0.24 0.47 -0.75 4.32 3.99 1pqnA13 LYS 88 HB2 -0.37 -0.07 -0.26 -0.04 1.87 1.12 1pqnA13 LYS 88 HB3 -0.23 0.28 0.42 -0.04 1.79 2.22 1pqnA13 LYS 88 HG2 -0.06 0.02 -0.06 -0.04 1.46 1.32 1pqnA13 LYS 88 HG3 0.06 -0.10 0.03 -0.04 1.46 1.41 1pqnA13 LYS 88 HD2 -1.37 -0.02 -0.08 -0.04 1.69 0.17 1pqnA13 LYS 88 HD3 -0.39 0.04 -0.06 -0.04 1.68 1.23 1pqnA13 LYS 88 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.84 1pqnA13 LYS 88 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.90 1pqnA13 HIS 89 H 0.38 -0.12 0.22 -0.55 8.41 8.34 1pqnA13 HIS 89 HA 0.15 0.07 0.36 -0.75 4.63 4.46 1pqnA13 HIS 89 HB2 0.18 0.16 -0.39 -0.04 3.26 3.17 1pqnA13 HIS 89 HB3 0.20 -0.03 0.15 -0.04 3.20 3.48 1pqnA13 HIS 89 HD2 0.07 -0.14 0.08 -0.04 6.97 6.94 1pqnA13 HIS 89 HE1 -0.00 -0.04 0.03 -0.04 7.75 7.69 1pqnA13 ILE 90 H 0.35 0.06 0.13 -0.55 8.25 8.24 1pqnA13 ILE 90 HA 0.16 0.11 0.36 -0.75 4.18 4.05 1pqnA13 ILE 90 HB 0.19 0.34 -0.06 -0.04 1.89 2.31 1pqnA13 ILE 90 HG12 0.01 -0.08 0.09 -0.04 1.49 1.47 1pqnA13 ILE 90 HG13 0.04 -0.03 0.02 -0.04 1.21 1.20 1pqnA13 ILE 90 HG23 0.30 0.03 -0.44 -0.04 0.93 0.78 1pqnA13 ILE 90 HD13 -0.03 0.03 0.02 -0.04 0.88 0.85 1pqnA13 MET 91 H 0.21 0.13 0.09 -0.55 8.47 8.36 1pqnA13 MET 91 HA 0.12 0.13 0.64 -0.75 4.52 4.65 1pqnA13 MET 91 HB2 0.19 0.01 0.17 -0.04 2.15 2.48 1pqnA13 MET 91 HB3 0.35 0.01 0.13 -0.04 2.03 2.48 1pqnA13 MET 91 HG2 0.18 0.00 0.08 -0.04 2.63 2.85 1pqnA13 MET 91 HG3 0.13 0.01 0.09 -0.04 2.56 2.75 1pqnA13 MET 91 HE3 0.08 0.00 0.04 -0.04 2.10 2.18 1pqnA13 ILE 92 H 0.11 0.65 0.27 -0.55 8.25 8.73 1pqnA13 ILE 92 HA 0.04 0.13 0.92 -0.75 4.18 4.52 1pqnA13 ILE 92 HB -0.03 -0.02 -0.07 -0.04 1.89 1.73 1pqnA13 ILE 92 HG12 -0.10 0.26 -0.09 -0.04 1.49 1.52 1pqnA13 ILE 92 HG13 -0.03 -0.11 0.11 -0.04 1.21 1.14 1pqnA13 ILE 92 HG23 -0.28 0.02 0.05 -0.04 0.93 0.67 1pqnA13 ILE 92 HD13 -0.11 -0.00 -0.03 -0.04 0.88 0.70 1pqnA13 ASP 93 H 0.04 0.06 0.16 -0.55 8.40 8.11 1pqnA13 ASP 93 HA 0.12 0.41 0.40 -0.75 4.63 4.80 1pqnA13 ASP 93 HB2 0.04 0.08 -0.17 -0.04 2.71 2.61 1pqnA13 ASP 93 HB3 0.08 -0.26 0.22 -0.04 2.70 2.69 1pqnA13 LEU 94 H 0.12 0.04 0.13 -0.55 8.37 8.12 1pqnA13 LEU 94 HA 0.32 0.15 0.31 -0.75 4.35 4.38 1pqnA13 LEU 94 HB2 0.09 -0.10 0.09 -0.04 1.64 1.68 1pqnA13 LEU 94 HB3 0.10 -0.01 -0.04 -0.04 1.64 1.65 1pqnA13 LEU 94 HG 0.14 0.01 -0.01 -0.04 1.64 1.73 1pqnA13 LEU 94 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 1pqnA13 LEU 94 HD23 0.10 0.02 -0.06 -0.04 0.89 0.92 1pqnA13 GLY 95 H 0.04 -0.09 -0.50 -0.55 8.43 7.34 1pqnA13 GLY 95 HA2 -0.02 0.32 0.73 -0.51 4.01 4.53 1pqnA13 GLY 95 HA3 0.02 -0.09 0.25 -0.51 4.01 3.68 1pqnA13 THR 96 H 0.01 0.13 0.06 -0.55 8.28 7.92 1pqnA13 THR 96 HA -0.02 0.10 0.40 -0.75 4.39 4.12 1pqnA13 THR 96 HB -0.00 -0.01 0.08 -0.04 4.32 4.35 1pqnA13 THR 96 HG23 -0.00 0.03 0.07 -0.04 1.22 1.28 1pqnA13 GLY 97 H -0.02 0.31 0.22 -0.55 8.43 8.40 1pqnA13 GLY 97 HA2 0.02 0.09 0.59 -0.51 4.01 4.20 1pqnA13 GLY 97 HA3 0.01 0.03 0.37 -0.51 4.01 3.90 1pqnA13 ASN 98 H 0.00 0.04 -0.53 -0.55 8.53 7.50 1pqnA13 ASN 98 HA 0.00 0.19 0.50 -0.75 4.76 4.70 1pqnA13 ASN 98 HB2 -0.00 -0.08 0.02 -0.04 2.88 2.78 1pqnA13 ASN 98 HB3 -0.00 0.07 -0.00 -0.04 2.79 2.82 1pqnA13 ASN 98 HD21 -0.01 0.03 -0.00 -0.04 7.03 7.01 1pqnA13 ASN 98 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.71 1pqnA13 ASN 99 H 0.01 -0.05 -0.19 -0.55 8.53 7.75 1pqnA13 ASN 99 HA 0.01 0.18 0.46 -0.75 4.76 4.66 1pqnA13 ASN 99 HB2 0.00 0.02 -0.00 -0.04 2.88 2.86 1pqnA13 ASN 99 HB3 0.00 0.20 -0.06 -0.04 2.79 2.89 1pqnA13 ASN 99 HD21 0.00 0.11 -0.35 -0.04 7.03 6.75 1pqnA13 ASN 99 HD22 -0.00 0.02 -0.08 -0.04 7.74 7.64 1pqnA13 ASN 100 H 0.01 0.04 0.06 -0.55 8.53 8.09 1pqnA13 ASN 100 HA 0.02 0.17 0.69 -0.75 4.76 4.88 1pqnA13 ASN 100 HB2 0.00 -0.00 0.13 -0.04 2.88 2.97 1pqnA13 ASN 100 HB3 0.02 -0.02 0.26 -0.04 2.79 3.01 1pqnA13 ASN 100 HD21 -0.01 0.00 0.03 -0.04 7.03 7.01 1pqnA13 ASN 100 HD22 -0.02 -0.00 0.03 -0.04 7.74 7.70 1pqnA13 LYS 101 H 0.03 0.46 -0.10 -0.55 8.42 8.25 1pqnA13 LYS 101 HA 0.05 0.03 0.29 -0.75 4.32 3.93 1pqnA13 LYS 101 HB2 0.06 0.04 0.07 -0.04 1.87 2.00 1pqnA13 LYS 101 HB3 0.07 -0.05 0.02 -0.04 1.79 1.80 1pqnA13 LYS 101 HG2 0.06 0.05 0.03 -0.04 1.46 1.55 1pqnA13 LYS 101 HG3 0.04 -0.05 -0.00 -0.04 1.46 1.41 1pqnA13 LYS 101 HD2 0.03 0.15 -0.04 -0.04 1.69 1.79 1pqnA13 LYS 101 HD3 0.04 -0.01 0.05 -0.04 1.68 1.71 1pqnA13 LYS 101 HE2 0.04 -0.01 0.00 -0.04 2.99 2.98 1pqnA13 LYS 101 HE3 0.03 0.05 -0.07 -0.04 2.99 2.96 1pqnA13 ILE 102 H 0.07 0.10 0.13 -0.55 8.25 8.01 1pqnA13 ILE 102 HA 0.10 0.15 0.74 -0.75 4.18 4.42 1pqnA13 ILE 102 HB 0.09 -0.08 0.31 -0.04 1.89 2.17 1pqnA13 ILE 102 HG12 0.06 0.03 -0.02 -0.04 1.49 1.52 1pqnA13 ILE 102 HG13 0.07 -0.08 0.01 -0.04 1.21 1.17 1pqnA13 ILE 102 HG23 0.08 -0.01 0.02 -0.04 0.93 0.98 1pqnA13 ILE 102 HD13 0.06 0.09 -0.07 -0.04 0.88 0.92 1pqnA13 ASN 103 H 0.14 0.37 0.07 -0.55 8.53 8.55 1pqnA13 ASN 103 HA 0.12 0.31 0.75 -0.75 4.76 5.19 1pqnA13 ASN 103 HB2 0.15 -0.06 0.14 -0.04 2.88 3.07 1pqnA13 ASN 103 HB3 0.11 0.04 0.08 -0.04 2.79 2.98 1pqnA13 ASN 103 HD21 0.08 0.02 0.02 -0.04 7.03 7.11 1pqnA13 ASN 103 HD22 0.06 0.03 0.03 -0.04 7.74 7.81 1pqnA13 TRP 104 H 0.28 0.01 0.13 -0.55 7.97 7.85 1pqnA13 TRP 104 HA 0.03 0.17 0.72 -0.75 4.62 4.79 1pqnA13 TRP 104 HB2 0.03 -0.01 0.09 -0.04 3.23 3.29 1pqnA13 TRP 104 HB3 0.02 0.03 -0.09 -0.04 3.23 3.15 1pqnA13 TRP 104 HD1 0.03 -0.00 0.03 -0.04 7.22 7.23 1pqnA13 TRP 104 HE1 0.02 0.01 0.04 -0.04 10.20 10.23 1pqnA13 TRP 104 HE3 0.01 -0.03 -0.12 -0.04 7.59 7.42 1pqnA13 TRP 104 HZ2 0.01 0.01 0.02 -0.04 7.44 7.44 1pqnA13 TRP 104 HZ3 0.01 -0.02 -0.02 -0.04 7.13 7.06 1pqnA13 TRP 104 HH2 0.01 0.01 0.00 -0.04 7.19 7.17 1pqnA13 ALA 105 H 0.17 -0.11 -0.21 -0.55 8.40 7.71 1pqnA13 ALA 105 HA 0.06 -0.10 0.29 -0.75 4.34 3.83 1pqnA13 ALA 105 HB3 -0.04 0.02 -0.15 -0.04 1.41 1.20 1pqnA13 MET 106 H 0.07 0.09 0.02 -0.55 8.47 8.11 1pqnA13 MET 106 HA 0.02 0.07 0.41 -0.75 4.52 4.26 1pqnA13 MET 106 HB2 0.23 0.18 -0.52 -0.04 2.15 2.01 1pqnA13 MET 106 HB3 0.17 -0.02 -0.09 -0.04 2.03 2.06 1pqnA13 MET 106 HG2 0.09 -0.06 0.00 -0.04 2.63 2.62 1pqnA13 MET 106 HG3 0.04 0.09 0.13 -0.04 2.56 2.78 1pqnA13 MET 106 HE3 0.17 0.01 0.01 -0.04 2.10 2.25 1pqnA13 GLU 107 H 0.03 0.27 0.13 -0.55 8.60 8.48 1pqnA13 GLU 107 HA 0.03 0.10 0.37 -0.75 4.29 4.03 1pqnA13 GLU 107 HB2 0.05 0.03 -0.36 -0.04 2.09 1.77 1pqnA13 GLU 107 HB3 0.04 0.08 0.23 -0.04 1.99 2.30 1pqnA13 GLU 107 HG2 0.03 0.01 0.12 -0.04 2.34 2.45 1pqnA13 GLU 107 HG3 0.03 0.08 0.03 -0.04 2.34 2.44 1pqnA13 ASP 108 H 0.03 0.06 -0.51 -0.55 8.40 7.44 1pqnA13 ASP 108 HA 0.04 0.05 0.26 -0.75 4.63 4.23 1pqnA13 ASP 108 HB2 0.02 0.04 -0.01 -0.04 2.71 2.72 1pqnA13 ASP 108 HB3 0.04 0.11 -0.09 -0.04 2.70 2.71 1pqnA13 LYS 109 H 0.02 0.00 -0.56 -0.55 8.42 7.32 1pqnA13 LYS 109 HA 0.02 0.14 0.28 -0.75 4.32 4.00 1pqnA13 LYS 109 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 1pqnA13 LYS 109 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 1pqnA13 LYS 109 HG2 0.01 0.02 -0.06 -0.04 1.46 1.39 1pqnA13 LYS 109 HG3 0.01 0.10 0.00 -0.04 1.46 1.54 1pqnA13 LYS 109 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.57 1pqnA13 LYS 109 HD3 0.01 0.06 -0.01 -0.04 1.68 1.70 1pqnA13 LYS 109 HE2 0.01 0.06 0.01 -0.04 2.99 3.02 1pqnA13 LYS 109 HE3 0.01 -0.08 -0.00 -0.04 2.99 2.87 1pqnA13 GLN 110 H 0.02 0.34 -0.22 -0.55 8.47 8.06 1pqnA13 GLN 110 HA 0.01 0.18 0.71 -0.75 4.36 4.51 1pqnA13 GLN 110 HB2 0.01 0.03 0.13 -0.04 2.15 2.29 1pqnA13 GLN 110 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 1pqnA13 GLN 110 HG2 0.01 0.04 -0.07 -0.04 2.40 2.34 1pqnA13 GLN 110 HG3 0.01 -0.05 0.03 -0.04 2.39 2.35 1pqnA13 GLN 110 HE21 0.01 0.01 0.01 -0.04 6.97 6.95 1pqnA13 GLN 110 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 1pqnA13 GLU 111 H 0.02 0.31 0.04 -0.55 8.60 8.43 1pqnA13 GLU 111 HA 0.01 0.05 0.41 -0.75 4.29 4.00 1pqnA13 GLU 111 HB2 0.03 -0.04 -0.03 -0.04 2.09 2.02 1pqnA13 GLU 111 HB3 0.02 -0.07 0.03 -0.04 1.99 1.93 1pqnA13 GLU 111 HG2 0.03 0.17 -0.02 -0.04 2.34 2.48 1pqnA13 GLU 111 HG3 0.03 -0.03 -0.04 -0.04 2.34 2.25 1pqnA13 MET 112 H 0.03 0.71 -0.18 -0.55 8.47 8.49 1pqnA13 MET 112 HA 0.08 0.11 0.46 -0.75 4.52 4.42 1pqnA13 MET 112 HB2 0.04 0.16 0.09 -0.04 2.15 2.40 1pqnA13 MET 112 HB3 0.06 0.03 -0.05 -0.04 2.03 2.03 1pqnA13 MET 112 HG2 0.09 -0.05 0.01 -0.04 2.63 2.64 1pqnA13 MET 112 HG3 0.05 -0.06 -0.09 -0.04 2.56 2.42 1pqnA13 MET 112 HE3 0.06 -0.00 -0.05 -0.04 2.10 2.07 1pqnA13 VAL 113 H 0.03 0.31 -0.18 -0.55 8.24 7.84 1pqnA13 VAL 113 HA 0.03 0.01 0.33 -0.75 4.13 3.74 1pqnA13 VAL 113 HB 0.01 0.10 0.09 -0.04 2.12 2.28 1pqnA13 VAL 113 HG13 0.01 -0.01 0.01 -0.04 0.97 0.93 1pqnA13 VAL 113 HG23 0.02 0.03 0.17 -0.04 0.95 1.12 1pqnA13 ASP 114 H 0.00 0.31 -0.53 -0.55 8.40 7.64 1pqnA13 ASP 114 HA -0.02 0.08 0.55 -0.75 4.63 4.49 1pqnA13 ASP 114 HB2 -0.01 0.10 0.10 -0.04 2.71 2.85 1pqnA13 ASP 114 HB3 -0.03 0.03 0.04 -0.04 2.70 2.70 1pqnA13 ILE 115 H -0.02 0.76 0.15 -0.55 8.25 8.59 1pqnA13 ILE 115 HA -0.15 0.00 0.47 -0.75 4.18 3.75 1pqnA13 ILE 115 HB -0.08 0.19 0.22 -0.04 1.89 2.18 1pqnA13 ILE 115 HG12 -0.36 0.24 -0.17 -0.04 1.49 1.17 1pqnA13 ILE 115 HG13 -0.67 -0.11 -0.07 -0.04 1.21 0.32 1pqnA13 ILE 115 HG23 0.01 -0.03 0.07 -0.04 0.93 0.94 1pqnA13 ILE 115 HD13 -0.17 -0.03 -0.08 -0.04 0.88 0.56 1pqnA13 ILE 116 H 0.03 0.88 0.07 -0.55 8.25 8.68 1pqnA13 ILE 116 HA 0.18 0.02 0.41 -0.75 4.18 4.04 1pqnA13 ILE 116 HB 0.09 0.09 -0.02 -0.04 1.89 2.00 1pqnA13 ILE 116 HG12 0.24 -0.07 -0.04 -0.04 1.49 1.58 1pqnA13 ILE 116 HG13 0.35 -0.04 0.03 -0.04 1.21 1.52 1pqnA13 ILE 116 HG23 0.13 -0.02 -0.05 -0.04 0.93 0.96 1pqnA13 ILE 116 HD13 0.10 -0.03 -0.16 -0.04 0.88 0.75 1pqnA13 GLU 117 H 0.01 0.28 -0.52 -0.55 8.60 7.83 1pqnA13 GLU 117 HA 0.18 0.06 0.48 -0.75 4.29 4.26 1pqnA13 GLU 117 HB2 0.01 0.13 0.17 -0.04 2.09 2.35 1pqnA13 GLU 117 HB3 -0.02 0.06 0.17 -0.04 1.99 2.16 1pqnA13 GLU 117 HG2 -0.05 -0.02 -0.12 -0.04 2.34 2.11 1pqnA13 GLU 117 HG3 0.04 -0.03 0.06 -0.04 2.34 2.37 1pqnA13 THR 118 H -0.07 0.40 -0.25 -0.55 8.28 7.82 1pqnA13 THR 118 HA -0.15 0.09 0.59 -0.75 4.39 4.17 1pqnA13 THR 118 HB -0.12 0.04 0.10 -0.04 4.32 4.30 1pqnA13 THR 118 HG23 -0.10 -0.03 0.00 -0.04 1.22 1.06 1pqnA13 VAL 119 H -0.11 0.56 -0.09 -0.55 8.24 8.05 1pqnA13 VAL 119 HA -0.13 0.05 0.46 -0.75 4.13 3.76 1pqnA13 VAL 119 HB -0.30 0.24 0.14 -0.04 2.12 2.16 1pqnA13 VAL 119 HG13 0.20 0.02 -0.06 -0.04 0.97 1.09 1pqnA13 VAL 119 HG23 -0.04 -0.02 0.02 -0.04 0.95 0.86 1pqnA13 TYR 120 H 0.07 0.41 -0.22 -0.55 8.29 8.00 1pqnA13 TYR 120 HA -0.12 0.12 0.27 -0.75 4.56 4.07 1pqnA13 TYR 120 HB2 -0.01 -0.07 -0.03 -0.04 3.06 2.91 1pqnA13 TYR 120 HB3 -0.07 0.30 0.14 -0.04 2.98 3.31 1pqnA13 TYR 120 HD2 -0.13 -0.00 -0.04 -0.04 7.15 6.94 1pqnA13 TYR 120 HE2 -0.19 -0.03 -0.03 -0.04 6.85 6.55 1pqnA13 ARG 121 H -0.56 0.24 -0.41 -0.55 8.46 7.18 1pqnA13 ARG 121 HA -0.82 0.03 0.37 -0.75 4.34 3.17 1pqnA13 ARG 121 HB2 -0.40 0.16 0.21 -0.04 1.90 1.83 1pqnA13 ARG 121 HB3 -0.32 -0.05 -0.02 -0.04 1.80 1.36 1pqnA13 ARG 121 HG2 -0.70 -0.05 0.04 -0.04 1.67 0.92 1pqnA13 ARG 121 HG3 -0.82 0.10 0.09 -0.04 1.67 1.00 1pqnA13 ARG 121 HD2 -0.18 -0.01 0.00 -0.04 3.22 2.99 1pqnA13 ARG 121 HD3 -0.20 -0.03 0.00 -0.04 3.22 2.95 1pqnA13 GLY 122 H -0.25 0.27 -0.49 -0.55 8.43 7.41 1pqnA13 GLY 122 HA2 -0.14 0.06 0.65 -0.51 4.01 4.07 1pqnA13 GLY 122 HA3 -0.14 0.02 0.30 -0.51 4.01 3.68 1pqnA13 ALA 123 H -0.25 0.68 -0.03 -0.55 8.40 8.26 1pqnA13 ALA 123 HA -0.34 0.12 0.64 -0.75 4.34 4.00 1pqnA13 ALA 123 HB3 -0.54 -0.06 0.13 -0.04 1.41 0.91 1pqnA13 ARG 124 H -0.20 0.30 -0.70 -0.55 8.46 7.31 1pqnA13 ARG 124 HA -0.08 0.14 0.63 -0.75 4.34 4.28 1pqnA13 ARG 124 HB2 0.04 -0.25 0.15 -0.04 1.90 1.80 1pqnA13 ARG 124 HB3 -0.09 0.27 0.00 -0.04 1.80 1.93 1pqnA13 ARG 124 HG2 -0.09 0.25 -0.05 -0.04 1.67 1.74 1pqnA13 ARG 124 HG3 -0.01 -0.02 -0.24 -0.04 1.67 1.37 1pqnA13 ARG 124 HD2 -0.00 -0.05 -0.03 -0.04 3.22 3.10 1pqnA13 ARG 124 HD3 0.02 -0.13 0.01 -0.04 3.22 3.09 1pqnA13 LYS 125 H 0.12 0.08 0.09 -0.55 8.42 8.17 1pqnA13 LYS 125 HA 0.12 -0.18 0.41 -0.75 4.32 3.91 1pqnA13 LYS 125 HB2 0.08 -0.02 -0.17 -0.04 1.87 1.71 1pqnA13 LYS 125 HB3 0.14 0.26 0.18 -0.04 1.79 2.32 1pqnA13 LYS 125 HG2 0.08 -0.09 -0.23 -0.04 1.46 1.19 1pqnA13 LYS 125 HG3 0.06 -0.07 -0.02 -0.04 1.46 1.39 1pqnA13 LYS 125 HD2 0.07 0.07 -0.07 -0.04 1.69 1.72 1pqnA13 LYS 125 HD3 0.04 -0.02 -0.09 -0.04 1.68 1.57 1pqnA13 LYS 125 HE2 0.05 0.02 -0.05 -0.04 2.99 2.96 1pqnA13 LYS 125 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 1pqnA13 GLY 126 H 0.15 -0.05 0.13 -0.55 8.43 8.12 1pqnA13 GLY 126 HA2 0.05 0.29 0.83 -0.51 4.01 4.68 1pqnA13 GLY 126 HA3 0.11 0.07 0.28 -0.51 4.01 3.97 1pqnA13 ARG 127 H 0.07 -0.23 0.12 -0.55 8.46 7.87 1pqnA13 ARG 127 HA 0.02 0.28 0.88 -0.75 4.34 4.76 1pqnA13 ARG 127 HB2 0.02 0.03 0.01 -0.04 1.90 1.93 1pqnA13 ARG 127 HB3 0.02 0.08 -0.10 -0.04 1.80 1.76 1pqnA13 ARG 127 HG2 0.05 -0.13 0.11 -0.04 1.67 1.66 1pqnA13 ARG 127 HG3 0.03 0.04 -0.04 -0.04 1.67 1.66 1pqnA13 ARG 127 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 1pqnA13 ARG 127 HD3 0.03 0.05 -0.02 -0.04 3.22 3.23 1pqnA13 GLY 128 H 0.05 -0.08 0.09 -0.55 8.43 7.94 1pqnA13 GLY 128 HA2 0.04 0.15 0.17 -0.51 4.01 3.85 1pqnA13 GLY 128 HA3 0.03 0.15 0.26 -0.51 4.01 3.93