============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 7 0.900 -5.571 10.638 10.633 -99.200 -91.000 TYR 24 0.840 -6.305 -15.609 4.864 -99.200 -91.000 PHE 32 1.000 5.204 -10.488 -15.688 -99.200 -91.000 TRP 45 1.040 1.387 11.311 0.322 -99.200 -91.000 TRP6 45 1.020 -0.280 10.041 1.380 -99.200 -91.000 PHE 48 1.000 -2.434 4.691 -0.833 -99.200 -91.000 PHE 51 1.000 2.856 -0.125 -3.014 -99.200 -91.000 HIS 90 0.900 2.109 20.019 -2.682 -99.200 -91.000 TYR 100 0.840 9.889 3.325 -8.809 -99.200 -91.000 PHE 108 1.000 1.270 -4.967 -4.879 -99.200 -91.000 PHE 112 1.000 -0.093 -0.774 -0.648 -99.200 -91.000 HIS 121 0.900 4.798 5.480 11.768 -99.200 -91.000 HIS 123 0.900 3.204 12.575 4.503 -99.200 -91.000 HIS 129 0.900 15.122 7.899 10.665 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqpA1 MET 1 HA -0.00 -0.04 0.21 -0.75 4.52 3.94 2oqpA1 MET 1 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.17 2oqpA1 MET 1 HB3 -0.00 -0.00 -0.05 -0.04 2.03 1.93 2oqpA1 MET 1 HG2 -0.00 -0.00 0.03 -0.04 2.63 2.62 2oqpA1 MET 1 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.55 2oqpA1 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 2oqpA1 GLN 2 H -0.00 0.30 0.17 -0.55 8.47 8.39 2oqpA1 GLN 2 HA -0.01 0.12 0.51 -0.75 4.36 4.24 2oqpA1 GLN 2 HB2 -0.00 -0.05 -0.26 -0.04 2.15 1.80 2oqpA1 GLN 2 HB3 -0.01 -0.05 -0.04 -0.04 2.02 1.88 2oqpA1 GLN 2 HG2 -0.00 -0.01 0.22 -0.04 2.40 2.57 2oqpA1 GLN 2 HG3 -0.00 0.13 0.05 -0.04 2.39 2.53 2oqpA1 GLN 2 HE21 -0.00 0.04 0.01 -0.04 6.97 6.98 2oqpA1 GLN 2 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.61 2oqpA1 GLY 3 H -0.01 0.16 0.15 -0.55 8.43 8.18 2oqpA1 GLY 3 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 2oqpA1 GLY 3 HA3 -0.01 0.20 0.86 -0.51 4.01 4.54 2oqpA1 GLN 4 H -0.03 0.18 0.00 -0.55 8.47 8.07 2oqpA1 GLN 4 HA -0.04 0.13 0.66 -0.75 4.36 4.35 2oqpA1 GLN 4 HB2 -0.03 -0.05 -0.05 -0.04 2.15 1.98 2oqpA1 GLN 4 HB3 -0.04 0.04 0.00 -0.04 2.02 1.98 2oqpA1 GLN 4 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.34 2oqpA1 GLN 4 HG3 -0.02 0.29 0.18 -0.04 2.39 2.80 2oqpA1 GLN 4 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.89 2oqpA1 GLN 4 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.60 2oqpA1 ASP 5 H -0.10 0.17 0.04 -0.55 8.40 7.97 2oqpA1 ASP 5 HA -0.19 0.09 0.41 -0.75 4.63 4.18 2oqpA1 ASP 5 HB2 -0.44 -0.12 0.07 -0.04 2.71 2.18 2oqpA1 ASP 5 HB3 -1.24 -0.03 0.10 -0.04 2.70 1.48 2oqpA1 ARG 6 H -0.23 0.15 0.21 -0.55 8.46 8.04 2oqpA1 ARG 6 HA -0.09 0.17 0.42 -0.75 4.34 4.08 2oqpA1 ARG 6 HB2 -0.05 0.00 0.19 -0.04 1.90 2.00 2oqpA1 ARG 6 HB3 -0.02 0.02 0.04 -0.04 1.80 1.79 2oqpA1 ARG 6 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 2oqpA1 ARG 6 HG3 -0.03 0.03 0.07 -0.04 1.67 1.70 2oqpA1 ARG 6 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 2oqpA1 ARG 6 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 2oqpA1 HIS 7 H -0.40 0.06 -0.04 -0.55 8.41 7.50 2oqpA1 HIS 7 HA 0.03 0.14 0.37 -0.75 4.63 4.41 2oqpA1 HIS 7 HB2 0.04 0.09 -0.03 -0.04 3.26 3.32 2oqpA1 HIS 7 HB3 0.02 0.07 0.08 -0.04 3.20 3.33 2oqpA1 HIS 7 HD2 0.01 0.04 0.07 -0.04 6.97 7.04 2oqpA1 HIS 7 HE1 -0.00 0.08 0.02 -0.04 7.75 7.80 2oqpA1 MET 8 H -0.34 0.02 -0.25 -0.55 8.47 7.36 2oqpA1 MET 8 HA 0.10 0.04 0.28 -0.75 4.52 4.19 2oqpA1 MET 8 HB2 0.01 -0.02 0.07 -0.04 2.15 2.16 2oqpA1 MET 8 HB3 -0.09 0.14 0.03 -0.04 2.03 2.07 2oqpA1 MET 8 HG2 0.00 -0.06 -0.20 -0.04 2.63 2.33 2oqpA1 MET 8 HG3 0.02 0.04 -0.01 -0.04 2.56 2.56 2oqpA1 MET 8 HE3 -0.00 0.02 -0.04 -0.04 2.10 2.04 2oqpA1 ILE 9 H -0.07 0.45 -0.35 -0.55 8.25 7.72 2oqpA1 ILE 9 HA -0.01 -0.04 0.28 -0.75 4.18 3.66 2oqpA1 ILE 9 HB -0.02 0.28 0.13 -0.04 1.89 2.24 2oqpA1 ILE 9 HG12 -0.02 -0.06 -0.01 -0.04 1.49 1.36 2oqpA1 ILE 9 HG13 -0.05 0.02 -0.01 -0.04 1.21 1.13 2oqpA1 ILE 9 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 2oqpA1 ILE 9 HD13 -0.04 0.01 -0.13 -0.04 0.88 0.68 2oqpA1 ARG 10 H 0.03 0.42 -0.29 -0.55 8.46 8.07 2oqpA1 ARG 10 HA 0.05 0.01 0.40 -0.75 4.34 4.05 2oqpA1 ARG 10 HB2 0.07 -0.03 0.13 -0.04 1.90 2.03 2oqpA1 ARG 10 HB3 0.09 0.11 0.22 -0.04 1.80 2.18 2oqpA1 ARG 10 HG2 0.13 -0.03 -0.26 -0.04 1.67 1.47 2oqpA1 ARG 10 HG3 0.13 -0.01 -0.01 -0.04 1.67 1.75 2oqpA1 ARG 10 HD2 0.21 0.10 -0.05 -0.04 3.22 3.44 2oqpA1 ARG 10 HD3 0.10 -0.05 -0.00 -0.04 3.22 3.23 2oqpA1 MET 11 H 0.06 0.37 0.02 -0.55 8.47 8.37 2oqpA1 MET 11 HA 0.02 0.01 0.32 -0.75 4.52 4.11 2oqpA1 MET 11 HB2 0.04 0.02 0.19 -0.04 2.15 2.35 2oqpA1 MET 11 HB3 0.02 -0.02 -0.04 -0.04 2.03 1.95 2oqpA1 MET 11 HG2 0.03 -0.01 -0.09 -0.04 2.63 2.52 2oqpA1 MET 11 HG3 0.08 0.02 -0.02 -0.04 2.56 2.60 2oqpA1 MET 11 HE3 0.01 0.01 -0.04 -0.04 2.10 2.03 2oqpA1 ARG 12 H 0.01 0.47 -0.02 -0.55 8.46 8.36 2oqpA1 ARG 12 HA -0.02 -0.01 0.32 -0.75 4.34 3.88 2oqpA1 ARG 12 HB2 -0.01 -0.03 -0.02 -0.04 1.90 1.80 2oqpA1 ARG 12 HB3 -0.00 -0.03 0.03 -0.04 1.80 1.76 2oqpA1 ARG 12 HG2 -0.00 0.25 -0.01 -0.04 1.67 1.87 2oqpA1 ARG 12 HG3 -0.01 0.03 -0.09 -0.04 1.67 1.56 2oqpA1 ARG 12 HD2 -0.01 -0.03 -0.10 -0.04 3.22 3.04 2oqpA1 ARG 12 HD3 -0.01 -0.11 -0.37 -0.04 3.22 2.69 2oqpA1 GLN 13 H -0.00 0.59 -0.34 -0.55 8.47 8.17 2oqpA1 GLN 13 HA -0.02 -0.09 0.44 -0.75 4.36 3.93 2oqpA1 GLN 13 HB2 0.02 0.19 0.39 -0.04 2.15 2.71 2oqpA1 GLN 13 HB3 0.01 -0.11 0.04 -0.04 2.02 1.91 2oqpA1 GLN 13 HG2 0.00 -0.03 0.12 -0.04 2.40 2.45 2oqpA1 GLN 13 HG3 0.01 -0.09 -0.04 -0.04 2.39 2.23 2oqpA1 GLN 13 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 2oqpA1 GLN 13 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.62 2oqpA1 LEU 14 H -0.03 0.98 0.08 -0.55 8.37 8.85 2oqpA1 LEU 14 HA -0.13 -0.01 0.37 -0.75 4.35 3.83 2oqpA1 LEU 14 HB2 -0.09 0.18 0.22 -0.04 1.64 1.91 2oqpA1 LEU 14 HB3 -0.39 -0.08 -0.01 -0.04 1.64 1.13 2oqpA1 LEU 14 HG 0.19 -0.06 -0.04 -0.04 1.64 1.69 2oqpA1 LEU 14 HD13 -0.18 0.02 0.01 -0.04 0.93 0.73 2oqpA1 LEU 14 HD23 0.09 -0.02 -0.07 -0.04 0.89 0.85 2oqpA1 ILE 15 H -0.12 0.56 -0.09 -0.55 8.25 8.05 2oqpA1 ILE 15 HA -0.20 -0.03 0.50 -0.75 4.18 3.70 2oqpA1 ILE 15 HB -0.08 0.10 0.12 -0.04 1.89 1.99 2oqpA1 ILE 15 HG12 -0.10 -0.01 0.06 -0.04 1.49 1.39 2oqpA1 ILE 15 HG13 -0.20 -0.02 0.10 -0.04 1.21 1.04 2oqpA1 ILE 15 HG23 -0.08 -0.02 -0.02 -0.04 0.93 0.76 2oqpA1 ILE 15 HD13 -0.08 -0.02 -0.09 -0.04 0.88 0.65 2oqpA1 ASP 16 H -0.07 0.49 -0.30 -0.55 8.40 7.98 2oqpA1 ASP 16 HA -0.05 -0.00 0.46 -0.75 4.63 4.29 2oqpA1 ASP 16 HB2 -0.03 0.19 0.22 -0.04 2.71 3.05 2oqpA1 ASP 16 HB3 -0.02 -0.03 0.17 -0.04 2.70 2.77 2oqpA1 ILE 17 H -0.04 0.96 0.22 -0.55 8.25 8.83 2oqpA1 ILE 17 HA 0.01 -0.05 0.38 -0.75 4.18 3.76 2oqpA1 ILE 17 HB 0.01 -0.05 0.12 -0.04 1.89 1.93 2oqpA1 ILE 17 HG12 -0.02 -0.05 -0.08 -0.04 1.49 1.29 2oqpA1 ILE 17 HG13 -0.08 0.14 0.28 -0.04 1.21 1.50 2oqpA1 ILE 17 HG23 0.02 0.01 0.10 -0.04 0.93 1.01 2oqpA1 ILE 17 HD13 -0.05 -0.01 0.03 -0.04 0.88 0.80 2oqpA1 VAL 18 H -0.11 0.59 -0.32 -0.55 8.24 7.85 2oqpA1 VAL 18 HA -0.06 -0.01 0.36 -0.75 4.13 3.67 2oqpA1 VAL 18 HB -0.17 0.08 0.18 -0.04 2.12 2.17 2oqpA1 VAL 18 HG13 -0.13 -0.02 -0.11 -0.04 0.97 0.68 2oqpA1 VAL 18 HG23 -0.34 -0.04 0.07 -0.04 0.95 0.59 2oqpA1 ASP 19 H -0.08 0.63 -0.10 -0.55 8.40 8.30 2oqpA1 ASP 19 HA -0.06 -0.04 0.39 -0.75 4.63 4.17 2oqpA1 ASP 19 HB2 -0.07 0.07 0.18 -0.04 2.71 2.86 2oqpA1 ASP 19 HB3 -0.06 0.11 0.17 -0.04 2.70 2.88 2oqpA1 GLN 20 H -0.04 0.82 -0.24 -0.55 8.47 8.47 2oqpA1 GLN 20 HA -0.09 -0.01 0.40 -0.75 4.36 3.90 2oqpA1 GLN 20 HB2 0.00 0.14 -0.03 -0.04 2.15 2.22 2oqpA1 GLN 20 HB3 0.06 -0.01 0.05 -0.04 2.02 2.08 2oqpA1 GLN 20 HG2 0.06 -0.03 -0.07 -0.04 2.40 2.31 2oqpA1 GLN 20 HG3 0.08 -0.05 -0.04 -0.04 2.39 2.33 2oqpA1 GLN 20 HE21 -0.07 -0.03 -0.01 -0.04 6.97 6.82 2oqpA1 GLN 20 HE22 -0.05 -0.01 -0.04 -0.04 7.69 7.55 2oqpA1 LEU 21 H 0.04 1.15 0.14 -0.55 8.37 9.15 2oqpA1 LEU 21 HA 0.26 -0.03 0.38 -0.75 4.35 4.20 2oqpA1 LEU 21 HB2 0.10 -0.10 0.09 -0.04 1.64 1.69 2oqpA1 LEU 21 HB3 0.06 0.18 0.11 -0.04 1.64 1.95 2oqpA1 LEU 21 HG 0.09 -0.01 -0.11 -0.04 1.64 1.57 2oqpA1 LEU 21 HD13 0.07 0.01 -0.41 -0.04 0.93 0.55 2oqpA1 LEU 21 HD23 0.11 -0.02 -0.10 -0.04 0.89 0.84 2oqpA1 LYS 22 H -0.01 0.70 -0.28 -0.55 8.42 8.28 2oqpA1 LYS 22 HA 0.02 -0.04 0.33 -0.75 4.32 3.87 2oqpA1 LYS 22 HB2 -0.04 0.10 0.22 -0.04 1.87 2.11 2oqpA1 LYS 22 HB3 -0.03 -0.07 -0.01 -0.04 1.79 1.64 2oqpA1 LYS 22 HG2 0.00 -0.09 0.03 -0.04 1.46 1.36 2oqpA1 LYS 22 HG3 -0.02 0.13 -0.07 -0.04 1.46 1.46 2oqpA1 LYS 22 HD2 -0.02 -0.04 0.00 -0.04 1.69 1.60 2oqpA1 LYS 22 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2oqpA1 LYS 22 HE2 -0.05 -0.03 -0.17 -0.04 2.99 2.69 2oqpA1 LYS 22 HE3 -0.05 0.05 -0.27 -0.04 2.99 2.68 2oqpA1 ASN 23 H -0.13 0.67 -0.17 -0.55 8.53 8.35 2oqpA1 ASN 23 HA -0.13 -0.03 0.35 -0.75 4.76 4.19 2oqpA1 ASN 23 HB2 -0.24 0.14 0.19 -0.04 2.88 2.93 2oqpA1 ASN 23 HB3 -0.68 0.10 0.03 -0.04 2.79 2.20 2oqpA1 ASN 23 HD21 -0.59 0.02 -0.04 -0.04 7.03 6.39 2oqpA1 ASN 23 HD22 -0.19 -0.05 0.01 -0.04 7.74 7.47 2oqpA1 TYR 24 H -0.02 0.40 -1.07 -0.55 8.29 7.05 2oqpA1 TYR 24 HA 0.00 0.08 0.83 -0.75 4.56 4.72 2oqpA1 TYR 24 HB2 0.01 0.25 0.15 -0.04 3.06 3.42 2oqpA1 TYR 24 HB3 0.01 -0.18 0.21 -0.04 2.98 2.97 2oqpA1 TYR 24 HD2 0.00 -0.00 -0.07 -0.04 7.15 7.04 2oqpA1 TYR 24 HE2 0.00 -0.02 -0.08 -0.04 6.85 6.71 2oqpA1 VAL 25 H 0.04 0.60 -0.22 -0.55 8.24 8.11 2oqpA1 VAL 25 HA 0.06 0.04 0.34 -0.75 4.13 3.82 2oqpA1 VAL 25 HB 0.02 0.07 0.15 -0.04 2.12 2.32 2oqpA1 VAL 25 HG13 0.02 -0.03 -0.10 -0.04 0.97 0.82 2oqpA1 VAL 25 HG23 0.02 0.01 0.11 -0.04 0.95 1.05 2oqpA1 ASN 26 H 0.07 0.15 -0.40 -0.55 8.53 7.80 2oqpA1 ASN 26 HA 0.03 0.07 0.33 -0.75 4.76 4.43 2oqpA1 ASN 26 HB2 0.05 0.03 0.07 -0.04 2.88 2.99 2oqpA1 ASN 26 HB3 0.07 -0.02 -0.07 -0.04 2.79 2.72 2oqpA1 ASN 26 HD21 0.02 0.01 0.05 -0.04 7.03 7.07 2oqpA1 ASN 26 HD22 0.02 0.01 0.29 -0.04 7.74 8.02 2oqpA1 ASP 27 H 0.08 0.94 -0.64 -0.55 8.40 8.23 2oqpA1 ASP 27 HA 0.02 0.10 0.89 -0.75 4.63 4.89 2oqpA1 ASP 27 HB2 0.05 0.32 0.17 -0.04 2.71 3.21 2oqpA1 ASP 27 HB3 -0.00 -0.15 0.14 -0.04 2.70 2.65 2oqpA1 LEU 28 H 0.03 0.53 -0.21 -0.55 8.37 8.18 2oqpA1 LEU 28 HA 0.04 0.18 1.09 -0.75 4.35 4.90 2oqpA1 LEU 28 HB2 0.05 0.23 0.24 -0.04 1.64 2.11 2oqpA1 LEU 28 HB3 0.05 -0.08 -0.01 -0.04 1.64 1.56 2oqpA1 LEU 28 HG 0.08 0.08 -0.32 -0.04 1.64 1.44 2oqpA1 LEU 28 HD13 0.07 -0.02 -0.19 -0.04 0.93 0.75 2oqpA1 LEU 28 HD23 0.08 0.04 -0.08 -0.04 0.89 0.90 2oqpA1 VAL 29 H 0.02 0.56 0.19 -0.55 8.24 8.46 2oqpA1 VAL 29 HA -0.01 0.14 0.64 -0.75 4.13 4.15 2oqpA1 VAL 29 HB -0.00 -0.08 -0.73 -0.04 2.12 1.26 2oqpA1 VAL 29 HG13 -0.02 0.04 -0.23 -0.04 0.97 0.73 2oqpA1 VAL 29 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.82 2oqpA1 PRO 30 HA -0.06 0.01 0.61 -0.51 4.44 4.49 2oqpA1 PRO 30 HB2 -0.10 0.01 0.07 -0.04 2.28 2.22 2oqpA1 PRO 30 HB3 -0.05 -0.03 0.12 -0.04 2.02 2.02 2oqpA1 PRO 30 HG2 -0.06 0.02 0.15 -0.04 2.03 2.10 2oqpA1 PRO 30 HG3 -0.03 0.03 0.13 -0.04 2.03 2.12 2oqpA1 PRO 30 HD2 -0.04 0.08 0.20 -0.04 3.68 3.88 2oqpA1 PRO 30 HD3 -0.02 0.26 0.34 -0.04 3.65 4.18 2oqpA1 GLU 31 H -0.11 0.27 0.30 -0.55 8.60 8.52 2oqpA1 GLU 31 HA -0.33 0.12 0.74 -0.75 4.29 4.08 2oqpA1 GLU 31 HB2 -0.08 0.07 -0.11 -0.04 2.09 1.93 2oqpA1 GLU 31 HB3 -0.07 0.09 -0.07 -0.04 1.99 1.89 2oqpA1 GLU 31 HG2 -0.13 0.15 0.05 -0.04 2.34 2.37 2oqpA1 GLU 31 HG3 -0.06 -0.02 -0.24 -0.04 2.34 1.98 2oqpA1 PHE 32 H -0.23 0.12 0.09 -0.55 8.34 7.77 2oqpA1 PHE 32 HA -0.06 0.02 0.46 -0.75 4.62 4.29 2oqpA1 PHE 32 HB2 -0.06 0.03 0.22 -0.04 3.15 3.30 2oqpA1 PHE 32 HB3 -0.06 -0.00 0.05 -0.04 3.06 3.01 2oqpA1 PHE 32 HD2 -0.03 0.01 0.02 -0.04 7.28 7.24 2oqpA1 PHE 32 HE2 -0.02 -0.00 -0.02 -0.04 7.38 7.31 2oqpA1 PHE 32 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 2oqpA1 LEU 33 H -0.06 0.40 0.46 -0.55 8.37 8.62 2oqpA1 LEU 33 HA -0.24 0.30 0.96 -0.75 4.35 4.61 2oqpA1 LEU 33 HB2 -0.29 0.09 0.06 -0.04 1.64 1.46 2oqpA1 LEU 33 HB3 -0.93 -0.03 -0.11 -0.04 1.64 0.52 2oqpA1 LEU 33 HG -0.81 -0.03 -0.09 -0.04 1.64 0.68 2oqpA1 LEU 33 HD13 -0.17 0.02 -0.27 -0.04 0.93 0.47 2oqpA1 LEU 33 HD23 -0.25 -0.06 -0.16 -0.04 0.89 0.38 2oqpA1 PRO 34 HA -0.09 0.05 0.42 -0.51 4.44 4.31 2oqpA1 PRO 34 HB2 -0.14 -0.03 -0.08 -0.04 2.28 1.99 2oqpA1 PRO 34 HB3 -0.08 -0.02 -0.04 -0.04 2.02 1.84 2oqpA1 PRO 34 HG2 -0.19 0.24 0.14 -0.04 2.03 2.17 2oqpA1 PRO 34 HG3 -0.12 0.00 0.02 -0.04 2.03 1.89 2oqpA1 PRO 34 HD2 -0.42 0.10 0.24 -0.04 3.68 3.56 2oqpA1 PRO 34 HD3 -0.19 0.25 0.23 -0.04 3.65 3.91 2oqpA1 ALA 35 H -0.06 0.35 0.06 -0.55 8.40 8.21 2oqpA1 ALA 35 HA -0.33 0.23 0.75 -0.75 4.34 4.23 2oqpA1 ALA 35 HB3 0.10 -0.00 -0.11 -0.04 1.41 1.35 2oqpA1 PRO 36 HA -0.97 0.04 0.53 -0.51 4.44 3.53 2oqpA1 PRO 36 HB2 -0.20 -0.04 -0.10 -0.04 2.28 1.90 2oqpA1 PRO 36 HB3 -0.11 0.06 0.01 -0.04 2.02 1.93 2oqpA1 PRO 36 HG2 0.07 -0.01 0.00 -0.04 2.03 2.05 2oqpA1 PRO 36 HG3 -0.20 0.06 0.02 -0.04 2.03 1.87 2oqpA1 PRO 36 HD2 -0.80 0.10 0.06 -0.04 3.68 3.00 2oqpA1 PRO 36 HD3 -0.70 0.23 -0.10 -0.04 3.65 3.04 2oqpA1 GLU 37 H -0.71 0.18 0.19 -0.55 8.60 7.72 2oqpA1 GLU 37 HA -0.11 0.10 0.74 -0.75 4.29 4.27 2oqpA1 GLU 37 HB2 -0.11 0.06 0.14 -0.04 2.09 2.14 2oqpA1 GLU 37 HB3 -0.06 0.00 0.05 -0.04 1.99 1.94 2oqpA1 GLU 37 HG2 -0.02 -0.02 0.01 -0.04 2.34 2.26 2oqpA1 GLU 37 HG3 -0.02 0.03 -0.07 -0.04 2.34 2.25 2oqpA1 ASP 38 H -0.05 0.14 0.08 -0.55 8.40 8.02 2oqpA1 ASP 38 HA -0.01 -0.00 0.37 -0.75 4.63 4.23 2oqpA1 ASP 38 HB2 -0.01 -0.06 -0.24 -0.04 2.71 2.36 2oqpA1 ASP 38 HB3 0.01 0.14 0.27 -0.04 2.70 3.08 2oqpA1 VAL 39 H 0.00 0.12 0.06 -0.55 8.24 7.88 2oqpA1 VAL 39 HA 0.08 0.24 0.81 -0.75 4.13 4.50 2oqpA1 VAL 39 HB 0.07 -0.13 -0.12 -0.04 2.12 1.89 2oqpA1 VAL 39 HG13 0.08 0.05 -0.22 -0.04 0.97 0.83 2oqpA1 VAL 39 HG23 0.02 0.02 -0.03 -0.04 0.95 0.92 2oqpA1 GLU 40 H 0.10 0.14 0.06 -0.55 8.60 8.35 2oqpA1 GLU 40 HA 0.06 0.13 0.30 -0.75 4.29 4.02 2oqpA1 GLU 40 HB2 0.08 0.10 0.08 -0.04 2.09 2.31 2oqpA1 GLU 40 HB3 0.09 -0.01 -0.12 -0.04 1.99 1.91 2oqpA1 GLU 40 HG2 0.07 -0.22 -0.11 -0.04 2.34 2.05 2oqpA1 GLU 40 HG3 0.06 -0.04 0.11 -0.04 2.34 2.42 2oqpA1 THR 41 H 0.06 0.16 0.11 -0.55 8.28 8.06 2oqpA1 THR 41 HA 0.05 0.12 0.39 -0.75 4.39 4.20 2oqpA1 THR 41 HB 0.06 -0.03 0.14 -0.04 4.32 4.44 2oqpA1 THR 41 HG23 0.08 0.01 -0.13 -0.04 1.22 1.14 2oqpA1 ASN 42 H 0.10 0.10 -0.35 -0.55 8.53 7.83 2oqpA1 ASN 42 HA 0.20 0.24 0.89 -0.75 4.76 5.33 2oqpA1 ASN 42 HB2 0.15 -0.00 0.02 -0.04 2.88 3.01 2oqpA1 ASN 42 HB3 0.23 0.01 0.17 -0.04 2.79 3.16 2oqpA1 ASN 42 HD21 0.34 -0.03 0.04 -0.04 7.03 7.35 2oqpA1 ASN 42 HD22 0.29 0.05 0.01 -0.04 7.74 8.04 2oqpA1 CYS 43 H 0.07 0.42 -0.34 -0.55 8.50 8.11 2oqpA1 CYS 43 HA 0.15 0.24 0.91 -0.75 4.58 5.13 2oqpA1 CYS 43 HB2 0.10 0.04 -0.04 -0.04 2.97 3.02 2oqpA1 CYS 43 HB3 0.12 0.02 -0.08 -0.04 2.97 2.99 2oqpA1 GLU 44 H 0.01 0.32 0.03 -0.55 8.60 8.41 2oqpA1 GLU 44 HA 0.06 0.07 0.30 -0.75 4.29 3.97 2oqpA1 GLU 44 HB2 -0.14 0.11 0.16 -0.04 2.09 2.17 2oqpA1 GLU 44 HB3 -0.44 0.03 -0.00 -0.04 1.99 1.54 2oqpA1 GLU 44 HG2 0.02 -0.02 0.08 -0.04 2.34 2.38 2oqpA1 GLU 44 HG3 -0.09 0.08 0.14 -0.04 2.34 2.43 2oqpA1 TRP 45 H 0.05 0.02 -0.68 -0.55 7.97 6.81 2oqpA1 TRP 45 HA 0.05 0.09 0.43 -0.75 4.62 4.43 2oqpA1 TRP 45 HB2 0.03 -0.11 0.00 -0.04 3.23 3.12 2oqpA1 TRP 45 HB3 0.02 0.43 0.07 -0.04 3.23 3.70 2oqpA1 TRP 45 HD1 -0.04 -0.05 0.00 -0.04 7.22 7.09 2oqpA1 TRP 45 HE1 -0.87 0.03 0.01 -0.04 10.20 9.33 2oqpA1 TRP 45 HE3 -0.23 0.01 0.09 -0.04 7.59 7.42 2oqpA1 TRP 45 HZ2 -0.30 0.03 0.01 -0.04 7.44 7.13 2oqpA1 TRP 45 HZ3 -0.65 0.03 0.03 -0.04 7.13 6.50 2oqpA1 TRP 45 HH2 -0.22 -0.02 0.00 -0.04 7.19 6.92 2oqpA1 SER 46 H 0.29 0.13 -0.07 -0.55 8.46 8.26 2oqpA1 SER 46 HA 0.21 0.02 0.26 -0.75 4.49 4.22 2oqpA1 SER 46 HB2 0.13 -0.01 0.03 -0.04 3.95 4.06 2oqpA1 SER 46 HB3 0.16 -0.05 0.08 -0.04 3.93 4.08 2oqpA1 ALA 47 H 0.22 0.32 -0.79 -0.55 8.40 7.61 2oqpA1 ALA 47 HA 0.13 0.05 0.62 -0.75 4.34 4.39 2oqpA1 ALA 47 HB3 0.17 -0.01 -0.08 -0.04 1.41 1.46 2oqpA1 PHE 48 H 0.41 0.63 0.11 -0.55 8.34 8.93 2oqpA1 PHE 48 HA 0.40 -0.02 0.37 -0.75 4.62 4.61 2oqpA1 PHE 48 HB2 0.21 -0.03 0.23 -0.04 3.15 3.52 2oqpA1 PHE 48 HB3 0.33 0.21 0.19 -0.04 3.06 3.75 2oqpA1 PHE 48 HD2 0.21 -0.04 -0.09 -0.04 7.28 7.32 2oqpA1 PHE 48 HE2 0.15 0.01 -0.39 -0.04 7.38 7.11 2oqpA1 PHE 48 HZ 0.18 -0.03 -0.15 -0.04 7.32 7.28 2oqpA1 SER 49 H 0.27 0.18 -0.84 -0.55 8.46 7.52 2oqpA1 SER 49 HA 0.12 0.18 0.58 -0.75 4.49 4.62 2oqpA1 SER 49 HB2 0.19 0.05 0.06 -0.04 3.95 4.20 2oqpA1 SER 49 HB3 0.12 0.14 0.05 -0.04 3.93 4.20 2oqpA1 CYS 50 H 0.03 0.42 -0.03 -0.55 8.50 8.38 2oqpA1 CYS 50 HA -0.08 -0.04 0.38 -0.75 4.58 4.09 2oqpA1 CYS 50 HB2 -0.19 0.21 0.17 -0.04 2.97 3.11 2oqpA1 CYS 50 HB3 -0.29 0.04 -0.12 -0.04 2.97 2.56 2oqpA1 PHE 51 H -0.09 0.27 -0.64 -0.55 8.34 7.33 2oqpA1 PHE 51 HA 0.00 0.14 0.61 -0.75 4.62 4.62 2oqpA1 PHE 51 HB2 -0.97 0.25 0.08 -0.04 3.15 2.46 2oqpA1 PHE 51 HB3 -2.31 -0.01 0.10 -0.04 3.06 0.80 2oqpA1 PHE 51 HD2 -0.67 0.03 -0.05 -0.04 7.28 6.56 2oqpA1 PHE 51 HE2 -0.04 -0.01 0.00 -0.04 7.38 7.29 2oqpA1 PHE 51 HZ 0.02 -0.02 -0.11 -0.04 7.32 7.17 2oqpA1 GLN 52 H -0.06 0.40 -0.39 -0.55 8.47 7.88 2oqpA1 GLN 52 HA 0.00 0.22 0.78 -0.75 4.36 4.61 2oqpA1 GLN 52 HB2 -0.00 0.01 0.30 -0.04 2.15 2.41 2oqpA1 GLN 52 HB3 0.03 -0.09 0.03 -0.04 2.02 1.95 2oqpA1 GLN 52 HG2 0.03 -0.05 0.09 -0.04 2.40 2.43 2oqpA1 GLN 52 HG3 0.01 0.34 0.04 -0.04 2.39 2.73 2oqpA1 GLN 52 HE21 0.05 -0.02 -0.12 -0.04 6.97 6.83 2oqpA1 GLN 52 HE22 0.06 -0.08 -0.09 -0.04 7.69 7.54 2oqpA1 LYS 53 H -0.02 0.48 0.14 -0.55 8.42 8.46 2oqpA1 LYS 53 HA -0.00 0.07 0.42 -0.75 4.32 4.05 2oqpA1 LYS 53 HB2 -0.02 -0.04 0.08 -0.04 1.87 1.86 2oqpA1 LYS 53 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.83 2oqpA1 LYS 53 HG2 -0.06 0.05 0.03 -0.04 1.46 1.44 2oqpA1 LYS 53 HG3 -0.07 0.08 -0.36 -0.04 1.46 1.08 2oqpA1 LYS 53 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 2oqpA1 LYS 53 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.52 2oqpA1 LYS 53 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.87 2oqpA1 LYS 53 HE3 -0.03 0.06 -0.03 -0.04 2.99 2.95 2oqpA1 ALA 54 H -0.06 0.11 -0.67 -0.55 8.40 7.23 2oqpA1 ALA 54 HA -0.23 -0.01 0.34 -0.75 4.34 3.68 2oqpA1 ALA 54 HB3 -0.36 -0.00 -0.06 -0.04 1.41 0.94 2oqpA1 GLN 55 H 0.04 0.24 -0.50 -0.55 8.47 7.70 2oqpA1 GLN 55 HA 0.05 -0.01 0.27 -0.75 4.36 3.91 2oqpA1 GLN 55 HB2 0.00 0.01 -0.12 -0.04 2.15 2.00 2oqpA1 GLN 55 HB3 -0.03 0.27 -0.05 -0.04 2.02 2.17 2oqpA1 GLN 55 HG2 0.01 -0.06 -0.31 -0.04 2.40 2.00 2oqpA1 GLN 55 HG3 0.02 -0.04 -0.13 -0.04 2.39 2.20 2oqpA1 GLN 55 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.83 2oqpA1 GLN 55 HE22 0.00 -0.05 -0.04 -0.04 7.69 7.56 2oqpA1 LEU 56 H 0.13 0.12 0.01 -0.55 8.37 8.08 2oqpA1 LEU 56 HA 0.14 0.09 0.44 -0.75 4.35 4.27 2oqpA1 LEU 56 HB2 0.31 0.05 -0.00 -0.04 1.64 1.96 2oqpA1 LEU 56 HB3 0.15 -0.04 0.08 -0.04 1.64 1.78 2oqpA1 LEU 56 HG 0.15 -0.03 -0.11 -0.04 1.64 1.61 2oqpA1 LEU 56 HD13 0.08 -0.02 -0.36 -0.04 0.93 0.59 2oqpA1 LEU 56 HD23 0.19 0.03 -0.08 -0.04 0.89 0.99 2oqpA1 LYS 57 H 0.04 0.25 0.23 -0.55 8.42 8.38 2oqpA1 LYS 57 HA 0.03 0.11 0.92 -0.75 4.32 4.63 2oqpA1 LYS 57 HB2 0.00 0.14 -0.05 -0.04 1.87 1.93 2oqpA1 LYS 57 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 2oqpA1 LYS 57 HG2 -0.00 -0.01 -0.05 -0.04 1.46 1.35 2oqpA1 LYS 57 HG3 0.01 0.06 -0.01 -0.04 1.46 1.48 2oqpA1 LYS 57 HD2 0.02 0.06 -0.02 -0.04 1.69 1.70 2oqpA1 LYS 57 HD3 0.01 0.02 -0.05 -0.04 1.68 1.61 2oqpA1 LYS 57 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2oqpA1 LYS 57 HE3 0.01 -0.07 0.04 -0.04 2.99 2.93 2oqpA1 SER 58 H 0.02 0.13 0.16 -0.55 8.46 8.21 2oqpA1 SER 58 HA 0.03 0.21 0.91 -0.75 4.49 4.89 2oqpA1 SER 58 HB2 0.00 -0.26 0.13 -0.04 3.95 3.79 2oqpA1 SER 58 HB3 0.02 0.14 0.20 -0.04 3.93 4.26 2oqpA1 ALA 59 H 0.01 0.12 -0.68 -0.55 8.40 7.30 2oqpA1 ALA 59 HA -0.00 0.10 0.16 -0.75 4.34 3.84 2oqpA1 ALA 59 HB3 0.00 0.01 -0.10 -0.04 1.41 1.29 2oqpA1 ASN 60 H -0.00 -0.07 -0.70 -0.55 8.53 7.21 2oqpA1 ASN 60 HA -0.01 -0.21 0.26 -0.75 4.76 4.04 2oqpA1 ASN 60 HB2 -0.00 0.21 0.09 -0.04 2.88 3.14 2oqpA1 ASN 60 HB3 -0.01 -0.08 0.09 -0.04 2.79 2.75 2oqpA1 ASN 60 HD21 -0.00 -0.01 -0.08 -0.04 7.03 6.89 2oqpA1 ASN 60 HD22 0.00 -0.10 0.01 -0.04 7.74 7.61 2oqpA1 THR 61 H -0.01 -0.10 -0.07 -0.55 8.28 7.55 2oqpA1 THR 61 HA -0.01 0.26 0.79 -0.75 4.39 4.67 2oqpA1 THR 61 HB -0.00 0.02 0.10 -0.04 4.32 4.40 2oqpA1 THR 61 HG23 -0.00 0.02 -0.32 -0.04 1.22 0.88 2oqpA1 GLY 62 H -0.02 -0.16 -0.02 -0.55 8.43 7.69 2oqpA1 GLY 62 HA2 -0.02 -0.10 0.37 -0.51 4.01 3.75 2oqpA1 GLY 62 HA3 -0.01 0.28 0.67 -0.51 4.01 4.44 2oqpA1 ASN 63 H -0.04 -0.00 0.03 -0.55 8.53 7.98 2oqpA1 ASN 63 HA -0.03 0.13 0.35 -0.75 4.76 4.46 2oqpA1 ASN 63 HB2 -0.02 -0.04 -0.40 -0.04 2.88 2.38 2oqpA1 ASN 63 HB3 -0.03 -0.01 0.08 -0.04 2.79 2.79 2oqpA1 ASN 63 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.92 2oqpA1 ASN 63 HD22 0.01 -0.01 0.03 -0.04 7.74 7.74 2oqpA1 ASN 64 H -0.08 0.24 -0.02 -0.55 8.53 8.12 2oqpA1 ASN 64 HA -0.28 0.24 0.98 -0.75 4.76 4.95 2oqpA1 ASN 64 HB2 -0.26 0.09 0.18 -0.04 2.88 2.84 2oqpA1 ASN 64 HB3 -1.12 0.05 0.16 -0.04 2.79 1.84 2oqpA1 ASN 64 HD21 -0.32 0.06 -0.20 -0.04 7.03 6.53 2oqpA1 ASN 64 HD22 -0.01 0.07 -0.14 -0.04 7.74 7.62 2oqpA1 GLU 65 H -0.08 0.03 -0.25 -0.55 8.60 7.75 2oqpA1 GLU 65 HA -0.05 0.22 0.62 -0.75 4.29 4.33 2oqpA1 GLU 65 HB2 -0.03 -0.19 0.11 -0.04 2.09 1.94 2oqpA1 GLU 65 HB3 -0.03 -0.01 0.15 -0.04 1.99 2.05 2oqpA1 GLU 65 HG2 -0.02 0.05 0.06 -0.04 2.34 2.39 2oqpA1 GLU 65 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 2oqpA1 ARG 66 H -0.05 0.09 0.06 -0.55 8.46 8.01 2oqpA1 ARG 66 HA -0.02 0.14 0.36 -0.75 4.34 4.07 2oqpA1 ARG 66 HB2 -0.02 0.03 0.11 -0.04 1.90 1.98 2oqpA1 ARG 66 HB3 -0.04 -0.02 0.08 -0.04 1.80 1.78 2oqpA1 ARG 66 HG2 -0.02 0.03 -0.04 -0.04 1.67 1.61 2oqpA1 ARG 66 HG3 -0.02 0.03 -0.30 -0.04 1.67 1.34 2oqpA1 ARG 66 HD2 -0.01 -0.02 0.11 -0.04 3.22 3.26 2oqpA1 ARG 66 HD3 -0.01 0.01 0.02 -0.04 3.22 3.21 2oqpA1 ILE 67 H -0.11 -0.01 -0.39 -0.55 8.25 7.19 2oqpA1 ILE 67 HA -0.05 0.12 0.37 -0.75 4.18 3.87 2oqpA1 ILE 67 HB -0.18 -0.03 0.07 -0.04 1.89 1.72 2oqpA1 ILE 67 HG12 -0.04 0.00 0.03 -0.04 1.49 1.44 2oqpA1 ILE 67 HG13 -0.08 0.03 -0.00 -0.04 1.21 1.12 2oqpA1 ILE 67 HG23 -0.55 0.01 -0.10 -0.04 0.93 0.24 2oqpA1 ILE 67 HD13 0.07 0.02 -0.13 -0.04 0.88 0.79 2oqpA1 ILE 68 H -0.12 0.30 -0.35 -0.55 8.25 7.53 2oqpA1 ILE 68 HA 0.02 0.01 0.38 -0.75 4.18 3.84 2oqpA1 ILE 68 HB -0.04 0.20 0.39 -0.04 1.89 2.39 2oqpA1 ILE 68 HG12 0.04 0.10 0.10 -0.04 1.49 1.69 2oqpA1 ILE 68 HG13 0.07 -0.09 0.09 -0.04 1.21 1.25 2oqpA1 ILE 68 HG23 0.02 -0.03 -0.09 -0.04 0.93 0.79 2oqpA1 ILE 68 HD13 -0.01 -0.06 0.14 -0.04 0.88 0.92 2oqpA1 ASN 69 H -0.02 0.33 -0.56 -0.55 8.53 7.73 2oqpA1 ASN 69 HA 0.02 0.02 0.35 -0.75 4.76 4.39 2oqpA1 ASN 69 HB2 -0.00 -0.04 0.16 -0.04 2.88 2.96 2oqpA1 ASN 69 HB3 0.00 0.13 0.04 -0.04 2.79 2.93 2oqpA1 ASN 69 HD21 0.00 -0.00 0.03 -0.04 7.03 7.02 2oqpA1 ASN 69 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 2oqpA1 VAL 70 H 0.01 0.93 -0.48 -0.55 8.24 8.16 2oqpA1 VAL 70 HA 0.02 0.03 0.54 -0.75 4.13 3.98 2oqpA1 VAL 70 HB 0.03 -0.08 0.09 -0.04 2.12 2.12 2oqpA1 VAL 70 HG13 0.00 -0.08 0.10 -0.04 0.97 0.96 2oqpA1 VAL 70 HG23 0.04 -0.10 -0.05 -0.04 0.95 0.81 2oqpA1 SER 71 H 0.04 0.51 -0.01 -0.55 8.46 8.46 2oqpA1 SER 71 HA 0.04 0.04 0.60 -0.75 4.49 4.42 2oqpA1 SER 71 HB2 0.07 0.14 0.20 -0.04 3.95 4.32 2oqpA1 SER 71 HB3 0.06 -0.01 -0.02 -0.04 3.93 3.92 2oqpA1 ILE 72 H 0.05 0.46 -0.02 -0.55 8.25 8.19 2oqpA1 ILE 72 HA 0.08 0.03 0.37 -0.75 4.18 3.91 2oqpA1 ILE 72 HB 0.04 0.02 0.14 -0.04 1.89 2.06 2oqpA1 ILE 72 HG12 0.07 0.08 0.06 -0.04 1.49 1.65 2oqpA1 ILE 72 HG13 0.05 0.05 -0.05 -0.04 1.21 1.23 2oqpA1 ILE 72 HG23 0.05 0.00 -0.08 -0.04 0.93 0.86 2oqpA1 ILE 72 HD13 0.03 0.04 -0.00 -0.04 0.88 0.91 2oqpA1 LYS 73 H 0.04 0.41 -0.20 -0.55 8.42 8.11 2oqpA1 LYS 73 HA 0.05 0.04 0.31 -0.75 4.32 3.96 2oqpA1 LYS 73 HB2 0.04 0.07 0.13 -0.04 1.87 2.06 2oqpA1 LYS 73 HB3 0.04 -0.02 -0.01 -0.04 1.79 1.75 2oqpA1 LYS 73 HG2 0.03 -0.03 0.06 -0.04 1.46 1.48 2oqpA1 LYS 73 HG3 0.03 0.21 0.13 -0.04 1.46 1.79 2oqpA1 LYS 73 HD2 0.02 -0.02 0.02 -0.04 1.69 1.68 2oqpA1 LYS 73 HD3 0.03 -0.01 0.01 -0.04 1.68 1.66 2oqpA1 LYS 73 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2oqpA1 LYS 73 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 2oqpA1 LYS 74 H 0.05 0.24 -0.23 -0.55 8.42 7.92 2oqpA1 LYS 74 HA 0.06 0.01 0.29 -0.75 4.32 3.93 2oqpA1 LYS 74 HB2 0.03 0.09 0.16 -0.04 1.87 2.11 2oqpA1 LYS 74 HB3 0.03 0.01 0.02 -0.04 1.79 1.80 2oqpA1 LYS 74 HG2 0.03 -0.04 -0.10 -0.04 1.46 1.31 2oqpA1 LYS 74 HG3 0.05 0.00 0.01 -0.04 1.46 1.48 2oqpA1 LYS 74 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 2oqpA1 LYS 74 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.62 2oqpA1 LYS 74 HE2 0.04 0.00 -0.03 -0.04 2.99 2.95 2oqpA1 LYS 74 HE3 0.03 0.06 0.04 -0.04 2.99 3.08 2oqpA1 LEU 75 H 0.06 0.78 0.01 -0.55 8.37 8.67 2oqpA1 LEU 75 HA 0.13 -0.10 0.37 -0.75 4.35 4.00 2oqpA1 LEU 75 HB2 0.11 -0.14 0.07 -0.04 1.64 1.63 2oqpA1 LEU 75 HB3 0.11 0.05 0.18 -0.04 1.64 1.93 2oqpA1 LEU 75 HG 0.23 0.14 -0.06 -0.04 1.64 1.91 2oqpA1 LEU 75 HD13 0.20 -0.03 0.00 -0.04 0.93 1.06 2oqpA1 LEU 75 HD23 0.18 -0.02 -0.01 -0.04 0.89 1.00 2oqpA1 LYS 76 H 0.09 0.82 -0.45 -0.55 8.42 8.32 2oqpA1 LYS 76 HA 0.07 0.04 0.63 -0.75 4.32 4.31 2oqpA1 LYS 76 HB2 0.07 0.15 0.14 -0.04 1.87 2.20 2oqpA1 LYS 76 HB3 0.06 -0.14 0.22 -0.04 1.79 1.89 2oqpA1 LYS 76 HG2 0.05 0.07 0.09 -0.04 1.46 1.63 2oqpA1 LYS 76 HG3 0.08 -0.07 0.04 -0.04 1.46 1.47 2oqpA1 LYS 76 HD2 0.05 -0.10 -0.01 -0.04 1.69 1.59 2oqpA1 LYS 76 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.61 2oqpA1 LYS 76 HE2 0.04 0.10 0.00 -0.04 2.99 3.09 2oqpA1 LYS 76 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 2oqpA1 ARG 77 H 0.11 0.50 -0.32 -0.55 8.46 8.19 2oqpA1 ARG 77 HA 0.16 0.03 0.75 -0.75 4.34 4.52 2oqpA1 ARG 77 HB2 0.24 0.08 0.10 -0.04 1.90 2.28 2oqpA1 ARG 77 HB3 0.48 -0.05 -0.09 -0.04 1.80 2.09 2oqpA1 ARG 77 HG2 0.12 0.15 0.07 -0.04 1.67 1.97 2oqpA1 ARG 77 HG3 0.17 -0.16 0.01 -0.04 1.67 1.65 2oqpA1 ARG 77 HD2 0.12 -0.11 0.04 -0.04 3.22 3.23 2oqpA1 ARG 77 HD3 0.17 -0.07 0.18 -0.04 3.22 3.46 2oqpA1 LYS 78 H 0.18 0.05 0.18 -0.55 8.42 8.28 2oqpA1 LYS 78 HA 0.26 0.15 0.60 -0.75 4.32 4.58 2oqpA1 LYS 78 HB2 0.11 -0.06 0.15 -0.04 1.87 2.04 2oqpA1 LYS 78 HB3 0.11 0.04 0.00 -0.04 1.79 1.90 2oqpA1 LYS 78 HG2 0.13 0.06 0.02 -0.04 1.46 1.63 2oqpA1 LYS 78 HG3 0.09 -0.03 0.01 -0.04 1.46 1.49 2oqpA1 LYS 78 HD2 0.06 -0.09 0.00 -0.04 1.69 1.62 2oqpA1 LYS 78 HD3 0.08 0.09 -0.01 -0.04 1.68 1.81 2oqpA1 LYS 78 HE2 0.08 0.07 0.01 -0.04 2.99 3.11 2oqpA1 LYS 78 HE3 0.07 -0.00 -0.00 -0.04 2.99 3.01 2oqpA1 PRO 79 HA -0.13 0.10 0.43 -0.51 4.44 4.34 2oqpA1 PRO 79 HB2 0.05 0.11 -0.11 -0.04 2.28 2.29 2oqpA1 PRO 79 HB3 0.37 0.00 0.04 -0.04 2.02 2.39 2oqpA1 PRO 79 HG2 0.15 0.22 -0.10 -0.04 2.03 2.26 2oqpA1 PRO 79 HG3 0.34 -0.02 0.00 -0.04 2.03 2.32 2oqpA1 PRO 79 HD2 0.16 0.03 0.12 -0.04 3.68 3.94 2oqpA1 PRO 79 HD3 0.32 0.20 0.20 -0.04 3.65 4.33 2oqpA1 PRO 80 HA -0.16 0.04 0.50 -0.51 4.44 4.30 2oqpA1 PRO 80 HB2 -0.49 -0.02 0.14 -0.04 2.28 1.87 2oqpA1 PRO 80 HB3 -0.35 -0.02 0.09 -0.04 2.02 1.70 2oqpA1 PRO 80 HG2 -1.85 0.02 0.12 -0.04 2.03 0.28 2oqpA1 PRO 80 HG3 -1.70 0.00 0.08 -0.04 2.03 0.38 2oqpA1 PRO 80 HD2 -0.49 0.16 0.13 -0.04 3.68 3.44 2oqpA1 PRO 80 HD3 -0.32 0.11 0.17 -0.04 3.65 3.57 2oqpA1 SER 81 H -0.07 0.30 0.11 -0.55 8.46 8.26 2oqpA1 SER 81 HA -0.04 -0.00 0.30 -0.75 4.49 3.99 2oqpA1 SER 81 HB2 -0.12 0.23 -0.18 -0.04 3.95 3.84 2oqpA1 SER 81 HB3 -0.06 -0.06 -0.04 -0.04 3.93 3.73 2oqpA1 THR 82 H -0.02 0.06 0.03 -0.55 8.28 7.80 2oqpA1 THR 82 HA 0.00 0.01 0.33 -0.75 4.39 3.98 2oqpA1 THR 82 HB -0.02 -0.01 0.06 -0.04 4.32 4.31 2oqpA1 THR 82 HG23 -0.06 0.17 -0.54 -0.04 1.22 0.75 2oqpA1 ASN 83 H -0.03 0.03 -0.04 -0.55 8.53 7.95 2oqpA1 ASN 83 HA 0.06 0.12 0.31 -0.75 4.76 4.50 2oqpA1 ASN 83 HB2 0.06 -0.04 -0.40 -0.04 2.88 2.47 2oqpA1 ASN 83 HB3 0.10 -0.07 -0.02 -0.04 2.79 2.76 2oqpA1 ASN 83 HD21 0.25 -0.14 -0.47 -0.04 7.03 6.63 2oqpA1 ASN 83 HD22 0.29 -0.02 -0.01 -0.04 7.74 7.96 2oqpA1 ALA 84 H 0.04 0.23 0.03 -0.55 8.40 8.15 2oqpA1 ALA 84 HA 0.09 0.14 0.92 -0.75 4.34 4.74 2oqpA1 ALA 84 HB3 0.12 -0.00 0.10 -0.04 1.41 1.58 2oqpA1 GLY 85 H 0.00 0.19 -0.03 -0.55 8.43 8.05 2oqpA1 GLY 85 HA2 -0.28 0.02 0.30 -0.51 4.01 3.55 2oqpA1 GLY 85 HA3 -0.35 0.02 0.38 -0.51 4.01 3.55 2oqpA1 ARG 86 H -0.24 0.01 0.07 -0.55 8.46 7.76 2oqpA1 ARG 86 HA -0.07 0.27 0.98 -0.75 4.34 4.77 2oqpA1 ARG 86 HB2 -0.05 -0.02 -0.06 -0.04 1.90 1.72 2oqpA1 ARG 86 HB3 -0.05 0.04 -0.03 -0.04 1.80 1.72 2oqpA1 ARG 86 HG2 -0.04 0.04 0.06 -0.04 1.67 1.69 2oqpA1 ARG 86 HG3 -0.03 -0.00 -0.05 -0.04 1.67 1.54 2oqpA1 ARG 86 HD2 -0.03 0.00 -0.10 -0.04 3.22 3.05 2oqpA1 ARG 86 HD3 -0.03 0.00 0.00 -0.04 3.22 3.16 2oqpA1 ARG 87 H -0.13 0.02 0.06 -0.55 8.46 7.85 2oqpA1 ARG 87 HA -0.05 0.19 0.86 -0.75 4.34 4.60 2oqpA1 ARG 87 HB2 -0.04 -0.07 0.15 -0.04 1.90 1.90 2oqpA1 ARG 87 HB3 -0.03 0.11 0.17 -0.04 1.80 2.00 2oqpA1 ARG 87 HG2 -0.02 -0.02 -0.06 -0.04 1.67 1.52 2oqpA1 ARG 87 HG3 -0.01 0.00 0.02 -0.04 1.67 1.63 2oqpA1 ARG 87 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.16 2oqpA1 ARG 87 HD3 -0.02 0.05 -0.02 -0.04 3.22 3.19 2oqpA1 GLN 88 H -0.05 0.26 -0.08 -0.55 8.47 8.06 2oqpA1 GLN 88 HA -0.04 -0.00 0.27 -0.75 4.36 3.83 2oqpA1 GLN 88 HB2 -0.02 -0.06 -0.10 -0.04 2.15 1.92 2oqpA1 GLN 88 HB3 -0.02 0.13 0.15 -0.04 2.02 2.23 2oqpA1 GLN 88 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.37 2oqpA1 GLN 88 HG3 -0.01 -0.00 0.00 -0.04 2.39 2.33 2oqpA1 GLN 88 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 2oqpA1 GLN 88 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.64 2oqpA1 LYS 89 H -0.13 -0.01 -0.31 -0.55 8.42 7.42 2oqpA1 LYS 89 HA -0.30 -0.07 0.19 -0.75 4.32 3.39 2oqpA1 LYS 89 HB2 -0.01 0.05 -0.45 -0.04 1.87 1.41 2oqpA1 LYS 89 HB3 0.03 -0.08 -0.12 -0.04 1.79 1.58 2oqpA1 LYS 89 HG2 0.05 0.09 0.09 -0.04 1.46 1.65 2oqpA1 LYS 89 HG3 -0.03 0.10 -0.01 -0.04 1.46 1.48 2oqpA1 LYS 89 HD2 -0.00 -0.02 -0.12 -0.04 1.69 1.51 2oqpA1 LYS 89 HD3 0.02 -0.02 0.07 -0.04 1.68 1.70 2oqpA1 LYS 89 HE2 -0.03 0.37 0.10 -0.04 2.99 3.38 2oqpA1 LYS 89 HE3 -0.04 -0.20 -0.05 -0.04 2.99 2.66 2oqpA1 HIS 90 H 0.20 0.05 -0.07 -0.55 8.41 8.04 2oqpA1 HIS 90 HA 0.01 0.24 0.52 -0.75 4.63 4.65 2oqpA1 HIS 90 HB2 0.01 0.02 0.08 -0.04 3.26 3.34 2oqpA1 HIS 90 HB3 0.01 0.17 0.07 -0.04 3.20 3.41 2oqpA1 HIS 90 HD2 -0.01 0.07 -0.04 -0.04 6.97 6.95 2oqpA1 HIS 90 HE1 0.01 0.04 0.02 -0.04 7.75 7.77 2oqpA1 ARG 91 H 0.04 0.11 0.13 -0.55 8.46 8.19 2oqpA1 ARG 91 HA 0.03 0.07 0.37 -0.75 4.34 4.05 2oqpA1 ARG 91 HB2 0.07 -0.04 0.14 -0.04 1.90 2.03 2oqpA1 ARG 91 HB3 0.04 0.02 0.02 -0.04 1.80 1.84 2oqpA1 ARG 91 HG2 -0.20 -0.05 0.12 -0.04 1.67 1.50 2oqpA1 ARG 91 HG3 -0.11 0.03 0.06 -0.04 1.67 1.61 2oqpA1 ARG 91 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 2oqpA1 ARG 91 HD3 -0.03 0.02 0.07 -0.04 3.22 3.23 2oqpA1 LEU 92 H 0.17 0.08 -0.19 -0.55 8.37 7.89 2oqpA1 LEU 92 HA 0.07 0.14 0.37 -0.75 4.35 4.17 2oqpA1 LEU 92 HB2 0.06 0.04 0.09 -0.04 1.64 1.80 2oqpA1 LEU 92 HB3 0.06 0.24 0.20 -0.04 1.64 2.09 2oqpA1 LEU 92 HG 0.09 -0.15 -0.39 -0.04 1.64 1.14 2oqpA1 LEU 92 HD13 0.10 -0.01 -0.26 -0.04 0.93 0.72 2oqpA1 LEU 92 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 2oqpA1 THR 93 H 0.05 0.15 0.12 -0.55 8.28 8.05 2oqpA1 THR 93 HA 0.06 0.12 0.75 -0.75 4.39 4.57 2oqpA1 THR 93 HB 0.03 0.05 0.04 -0.04 4.32 4.40 2oqpA1 THR 93 HG23 0.03 0.01 -0.07 -0.04 1.22 1.14 2oqpA1 CYS 94 H 0.05 0.25 0.21 -0.55 8.50 8.46 2oqpA1 CYS 94 HA 0.06 0.16 0.89 -0.75 4.58 4.93 2oqpA1 CYS 94 HB2 0.09 -0.03 0.08 -0.04 2.97 3.07 2oqpA1 CYS 94 HB3 0.09 0.14 0.04 -0.04 2.97 3.20 2oqpA1 PRO 95 HA 0.01 0.08 0.48 -0.51 4.44 4.49 2oqpA1 PRO 95 HB2 -0.05 0.02 0.11 -0.04 2.28 2.33 2oqpA1 PRO 95 HB3 -0.01 0.00 0.10 -0.04 2.02 2.06 2oqpA1 PRO 95 HG2 -0.00 0.10 0.03 -0.04 2.03 2.11 2oqpA1 PRO 95 HG3 0.01 0.02 0.06 -0.04 2.03 2.07 2oqpA1 PRO 95 HD2 0.07 0.07 0.16 -0.04 3.68 3.94 2oqpA1 PRO 95 HD3 0.05 0.12 0.19 -0.04 3.65 3.97 2oqpA1 SER 96 H -0.03 0.04 0.08 -0.55 8.46 8.00 2oqpA1 SER 96 HA -0.00 0.09 0.31 -0.75 4.49 4.14 2oqpA1 SER 96 HB2 -0.06 0.03 -0.07 -0.04 3.95 3.80 2oqpA1 SER 96 HB3 -0.04 -0.08 -0.01 -0.04 3.93 3.77 2oqpA1 CYS 97 H -0.00 0.05 0.07 -0.55 8.50 8.07 2oqpA1 CYS 97 HA 0.08 0.22 0.74 -0.75 4.58 4.86 2oqpA1 CYS 97 HB2 0.05 0.06 0.08 -0.04 2.97 3.12 2oqpA1 CYS 97 HB3 0.02 -0.12 0.17 -0.04 2.97 3.00 2oqpA1 ASP 98 H -0.01 0.08 0.07 -0.55 8.40 7.99 2oqpA1 ASP 98 HA -0.01 0.08 0.37 -0.75 4.63 4.31 2oqpA1 ASP 98 HB2 -0.03 -0.07 0.18 -0.04 2.71 2.76 2oqpA1 ASP 98 HB3 -0.04 0.05 0.15 -0.04 2.70 2.82 2oqpA1 SER 99 H -0.11 0.21 0.30 -0.55 8.46 8.31 2oqpA1 SER 99 HA -0.13 0.17 0.86 -0.75 4.49 4.64 2oqpA1 SER 99 HB2 -0.20 -0.07 -0.25 -0.04 3.95 3.39 2oqpA1 SER 99 HB3 -0.53 0.09 -0.13 -0.04 3.93 3.31 2oqpA1 TYR 100 H -0.36 0.04 0.15 -0.55 8.29 7.58 2oqpA1 TYR 100 HA -0.01 0.06 0.39 -0.75 4.56 4.24 2oqpA1 TYR 100 HB2 -0.04 0.07 -0.02 -0.04 3.06 3.04 2oqpA1 TYR 100 HB3 -0.01 -0.03 0.26 -0.04 2.98 3.16 2oqpA1 TYR 100 HD2 -0.02 0.02 0.06 -0.04 7.15 7.16 2oqpA1 TYR 100 HE2 0.01 0.06 0.02 -0.04 6.85 6.89 2oqpA1 GLU 101 H 0.14 0.08 0.20 -0.55 8.60 8.48 2oqpA1 GLU 101 HA 0.03 0.18 0.78 -0.75 4.29 4.53 2oqpA1 GLU 101 HB2 0.04 -0.03 0.14 -0.04 2.09 2.19 2oqpA1 GLU 101 HB3 0.04 -0.04 0.10 -0.04 1.99 2.05 2oqpA1 GLU 101 HG2 0.06 -0.05 0.05 -0.04 2.34 2.35 2oqpA1 GLU 101 HG3 0.05 0.26 -0.06 -0.04 2.34 2.54 2oqpA1 LYS 102 H 0.04 0.04 0.11 -0.55 8.42 8.05 2oqpA1 LYS 102 HA 0.00 0.21 0.55 -0.75 4.32 4.33 2oqpA1 LYS 102 HB2 0.12 -0.06 0.04 -0.04 1.87 1.93 2oqpA1 LYS 102 HB3 0.15 -0.06 0.08 -0.04 1.79 1.91 2oqpA1 LYS 102 HG2 0.08 0.02 -0.53 -0.04 1.46 0.99 2oqpA1 LYS 102 HG3 -0.03 0.03 -0.90 -0.04 1.46 0.52 2oqpA1 LYS 102 HD2 -0.03 -0.05 -0.07 -0.04 1.69 1.49 2oqpA1 LYS 102 HD3 -0.04 0.04 -0.16 -0.04 1.68 1.48 2oqpA1 LYS 102 HE2 -0.02 -0.04 -0.40 -0.04 2.99 2.49 2oqpA1 LYS 102 HE3 0.00 -0.18 -0.41 -0.04 2.99 2.36 2oqpA1 LYS 103 H 0.00 0.49 0.40 -0.55 8.42 8.76 2oqpA1 LYS 103 HA 0.04 0.04 0.50 -0.75 4.32 4.15 2oqpA1 LYS 103 HB2 0.05 0.04 -0.32 -0.04 1.87 1.60 2oqpA1 LYS 103 HB3 0.08 -0.04 0.01 -0.04 1.79 1.80 2oqpA1 LYS 103 HG2 0.05 -0.12 0.04 -0.04 1.46 1.39 2oqpA1 LYS 103 HG3 0.04 -0.02 0.20 -0.04 1.46 1.64 2oqpA1 LYS 103 HD2 0.04 0.31 -0.04 -0.04 1.69 1.95 2oqpA1 LYS 103 HD3 0.04 -0.03 -0.10 -0.04 1.68 1.55 2oqpA1 LYS 103 HE2 0.03 -0.04 0.02 -0.04 2.99 2.96 2oqpA1 LYS 103 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2oqpA1 PRO 104 HA -0.02 0.25 0.60 -0.51 4.44 4.76 2oqpA1 PRO 104 HB2 0.03 -0.13 0.11 -0.04 2.28 2.26 2oqpA1 PRO 104 HB3 -0.00 0.10 0.13 -0.04 2.02 2.21 2oqpA1 PRO 104 HG2 0.04 -0.09 0.05 -0.04 2.03 1.99 2oqpA1 PRO 104 HG3 0.02 0.11 0.07 -0.04 2.03 2.19 2oqpA1 PRO 104 HD2 0.06 0.07 0.18 -0.04 3.68 3.95 2oqpA1 PRO 104 HD3 0.03 0.19 0.20 -0.04 3.65 4.03 2oqpA1 PRO 105 HA 0.29 0.19 0.53 -0.51 4.44 4.94 2oqpA1 PRO 105 HB2 0.11 0.03 -0.06 -0.04 2.28 2.32 2oqpA1 PRO 105 HB3 0.11 0.16 0.09 -0.04 2.02 2.34 2oqpA1 PRO 105 HG2 0.04 0.04 -0.07 -0.04 2.03 1.99 2oqpA1 PRO 105 HG3 0.02 0.38 -0.28 -0.04 2.03 2.11 2oqpA1 PRO 105 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 2oqpA1 PRO 105 HD3 -0.01 0.13 0.29 -0.04 3.65 4.02 2oqpA1 LYS 106 H 0.06 0.20 0.01 -0.55 8.42 8.14 2oqpA1 LYS 106 HA 0.05 0.12 0.36 -0.75 4.32 4.10 2oqpA1 LYS 106 HB2 0.03 0.04 -0.00 -0.04 1.87 1.89 2oqpA1 LYS 106 HB3 0.03 0.08 0.11 -0.04 1.79 1.96 2oqpA1 LYS 106 HG2 0.03 0.07 0.08 -0.04 1.46 1.60 2oqpA1 LYS 106 HG3 0.04 -0.25 0.03 -0.04 1.46 1.24 2oqpA1 LYS 106 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 2oqpA1 LYS 106 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 2oqpA1 LYS 106 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2oqpA1 LYS 106 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 2oqpA1 GLU 107 H 0.08 0.04 -0.47 -0.55 8.60 7.71 2oqpA1 GLU 107 HA 0.05 0.11 0.50 -0.75 4.29 4.21 2oqpA1 GLU 107 HB2 0.07 -0.01 0.04 -0.04 2.09 2.14 2oqpA1 GLU 107 HB3 0.08 0.08 -0.12 -0.04 1.99 1.99 2oqpA1 GLU 107 HG2 0.04 0.02 -0.04 -0.04 2.34 2.32 2oqpA1 GLU 107 HG3 0.04 -0.04 -0.07 -0.04 2.34 2.22 2oqpA1 PHE 108 H 0.24 0.63 -0.13 -0.55 8.34 8.52 2oqpA1 PHE 108 HA 0.11 -0.00 0.24 -0.75 4.62 4.22 2oqpA1 PHE 108 HB2 0.03 0.11 -0.03 -0.04 3.15 3.22 2oqpA1 PHE 108 HB3 0.06 -0.06 0.21 -0.04 3.06 3.22 2oqpA1 PHE 108 HD2 0.03 -0.06 -0.08 -0.04 7.28 7.13 2oqpA1 PHE 108 HE2 -0.14 -0.00 -0.07 -0.04 7.38 7.13 2oqpA1 PHE 108 HZ -0.06 0.16 0.03 -0.04 7.32 7.41 2oqpA1 LEU 109 H 0.09 0.42 -0.70 -0.55 8.37 7.64 2oqpA1 LEU 109 HA -0.20 0.10 0.69 -0.75 4.35 4.18 2oqpA1 LEU 109 HB2 0.02 0.15 0.09 -0.04 1.64 1.86 2oqpA1 LEU 109 HB3 -0.04 -0.02 -0.04 -0.04 1.64 1.50 2oqpA1 LEU 109 HG 0.03 -0.01 -0.06 -0.04 1.64 1.55 2oqpA1 LEU 109 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.76 2oqpA1 LEU 109 HD23 0.19 -0.05 -0.11 -0.04 0.89 0.89 2oqpA1 GLU 110 H 0.01 0.52 0.04 -0.55 8.60 8.63 2oqpA1 GLU 110 HA -0.04 -0.00 0.34 -0.75 4.29 3.83 2oqpA1 GLU 110 HB2 0.01 0.31 0.27 -0.04 2.09 2.63 2oqpA1 GLU 110 HB3 0.01 -0.03 0.03 -0.04 1.99 1.95 2oqpA1 GLU 110 HG2 -0.02 -0.04 0.07 -0.04 2.34 2.32 2oqpA1 GLU 110 HG3 -0.03 -0.02 0.08 -0.04 2.34 2.34 2oqpA1 ARG 111 H 0.04 0.41 -0.79 -0.55 8.46 7.57 2oqpA1 ARG 111 HA 0.03 0.09 0.72 -0.75 4.34 4.42 2oqpA1 ARG 111 HB2 0.11 0.14 -0.12 -0.04 1.90 1.99 2oqpA1 ARG 111 HB3 0.24 0.07 -0.09 -0.04 1.80 1.98 2oqpA1 ARG 111 HG2 0.12 0.05 -0.17 -0.04 1.67 1.62 2oqpA1 ARG 111 HG3 0.07 -0.07 0.00 -0.04 1.67 1.62 2oqpA1 ARG 111 HD2 0.07 0.01 -0.16 -0.04 3.22 3.10 2oqpA1 ARG 111 HD3 0.03 -0.04 -0.10 -0.04 3.22 3.08 2oqpA1 PHE 112 H 0.10 0.51 -0.05 -0.55 8.34 8.35 2oqpA1 PHE 112 HA -1.13 -0.01 0.39 -0.75 4.62 3.11 2oqpA1 PHE 112 HB2 -0.46 0.30 0.31 -0.04 3.15 3.26 2oqpA1 PHE 112 HB3 -0.48 -0.05 0.32 -0.04 3.06 2.80 2oqpA1 PHE 112 HD2 -1.13 -0.08 0.07 -0.04 7.28 6.10 2oqpA1 PHE 112 HE2 -0.36 0.02 0.06 -0.04 7.38 7.06 2oqpA1 PHE 112 HZ -0.57 0.11 0.05 -0.04 7.32 6.87 2oqpA1 LYS 113 H -0.22 0.64 -0.02 -0.55 8.42 8.26 2oqpA1 LYS 113 HA -0.47 0.02 0.30 -0.75 4.32 3.41 2oqpA1 LYS 113 HB2 -0.25 0.00 0.10 -0.04 1.87 1.69 2oqpA1 LYS 113 HB3 -0.17 0.18 0.05 -0.04 1.79 1.81 2oqpA1 LYS 113 HG2 -0.15 -0.09 -0.18 -0.04 1.46 0.99 2oqpA1 LYS 113 HG3 -0.12 0.04 0.02 -0.04 1.46 1.36 2oqpA1 LYS 113 HD2 -0.10 0.02 -0.15 -0.04 1.69 1.42 2oqpA1 LYS 113 HD3 -0.09 -0.05 -0.23 -0.04 1.68 1.28 2oqpA1 LYS 113 HE2 -0.08 -0.01 -0.03 -0.04 2.99 2.83 2oqpA1 LYS 113 HE3 -0.07 -0.00 -0.02 -0.04 2.99 2.85 2oqpA1 SER 114 H -0.11 0.22 -0.60 -0.55 8.46 7.43 2oqpA1 SER 114 HA -0.09 0.01 0.37 -0.75 4.49 4.02 2oqpA1 SER 114 HB2 -0.05 0.33 0.21 -0.04 3.95 4.40 2oqpA1 SER 114 HB3 -0.04 -0.01 0.08 -0.04 3.93 3.92 2oqpA1 LEU 115 H -0.06 1.12 0.11 -0.55 8.37 9.00 2oqpA1 LEU 115 HA -0.03 -0.07 0.38 -0.75 4.35 3.88 2oqpA1 LEU 115 HB2 0.09 0.09 0.08 -0.04 1.64 1.86 2oqpA1 LEU 115 HB3 -0.08 0.12 0.11 -0.04 1.64 1.75 2oqpA1 LEU 115 HG 0.12 -0.04 -0.01 -0.04 1.64 1.67 2oqpA1 LEU 115 HD13 0.01 -0.06 0.14 -0.04 0.93 0.98 2oqpA1 LEU 115 HD23 0.27 -0.03 0.01 -0.04 0.89 1.10 2oqpA1 LEU 116 H -0.19 0.64 -0.46 -0.55 8.37 7.82 2oqpA1 LEU 116 HA -0.13 -0.07 0.51 -0.75 4.35 3.91 2oqpA1 LEU 116 HB2 -0.23 0.16 0.20 -0.04 1.64 1.72 2oqpA1 LEU 116 HB3 -0.13 -0.09 0.04 -0.04 1.64 1.42 2oqpA1 LEU 116 HG -0.32 0.15 0.04 -0.04 1.64 1.48 2oqpA1 LEU 116 HD13 -1.03 -0.03 -0.29 -0.04 0.93 -0.45 2oqpA1 LEU 116 HD23 0.18 -0.02 -0.01 -0.04 0.89 1.01 2oqpA1 GLN 117 H -0.12 0.65 0.15 -0.55 8.47 8.61 2oqpA1 GLN 117 HA 0.04 -0.11 0.34 -0.75 4.36 3.89 2oqpA1 GLN 117 HB2 -0.08 -0.03 0.14 -0.04 2.15 2.14 2oqpA1 GLN 117 HB3 -0.06 -0.03 0.14 -0.04 2.02 2.03 2oqpA1 GLN 117 HG2 -0.10 0.06 0.03 -0.04 2.40 2.35 2oqpA1 GLN 117 HG3 -0.10 0.25 -0.11 -0.04 2.39 2.39 2oqpA1 GLN 117 HE21 -0.11 0.05 -0.19 -0.04 6.97 6.68 2oqpA1 GLN 117 HE22 -0.11 -0.04 -0.04 -0.04 7.69 7.46 2oqpA1 LYS 118 H -0.08 0.17 -1.27 -0.55 8.42 6.69 2oqpA1 LYS 118 HA -0.08 0.05 0.59 -0.75 4.32 4.14 2oqpA1 LYS 118 HB2 -0.05 0.04 0.16 -0.04 1.87 1.98 2oqpA1 LYS 118 HB3 -0.03 -0.10 0.02 -0.04 1.79 1.63 2oqpA1 LYS 118 HG2 -0.07 -0.02 -0.07 -0.04 1.46 1.27 2oqpA1 LYS 118 HG3 -0.06 -0.04 -0.38 -0.04 1.46 0.95 2oqpA1 LYS 118 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 2oqpA1 LYS 118 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.55 2oqpA1 LYS 118 HE2 -0.02 -0.00 -0.12 -0.04 2.99 2.81 2oqpA1 LYS 118 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 2oqpA1 MET 119 H -0.08 0.55 0.23 -0.55 8.47 8.62 2oqpA1 MET 119 HA 0.00 0.16 0.83 -0.75 4.52 4.76 2oqpA1 MET 119 HB2 -0.17 0.04 0.28 -0.04 2.15 2.27 2oqpA1 MET 119 HB3 -0.19 -0.01 0.06 -0.04 2.03 1.85 2oqpA1 MET 119 HG2 -0.02 -0.02 -0.04 -0.04 2.63 2.50 2oqpA1 MET 119 HG3 -0.05 -0.05 0.07 -0.04 2.56 2.49 2oqpA1 MET 119 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.07 2oqpA1 ILE 120 H -0.26 0.17 0.26 -0.55 8.25 7.88 2oqpA1 ILE 120 HA -0.41 -0.02 0.34 -0.75 4.18 3.34 2oqpA1 ILE 120 HB -0.18 0.14 0.24 -0.04 1.89 2.05 2oqpA1 ILE 120 HG12 -0.37 0.04 0.04 -0.04 1.49 1.16 2oqpA1 ILE 120 HG13 -1.00 -0.01 0.04 -0.04 1.21 0.20 2oqpA1 ILE 120 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 2oqpA1 ILE 120 HD13 -0.87 -0.00 0.04 -0.04 0.88 0.00 2oqpA1 HIS 121 H 0.05 0.48 -0.29 -0.55 8.41 8.10 2oqpA1 HIS 121 HA -0.00 -0.07 0.29 -0.75 4.63 4.09 2oqpA1 HIS 121 HB2 -0.03 -0.14 0.08 -0.04 3.26 3.13 2oqpA1 HIS 121 HB3 -0.03 0.25 -0.03 -0.04 3.20 3.34 2oqpA1 HIS 121 HD2 -0.01 -0.11 0.02 -0.04 6.97 6.82 2oqpA1 HIS 121 HE1 0.01 0.36 0.08 -0.04 7.75 8.15 2oqpA1 GLN 122 H 0.30 0.26 -0.22 -0.55 8.47 8.28 2oqpA1 GLN 122 HA 0.26 0.33 0.16 -0.75 4.36 4.36 2oqpA1 GLN 122 HB2 0.10 -0.18 -0.04 -0.04 2.15 1.99 2oqpA1 GLN 122 HB3 0.15 0.10 0.15 -0.04 2.02 2.39 2oqpA1 GLN 122 HG2 0.08 0.10 0.26 -0.04 2.40 2.80 2oqpA1 GLN 122 HG3 0.10 0.00 0.00 -0.04 2.39 2.46 2oqpA1 GLN 122 HE21 0.06 -0.19 -0.00 -0.04 6.97 6.80 2oqpA1 GLN 122 HE22 0.03 1.01 0.15 -0.04 7.69 8.85 2oqpA1 HIS 123 H 0.15 0.94 -0.49 -0.55 8.41 8.46 2oqpA1 HIS 123 HA 0.03 -0.12 0.24 -0.75 4.63 4.02 2oqpA1 HIS 123 HB2 -0.07 -0.01 -0.03 -0.04 3.26 3.12 2oqpA1 HIS 123 HB3 0.05 0.05 0.04 -0.04 3.20 3.30 2oqpA1 HIS 123 HD2 0.34 -0.01 -0.02 -0.04 6.97 7.23 2oqpA1 HIS 123 HE1 0.29 -0.07 -0.00 -0.04 7.75 7.92 2oqpA1 LEU 124 H 0.01 0.83 -0.50 -0.55 8.37 8.17 2oqpA1 LEU 124 HA -0.05 0.02 0.80 -0.75 4.35 4.37 2oqpA1 LEU 124 HB2 -0.07 0.23 0.17 -0.04 1.64 1.93 2oqpA1 LEU 124 HB3 -0.09 -0.07 0.00 -0.04 1.64 1.44 2oqpA1 LEU 124 HG -0.11 -0.00 0.05 -0.04 1.64 1.54 2oqpA1 LEU 124 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.75 2oqpA1 LEU 124 HD23 -0.05 -0.04 -0.01 -0.04 0.89 0.75 2oqpA1 SER 125 H -0.09 0.35 0.09 -0.55 8.46 8.27 2oqpA1 SER 125 HA -0.02 0.06 0.63 -0.75 4.49 4.41 2oqpA1 SER 125 HB2 -0.05 -0.03 -0.30 -0.04 3.95 3.53 2oqpA1 SER 125 HB3 -0.03 -0.02 -0.13 -0.04 3.93 3.71 2oqpA1 SER 126 H 0.02 0.08 0.09 -0.55 8.46 8.11 2oqpA1 SER 126 HA 0.10 0.09 0.35 -0.75 4.49 4.28 2oqpA1 SER 126 HB2 0.02 -0.01 0.17 -0.04 3.95 4.09 2oqpA1 SER 126 HB3 0.06 -0.12 0.02 -0.04 3.93 3.85 2oqpA1 ARG 127 H 0.06 -0.03 -0.05 -0.55 8.46 7.89 2oqpA1 ARG 127 HA 0.06 -0.09 0.32 -0.75 4.34 3.88 2oqpA1 ARG 127 HB2 0.14 -0.02 -0.38 -0.04 1.90 1.60 2oqpA1 ARG 127 HB3 0.25 0.29 0.37 -0.04 1.80 2.66 2oqpA1 ARG 127 HG2 0.11 0.02 -0.01 -0.04 1.67 1.75 2oqpA1 ARG 127 HG3 0.06 -0.05 -0.07 -0.04 1.67 1.57 2oqpA1 ARG 127 HD2 0.04 -0.06 -0.04 -0.04 3.22 3.12 2oqpA1 ARG 127 HD3 0.06 0.03 -0.07 -0.04 3.22 3.20 2oqpA1 THR 128 H 0.05 0.01 0.06 -0.55 8.28 7.84 2oqpA1 THR 128 HA 0.04 -0.05 0.37 -0.75 4.39 3.99 2oqpA1 THR 128 HB 0.01 0.12 -0.11 -0.04 4.32 4.30 2oqpA1 THR 128 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 2oqpA1 HIS 129 H 0.13 0.00 -0.00 -0.55 8.41 8.00 2oqpA1 HIS 129 HA -0.02 0.26 0.67 -0.75 4.63 4.78 2oqpA1 HIS 129 HB2 0.00 0.07 -0.04 -0.04 3.26 3.25 2oqpA1 HIS 129 HB3 0.00 -0.09 0.07 -0.04 3.20 3.14 2oqpA1 HIS 129 HD2 -0.01 0.07 0.01 -0.04 6.97 7.00 2oqpA1 HIS 129 HE1 -0.00 -0.01 -0.07 -0.04 7.75 7.62 2oqpA1 GLY 130 H -0.38 0.17 0.04 -0.55 8.43 7.71 2oqpA1 GLY 130 HA2 -0.40 -0.02 0.32 -0.51 4.01 3.39 2oqpA1 GLY 130 HA3 -0.16 0.12 0.58 -0.51 4.01 4.04 2oqpA1 SER 131 H -0.27 0.22 0.15 -0.55 8.46 8.00 2oqpA1 SER 131 HA -0.10 0.20 0.93 -0.75 4.49 4.77 2oqpA1 SER 131 HB2 -0.14 -0.03 -0.02 -0.04 3.95 3.72 2oqpA1 SER 131 HB3 -0.09 -0.01 0.02 -0.04 3.93 3.81 2oqpA1 GLU 132 H -0.06 0.27 0.07 -0.55 8.60 8.33 2oqpA1 GLU 132 HA -0.04 0.01 0.40 -0.75 4.29 3.91 2oqpA1 GLU 132 HB2 -0.05 0.04 -0.46 -0.04 2.09 1.58 2oqpA1 GLU 132 HB3 -0.03 0.00 -0.12 -0.04 1.99 1.81 2oqpA1 GLU 132 HG2 -0.02 -0.02 0.07 -0.04 2.34 2.33 2oqpA1 GLU 132 HG3 -0.02 0.07 0.14 -0.04 2.34 2.49 2oqpA1 ASP 133 H -0.02 0.11 0.10 -0.55 8.40 8.04 2oqpA1 ASP 133 HA -0.02 0.22 0.87 -0.75 4.63 4.95 2oqpA1 ASP 133 HB2 -0.02 0.01 -0.14 -0.04 2.71 2.51 2oqpA1 ASP 133 HB3 -0.02 -0.07 0.07 -0.04 2.70 2.64 2oqpA1 SER 134 H -0.01 0.07 0.08 -0.55 8.46 8.05 2oqpA1 SER 134 HA -0.00 0.33 0.82 -0.75 4.49 4.88 2oqpA1 SER 134 HB2 -0.01 -0.00 -0.04 -0.04 3.95 3.87 2oqpA1 SER 134 HB3 -0.00 0.02 0.07 -0.04 3.93 3.98