============================================================================= 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 4 0.900 19.095 -12.254 34.723 -99.200 -91.000 PHE 5 1.000 25.311 -10.830 43.264 -99.200 -91.000 PHE 6 1.000 25.083 -5.655 42.756 -99.200 -91.000 HIS 8 0.900 16.828 -13.043 41.296 -99.200 -91.000 TRP 18 1.040 11.382 -10.677 64.027 -99.200 -91.000 TRP6 18 1.020 11.938 -12.017 65.847 -99.200 -91.000 HIS 31 0.900 18.253 -8.996 61.057 -99.200 -91.000 HIS 39 0.900 32.580 -0.699 62.117 -99.200 -91.000 PHE 49 1.000 36.310 -5.572 75.851 -99.200 -91.000 TYR 63 0.840 26.777 -9.141 49.512 -99.200 -91.000 HIS 64 0.900 24.778 -14.579 58.555 -99.200 -91.000 TYR 80 0.840 15.426 -23.187 55.437 -99.200 -91.000 PHE 102 1.000 30.397 -9.218 44.230 -99.200 -91.000 HIS 109 0.900 35.098 -21.183 50.935 -99.200 -91.000 TYR 111 0.840 30.516 -15.791 56.966 -99.200 -91.000 TYR 128 0.840 17.819 -8.633 74.335 -99.200 -91.000 PHE 142 1.000 8.084 -9.488 68.085 -99.200 -91.000 TYR 162 0.840 32.296 -0.614 75.188 -99.200 -91.000 PHE 163 1.000 25.646 -2.905 70.509 -99.200 -91.000 PHE 166 1.000 27.467 1.756 71.713 -99.200 -91.000 PHE 170 1.000 18.755 0.126 70.472 -99.200 -91.000 HIS 171 0.900 10.798 3.456 77.000 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2paqA1 LYS 2 HA -0.02 -0.06 0.20 -0.75 4.32 3.69 2paqA1 GLN 3 H -0.04 0.12 0.09 -0.55 8.47 8.11 2paqA1 GLN 3 HA -0.03 0.03 0.68 -0.75 4.36 4.28 2paqA1 GLN 3 HB2 -0.04 -0.00 0.13 -0.04 2.15 2.20 2paqA1 GLN 3 HB3 -0.07 0.03 -0.05 -0.04 2.02 1.88 2paqA1 GLN 3 HG2 0.00 0.01 0.05 -0.04 2.40 2.42 2paqA1 GLN 3 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 2paqA1 GLN 3 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2paqA1 GLN 3 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.64 2paqA1 SER 4 H -0.03 0.12 0.24 -0.55 8.46 8.25 2paqA1 SER 4 HA -0.16 0.26 0.84 -0.75 4.49 4.67 2paqA1 SER 4 HB2 -0.04 0.13 0.04 -0.04 3.95 4.04 2paqA1 SER 4 HB3 0.03 -0.03 0.18 -0.04 3.93 4.07 2paqA1 HIS 5 H -0.04 0.31 0.10 -0.55 8.41 8.23 2paqA1 HIS 5 HA 0.10 0.12 0.71 -0.75 4.63 4.81 2paqA1 HIS 5 HB2 0.19 0.11 0.01 -0.04 3.26 3.53 2paqA1 HIS 5 HB3 0.20 -0.01 0.12 -0.04 3.20 3.46 2paqA1 HIS 5 HD2 0.07 0.06 -0.02 -0.04 6.97 7.04 2paqA1 HIS 5 HE1 0.03 -0.02 -0.08 -0.04 7.75 7.64 2paqA1 PHE 6 H 0.24 0.10 -0.22 -0.55 8.34 7.91 2paqA1 PHE 6 HA 0.02 0.17 0.31 -0.75 4.62 4.36 2paqA1 PHE 6 HB2 -0.11 0.21 0.12 -0.04 3.15 3.33 2paqA1 PHE 6 HB3 -0.13 -0.13 0.10 -0.04 3.06 2.87 2paqA1 PHE 6 HD2 -0.43 0.02 -0.02 -0.04 7.28 6.81 2paqA1 PHE 6 HE2 -0.54 -0.00 -0.08 -0.04 7.38 6.72 2paqA1 PHE 6 HZ -0.06 0.03 -0.05 -0.04 7.32 7.20 2paqA1 PHE 7 H 0.26 0.12 -0.08 -0.55 8.34 8.09 2paqA1 PHE 7 HA -0.27 0.12 0.62 -0.75 4.62 4.33 2paqA1 PHE 7 HB2 0.02 -0.01 0.08 -0.04 3.15 3.21 2paqA1 PHE 7 HB3 -0.02 0.04 -0.03 -0.04 3.06 3.00 2paqA1 PHE 7 HD2 0.03 -0.02 0.03 -0.04 7.28 7.27 2paqA1 PHE 7 HE2 0.07 0.02 -0.01 -0.04 7.38 7.43 2paqA1 PHE 7 HZ 0.27 0.03 -0.01 -0.04 7.32 7.57 2paqA1 ALA 8 H 0.15 0.05 -0.28 -0.55 8.40 7.77 2paqA1 ALA 8 HA 0.02 0.04 0.45 -0.75 4.34 4.09 2paqA1 ALA 8 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 2paqA1 HIS 9 H 0.11 0.57 -0.15 -0.55 8.41 8.40 2paqA1 HIS 9 HA -0.02 0.10 0.57 -0.75 4.63 4.52 2paqA1 HIS 9 HB2 -0.04 0.10 0.10 -0.04 3.26 3.39 2paqA1 HIS 9 HB3 -0.04 -0.03 -0.06 -0.04 3.20 3.03 2paqA1 HIS 9 HD2 0.09 0.08 -0.05 -0.04 6.97 7.05 2paqA1 HIS 9 HE1 -0.02 0.00 -0.04 -0.04 7.75 7.65 2paqA1 LEU 10 H -0.20 0.48 0.01 -0.55 8.37 8.11 2paqA1 LEU 10 HA -0.11 0.05 0.51 -0.75 4.35 4.05 2paqA1 LEU 10 HB2 -0.34 0.01 0.23 -0.04 1.64 1.49 2paqA1 LEU 10 HB3 -0.14 -0.04 -0.02 -0.04 1.64 1.40 2paqA1 LEU 10 HG -0.27 -0.02 0.06 -0.04 1.64 1.37 2paqA1 LEU 10 HD13 -0.46 0.06 0.01 -0.04 0.93 0.50 2paqA1 LEU 10 HD23 -0.95 -0.01 -0.04 -0.04 0.89 -0.16 2paqA1 SER 11 H -0.01 0.60 -0.25 -0.55 8.46 8.25 2paqA1 SER 11 HA 0.01 -0.03 0.38 -0.75 4.49 4.09 2paqA1 SER 11 HB2 0.03 0.06 0.14 -0.04 3.95 4.13 2paqA1 SER 11 HB3 -0.01 0.20 0.06 -0.04 3.93 4.14 2paqA1 ARG 12 H -0.02 0.50 -0.79 -0.55 8.46 7.60 2paqA1 ARG 12 HA -0.01 0.04 0.41 -0.75 4.34 4.03 2paqA1 ARG 12 HB2 0.02 0.25 0.14 -0.04 1.90 2.27 2paqA1 ARG 12 HB3 0.01 -0.06 0.15 -0.04 1.80 1.85 2paqA1 ARG 12 HG2 -0.04 -0.09 -0.04 -0.04 1.67 1.46 2paqA1 ARG 12 HG3 -0.06 0.18 0.07 -0.04 1.67 1.82 2paqA1 ARG 12 HD2 -0.21 -0.04 -0.02 -0.04 3.22 2.91 2paqA1 ARG 12 HD3 0.00 0.06 0.05 -0.04 3.22 3.29 2paqA1 LEU 13 H -0.01 0.63 -0.20 -0.55 8.37 8.24 2paqA1 LEU 13 HA 0.01 0.08 0.25 -0.75 4.35 3.94 2paqA1 LEU 13 HB2 -0.02 0.18 0.11 -0.04 1.64 1.88 2paqA1 LEU 13 HB3 0.00 -0.17 -0.17 -0.04 1.64 1.26 2paqA1 LEU 13 HG -0.03 0.10 0.09 -0.04 1.64 1.76 2paqA1 LEU 13 HD13 -0.06 -0.00 -0.08 -0.04 0.93 0.75 2paqA1 LEU 13 HD23 0.01 -0.03 -0.12 -0.04 0.89 0.71 2paqA1 LYS 14 H 0.01 0.30 -0.27 -0.55 8.42 7.90 2paqA1 LYS 14 HA 0.02 -0.16 0.51 -0.75 4.32 3.94 2paqA1 LYS 14 HB2 0.02 -0.02 0.12 -0.04 1.87 1.94 2paqA1 LYS 14 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 2paqA1 LYS 14 HG2 0.00 0.21 0.08 -0.04 1.46 1.72 2paqA1 LYS 14 HG3 0.01 0.01 -0.14 -0.04 1.46 1.29 2paqA1 LYS 14 HD2 0.01 -0.05 0.01 -0.04 1.69 1.61 2paqA1 LYS 14 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 2paqA1 LYS 14 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 2paqA1 LYS 14 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 2paqA1 LEU 15 H 0.01 0.43 -0.45 -0.55 8.37 7.82 2paqA1 LEU 15 HA 0.01 0.06 0.48 -0.75 4.35 4.15 2paqA1 LEU 15 HB2 0.01 0.19 0.07 -0.04 1.64 1.87 2paqA1 LEU 15 HB3 0.01 -0.05 0.11 -0.04 1.64 1.66 2paqA1 LEU 15 HG 0.00 -0.04 0.06 -0.04 1.64 1.62 2paqA1 LEU 15 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 2paqA1 LEU 15 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 2paqA1 ILE 16 H 0.02 0.33 -0.22 -0.55 8.25 7.83 2paqA1 ILE 16 HA 0.02 0.12 0.60 -0.75 4.18 4.17 2paqA1 ILE 16 HB 0.02 -0.06 0.12 -0.04 1.89 1.92 2paqA1 ILE 16 HG12 0.02 0.14 -0.05 -0.04 1.49 1.55 2paqA1 ILE 16 HG13 0.02 0.01 -0.13 -0.04 1.21 1.06 2paqA1 ILE 16 HG23 0.00 0.00 -0.12 -0.04 0.93 0.78 2paqA1 ILE 16 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 2paqA1 ASN 17 H 0.02 0.16 0.22 -0.55 8.53 8.38 2paqA1 ASN 17 HA 0.04 0.12 0.79 -0.75 4.76 4.95 2paqA1 ASN 17 HB2 0.03 -0.03 0.11 -0.04 2.88 2.96 2paqA1 ASN 17 HB3 0.06 0.10 -0.03 -0.04 2.79 2.89 2paqA1 ASN 17 HD21 0.03 -0.01 -0.04 -0.04 7.03 6.97 2paqA1 ASN 17 HD22 0.03 -0.01 0.01 -0.04 7.74 7.73 2paqA1 ARG 18 H 0.09 0.72 0.34 -0.55 8.46 9.06 2paqA1 ARG 18 HA -0.09 0.11 0.72 -0.75 4.34 4.33 2paqA1 ARG 18 HB2 0.14 0.08 0.04 -0.04 1.90 2.12 2paqA1 ARG 18 HB3 -0.35 -0.07 0.07 -0.04 1.80 1.41 2paqA1 ARG 18 HG2 -0.17 0.00 -0.12 -0.04 1.67 1.33 2paqA1 ARG 18 HG3 -0.03 -0.02 -0.28 -0.04 1.67 1.30 2paqA1 ARG 18 HD2 -0.22 -0.01 -0.12 -0.04 3.22 2.83 2paqA1 ARG 18 HD3 -0.06 0.02 -0.30 -0.04 3.22 2.84 2paqA1 TRP 19 H -0.40 0.07 0.12 -0.55 7.97 7.21 2paqA1 TRP 19 HA -0.00 -0.03 0.34 -0.75 4.62 4.17 2paqA1 TRP 19 HB2 0.16 0.15 -0.06 -0.04 3.23 3.44 2paqA1 TRP 19 HB3 0.14 0.01 0.11 -0.04 3.23 3.46 2paqA1 TRP 19 HD1 0.05 -0.00 -0.18 -0.04 7.22 7.04 2paqA1 TRP 19 HE1 -0.00 0.03 -0.02 -0.04 10.20 10.17 2paqA1 TRP 19 HE3 -0.06 0.00 0.02 -0.04 7.59 7.51 2paqA1 TRP 19 HZ2 0.08 0.02 0.09 -0.04 7.44 7.58 2paqA1 TRP 19 HZ3 0.01 -0.03 0.01 -0.04 7.13 7.08 2paqA1 TRP 19 HH2 0.11 0.02 -0.03 -0.04 7.19 7.25 2paqA1 PRO 20 HA 0.08 0.14 0.27 -0.51 4.44 4.41 2paqA1 PRO 20 HB2 0.01 0.02 -0.03 -0.04 2.28 2.23 2paqA1 PRO 20 HB3 0.01 0.07 0.01 -0.04 2.02 2.07 2paqA1 PRO 20 HG2 -0.02 -0.01 0.01 -0.04 2.03 1.96 2paqA1 PRO 20 HG3 -0.04 0.13 0.03 -0.04 2.03 2.11 2paqA1 PRO 20 HD2 -0.07 -0.04 0.14 -0.04 3.68 3.67 2paqA1 PRO 20 HD3 -0.03 0.16 -0.12 -0.04 3.65 3.62 2paqA1 LEU 21 H 0.05 0.02 -0.41 -0.55 8.37 7.49 2paqA1 LEU 21 HA 0.01 0.20 0.35 -0.75 4.35 4.16 2paqA1 LEU 21 HB2 -0.00 0.00 0.03 -0.04 1.64 1.63 2paqA1 LEU 21 HB3 -0.01 0.02 0.05 -0.04 1.64 1.65 2paqA1 LEU 21 HG -0.02 -0.06 -0.04 -0.04 1.64 1.48 2paqA1 LEU 21 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.83 2paqA1 LEU 21 HD23 -0.02 0.01 -0.18 -0.04 0.89 0.66 2paqA1 ARG 23 HA 0.06 -0.05 0.21 -0.75 4.34 3.81 2paqA1 ARG 23 HB2 0.03 -0.01 0.07 -0.04 1.90 1.95 2paqA1 ARG 23 HB3 0.04 -0.09 0.05 -0.04 1.80 1.76 2paqA1 ARG 23 HG2 0.05 0.04 -0.39 -0.04 1.67 1.33 2paqA1 ARG 23 HG3 0.04 0.01 -0.01 -0.04 1.67 1.66 2paqA1 ARG 23 HD2 0.02 0.03 -0.06 -0.04 3.22 3.17 2paqA1 ARG 23 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 2paqA1 ASN 24 H 0.08 0.18 0.07 -0.55 8.53 8.31 2paqA1 ASN 24 HA 0.15 0.11 0.77 -0.75 4.76 5.04 2paqA1 ASN 24 HB2 0.08 -0.04 -0.11 -0.04 2.88 2.77 2paqA1 ASN 24 HB3 0.03 0.13 -0.37 -0.04 2.79 2.54 2paqA1 ASN 24 HD21 0.31 0.26 0.02 -0.04 7.03 7.58 2paqA1 ASN 24 HD22 0.17 -0.12 -0.18 -0.04 7.74 7.57 2paqA1 VAL 25 H -0.05 0.15 0.10 -0.55 8.24 7.88 2paqA1 VAL 25 HA -0.00 0.10 0.58 -0.75 4.13 4.05 2paqA1 VAL 25 HB -0.08 -0.04 0.14 -0.04 2.12 2.10 2paqA1 VAL 25 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 2paqA1 VAL 25 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.87 2paqA1 ARG 26 H -0.06 0.16 -0.03 -0.55 8.46 7.98 2paqA1 ARG 26 HA 0.00 0.14 0.65 -0.75 4.34 4.37 2paqA1 ARG 26 HB2 -0.02 0.03 -0.12 -0.04 1.90 1.75 2paqA1 ARG 26 HB3 -0.03 -0.03 -0.02 -0.04 1.80 1.68 2paqA1 ARG 26 HG2 0.02 0.18 -0.17 -0.04 1.67 1.65 2paqA1 ARG 26 HG3 0.01 -0.01 0.05 -0.04 1.67 1.67 2paqA1 ARG 26 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 2paqA1 ARG 26 HD3 0.01 -0.02 -0.09 -0.04 3.22 3.07 2paqA1 THR 27 H 0.03 0.15 0.05 -0.55 8.28 7.97 2paqA1 THR 27 HA 0.08 0.12 0.60 -0.75 4.39 4.44 2paqA1 THR 27 HB 0.07 0.06 -0.04 -0.04 4.32 4.37 2paqA1 THR 27 HG23 0.06 0.02 -0.05 -0.04 1.22 1.21 2paqA1 GLU 28 H 0.14 0.25 0.18 -0.55 8.60 8.62 2paqA1 GLU 28 HA 0.08 0.08 0.71 -0.75 4.29 4.42 2paqA1 GLU 28 HB2 0.11 0.05 -0.01 -0.04 2.09 2.20 2paqA1 GLU 28 HB3 0.25 -0.01 0.11 -0.04 1.99 2.31 2paqA1 GLU 28 HG2 0.15 -0.03 -0.29 -0.04 2.34 2.14 2paqA1 GLU 28 HG3 0.15 -0.03 -0.02 -0.04 2.34 2.40 2paqA1 ASN 29 H 0.07 0.09 0.17 -0.55 8.53 8.32 2paqA1 ASN 29 HA 0.06 0.31 0.98 -0.75 4.76 5.35 2paqA1 ASN 29 HB2 0.04 0.14 0.11 -0.04 2.88 3.13 2paqA1 ASN 29 HB3 0.04 0.07 -0.02 -0.04 2.79 2.84 2paqA1 ASN 29 HD21 0.03 -0.06 0.07 -0.04 7.03 7.03 2paqA1 ASN 29 HD22 0.03 0.12 0.06 -0.04 7.74 7.92 2paqA1 VAL 30 H 0.04 0.67 0.27 -0.55 8.24 8.67 2paqA1 VAL 30 HA 0.10 0.04 0.48 -0.75 4.13 4.00 2paqA1 VAL 30 HB 0.03 0.18 0.16 -0.04 2.12 2.45 2paqA1 VAL 30 HG13 0.06 0.01 -0.08 -0.04 0.97 0.91 2paqA1 VAL 30 HG23 0.01 0.04 -0.08 -0.04 0.95 0.89 2paqA1 SER 31 H 0.04 0.20 -0.27 -0.55 8.46 7.88 2paqA1 SER 31 HA 0.02 0.13 0.41 -0.75 4.49 4.29 2paqA1 SER 31 HB2 0.01 -0.02 -0.14 -0.04 3.95 3.76 2paqA1 SER 31 HB3 0.03 -0.04 0.02 -0.04 3.93 3.89 2paqA1 GLU 32 H 0.06 0.05 -0.16 -0.55 8.60 8.01 2paqA1 GLU 32 HA 0.05 0.06 0.44 -0.75 4.29 4.09 2paqA1 GLU 32 HB2 0.09 0.04 0.14 -0.04 2.09 2.33 2paqA1 GLU 32 HB3 0.08 0.05 0.03 -0.04 1.99 2.11 2paqA1 GLU 32 HG2 0.04 0.04 0.05 -0.04 2.34 2.43 2paqA1 GLU 32 HG3 0.05 -0.08 0.08 -0.04 2.34 2.34 2paqA1 HIS 33 H 0.19 0.55 -0.14 -0.55 8.41 8.47 2paqA1 HIS 33 HA 0.07 0.03 0.49 -0.75 4.63 4.46 2paqA1 HIS 33 HB2 0.09 0.03 0.04 -0.04 3.26 3.38 2paqA1 HIS 33 HB3 0.05 0.08 0.12 -0.04 3.20 3.40 2paqA1 HIS 33 HD2 0.05 0.01 -0.09 -0.04 6.97 6.90 2paqA1 HIS 33 HE1 0.10 0.03 -0.03 -0.04 7.75 7.81 2paqA1 SER 34 H 0.09 0.65 -0.09 -0.55 8.46 8.57 2paqA1 SER 34 HA -0.09 0.02 0.38 -0.75 4.49 4.04 2paqA1 SER 34 HB2 -0.01 0.02 0.08 -0.04 3.95 4.01 2paqA1 SER 34 HB3 -0.01 0.08 -0.03 -0.04 3.93 3.92 2paqA1 LEU 35 H 0.00 0.47 -0.23 -0.55 8.37 8.07 2paqA1 LEU 35 HA -0.02 0.02 0.44 -0.75 4.35 4.04 2paqA1 LEU 35 HB2 0.00 -0.01 0.07 -0.04 1.64 1.67 2paqA1 LEU 35 HB3 0.02 0.09 0.08 -0.04 1.64 1.79 2paqA1 LEU 35 HG 0.01 0.03 -0.16 -0.04 1.64 1.47 2paqA1 LEU 35 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2paqA1 LEU 35 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 2paqA1 GLN 36 H -0.01 0.36 -0.21 -0.55 8.47 8.06 2paqA1 GLN 36 HA 0.03 0.01 0.37 -0.75 4.36 4.02 2paqA1 GLN 36 HB2 0.06 -0.03 0.11 -0.04 2.15 2.26 2paqA1 GLN 36 HB3 0.02 0.06 0.20 -0.04 2.02 2.26 2paqA1 GLN 36 HG2 0.04 0.02 -0.10 -0.04 2.40 2.32 2paqA1 GLN 36 HG3 0.09 -0.03 0.08 -0.04 2.39 2.50 2paqA1 GLN 36 HE21 0.18 -0.02 -0.02 -0.04 6.97 7.07 2paqA1 GLN 36 HE22 0.22 -0.00 -0.00 -0.04 7.69 7.87 2paqA1 VAL 37 H -0.17 0.66 -0.04 -0.55 8.24 8.14 2paqA1 VAL 37 HA -0.11 -0.02 0.28 -0.75 4.13 3.52 2paqA1 VAL 37 HB -0.17 0.13 0.14 -0.04 2.12 2.17 2paqA1 VAL 37 HG13 -0.07 -0.05 -0.12 -0.04 0.97 0.68 2paqA1 VAL 37 HG23 -0.49 0.04 -0.04 -0.04 0.95 0.41 2paqA1 ALA 38 H -0.05 0.64 -0.09 -0.55 8.40 8.35 2paqA1 ALA 38 HA -0.02 -0.04 0.52 -0.75 4.34 4.05 2paqA1 ALA 38 HB3 -0.01 0.03 0.18 -0.04 1.41 1.57 2paqA1 VAL 40 HA -0.03 -0.13 0.37 -0.75 4.13 3.59 2paqA1 VAL 40 HB -0.12 0.08 0.10 -0.04 2.12 2.14 2paqA1 VAL 40 HG13 -0.57 -0.03 -0.07 -0.04 0.97 0.26 2paqA1 VAL 40 HG23 0.01 0.03 0.06 -0.04 0.95 1.01 2paqA1 ALA 41 H -0.05 0.96 -0.40 -0.55 8.40 8.37 2paqA1 ALA 41 HA -0.07 0.00 0.46 -0.75 4.34 3.98 2paqA1 ALA 41 HB3 -0.04 0.00 0.04 -0.04 1.41 1.37 2paqA1 HIS 42 H 0.09 0.78 0.19 -0.55 8.41 8.93 2paqA1 HIS 42 HA -0.02 -0.02 0.53 -0.75 4.63 4.37 2paqA1 HIS 42 HB2 -0.01 0.05 0.16 -0.04 3.26 3.42 2paqA1 HIS 42 HB3 -0.01 0.12 0.10 -0.04 3.20 3.37 2paqA1 HIS 42 HD2 -0.01 -0.05 -0.23 -0.04 6.97 6.63 2paqA1 HIS 42 HE1 0.01 0.02 -0.08 -0.04 7.75 7.65 2paqA1 ALA 43 H 0.08 0.28 -0.25 -0.55 8.40 7.96 2paqA1 ALA 43 HA -0.08 -0.02 0.47 -0.75 4.34 3.96 2paqA1 ALA 43 HB3 0.12 0.06 0.07 -0.04 1.41 1.62 2paqA1 LEU 44 H -0.02 0.68 -0.07 -0.55 8.37 8.42 2paqA1 LEU 44 HA 0.08 0.05 0.58 -0.75 4.35 4.30 2paqA1 LEU 44 HB2 -0.05 0.13 0.20 -0.04 1.64 1.88 2paqA1 LEU 44 HB3 -0.01 -0.12 0.07 -0.04 1.64 1.54 2paqA1 LEU 44 HG -0.19 0.26 0.04 -0.04 1.64 1.72 2paqA1 LEU 44 HD13 -0.11 0.00 -0.07 -0.04 0.93 0.71 2paqA1 LEU 44 HD23 0.01 -0.04 -0.03 -0.04 0.89 0.78 2paqA1 ALA 45 H -0.07 0.63 -0.15 -0.55 8.40 8.26 2paqA1 ALA 45 HA -0.04 -0.00 0.56 -0.75 4.34 4.11 2paqA1 ALA 45 HB3 -0.08 0.01 0.07 -0.04 1.41 1.37 2paqA1 ALA 46 H -0.23 0.65 0.00 -0.55 8.40 8.27 2paqA1 ALA 46 HA -0.11 -0.02 0.39 -0.75 4.34 3.85 2paqA1 ALA 46 HB3 -0.23 0.02 0.09 -0.04 1.41 1.26 2paqA1 ILE 47 H -0.06 0.70 -0.09 -0.55 8.25 8.25 2paqA1 ILE 47 HA -0.18 0.04 0.61 -0.75 4.18 3.89 2paqA1 ILE 47 HB 0.05 0.12 0.17 -0.04 1.89 2.18 2paqA1 ILE 47 HG12 -0.33 -0.06 0.04 -0.04 1.49 1.09 2paqA1 ILE 47 HG13 -0.01 0.01 0.12 -0.04 1.21 1.29 2paqA1 ILE 47 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.67 2paqA1 ILE 47 HD13 0.34 0.00 -0.09 -0.04 0.88 1.09 2paqA1 LYS 48 H 0.03 0.45 -0.27 -0.55 8.42 8.07 2paqA1 LYS 48 HA 0.31 0.02 0.37 -0.75 4.32 4.27 2paqA1 LYS 48 HB2 0.06 0.19 0.20 -0.04 1.87 2.27 2paqA1 LYS 48 HB3 0.03 0.04 0.16 -0.04 1.79 1.98 2paqA1 LYS 48 HG2 0.07 -0.03 -0.14 -0.04 1.46 1.31 2paqA1 LYS 48 HG3 0.07 -0.01 0.04 -0.04 1.46 1.51 2paqA1 LYS 48 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 2paqA1 LYS 48 HD3 0.01 -0.07 0.01 -0.04 1.68 1.58 2paqA1 LYS 48 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2paqA1 LYS 48 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.87 2paqA1 ASN 49 H -0.02 0.55 -0.08 -0.55 8.53 8.44 2paqA1 ASN 49 HA -0.01 0.00 0.46 -0.75 4.76 4.46 2paqA1 ASN 49 HB2 -0.05 0.10 0.19 -0.04 2.88 3.08 2paqA1 ASN 49 HB3 -0.03 0.03 -0.04 -0.04 2.79 2.71 2paqA1 ASN 49 HD21 -0.03 0.47 0.11 -0.04 7.03 7.54 2paqA1 ASN 49 HD22 -0.04 -0.06 0.00 -0.04 7.74 7.60 2paqA1 ARG 50 H -0.08 0.50 -0.18 -0.55 8.46 8.15 2paqA1 ARG 50 HA -0.07 0.04 0.33 -0.75 4.34 3.88 2paqA1 ARG 50 HB2 -0.07 -0.05 0.11 -0.04 1.90 1.85 2paqA1 ARG 50 HB3 -0.14 0.04 0.22 -0.04 1.80 1.88 2paqA1 ARG 50 HG2 -0.09 -0.04 -0.02 -0.04 1.67 1.49 2paqA1 ARG 50 HG3 -0.14 0.03 -0.23 -0.04 1.67 1.29 2paqA1 ARG 50 HD2 -0.05 -0.03 0.01 -0.04 3.22 3.11 2paqA1 ARG 50 HD3 -0.07 0.02 0.10 -0.04 3.22 3.23 2paqA1 LYS 51 H -0.25 0.58 -0.05 -0.55 8.42 8.15 2paqA1 LYS 51 HA -0.28 0.20 0.93 -0.75 4.32 4.42 2paqA1 LYS 51 HB2 -1.19 0.09 0.07 -0.04 1.87 0.80 2paqA1 LYS 51 HB3 -0.96 -0.04 0.05 -0.04 1.79 0.80 2paqA1 LYS 51 HG2 -0.26 0.04 -0.17 -0.04 1.46 1.03 2paqA1 LYS 51 HG3 -0.40 -0.03 -0.04 -0.04 1.46 0.95 2paqA1 LYS 51 HD2 -0.07 -0.02 -0.02 -0.04 1.69 1.54 2paqA1 LYS 51 HD3 -0.30 0.01 -0.02 -0.04 1.68 1.34 2paqA1 LYS 51 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.97 2paqA1 LYS 51 HE3 -0.22 0.00 0.01 -0.04 2.99 2.74 2paqA1 PHE 52 H -0.04 0.43 0.05 -0.55 8.34 8.22 2paqA1 PHE 52 HA 0.00 0.21 0.93 -0.75 4.62 5.01 2paqA1 PHE 52 HB2 -0.01 -0.04 0.16 -0.04 3.15 3.22 2paqA1 PHE 52 HB3 0.00 -0.05 0.18 -0.04 3.06 3.15 2paqA1 PHE 52 HD2 -0.00 0.00 -0.16 -0.04 7.28 7.08 2paqA1 PHE 52 HE2 0.05 0.01 -0.13 -0.04 7.38 7.27 2paqA1 PHE 52 HZ 0.21 0.03 -0.09 -0.04 7.32 7.44 2paqA1 GLY 53 H 0.02 0.20 -0.16 -0.55 8.43 7.93 2paqA1 GLY 53 HA2 0.02 0.04 0.27 -0.51 4.01 3.84 2paqA1 GLY 53 HA3 0.04 -0.00 0.24 -0.51 4.01 3.79 2paqA1 GLY 54 H 0.04 0.44 -0.13 -0.55 8.43 8.24 2paqA1 GLY 54 HA2 0.02 0.02 0.34 -0.51 4.01 3.87 2paqA1 GLY 54 HA3 0.02 -0.11 -0.04 -0.51 4.01 3.37 2paqA1 ASN 55 H 0.00 0.10 0.06 -0.55 8.53 8.14 2paqA1 ASN 55 HA -0.01 0.20 0.34 -0.75 4.76 4.54 2paqA1 ASN 55 HB2 0.00 0.13 -0.02 -0.04 2.88 2.95 2paqA1 ASN 55 HB3 -0.00 -0.05 0.17 -0.04 2.79 2.87 2paqA1 ASN 55 HD21 -0.00 -0.02 0.04 -0.04 7.03 7.01 2paqA1 ASN 55 HD22 -0.00 -0.02 0.07 -0.04 7.74 7.75 2paqA1 VAL 56 H -0.01 0.14 -0.03 -0.55 8.24 7.79 2paqA1 VAL 56 HA -0.02 0.19 0.84 -0.75 4.13 4.39 2paqA1 VAL 56 HB -0.02 0.00 -0.02 -0.04 2.12 2.03 2paqA1 VAL 56 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.84 2paqA1 VAL 56 HG23 -0.03 0.00 -0.14 -0.04 0.95 0.75 2paqA1 ASN 57 H -0.02 0.19 0.10 -0.55 8.53 8.25 2paqA1 ASN 57 HA -0.01 0.13 0.72 -0.75 4.76 4.85 2paqA1 ASN 57 HB2 -0.02 0.13 0.10 -0.04 2.88 3.05 2paqA1 ASN 57 HB3 -0.02 0.01 0.23 -0.04 2.79 2.97 2paqA1 ASN 57 HD21 -0.02 0.05 0.02 -0.04 7.03 7.05 2paqA1 ASN 57 HD22 -0.02 0.08 0.05 -0.04 7.74 7.81 2paqA1 ALA 58 H 0.00 0.32 0.11 -0.55 8.40 8.29 2paqA1 ALA 58 HA -0.01 0.09 0.26 -0.75 4.34 3.92 2paqA1 ALA 58 HB3 -0.10 0.07 0.08 -0.04 1.41 1.41 2paqA1 GLU 59 H 0.05 0.05 -0.14 -0.55 8.60 8.02 2paqA1 GLU 59 HA 0.07 0.14 0.31 -0.75 4.29 4.05 2paqA1 GLU 59 HB2 0.02 -0.05 0.08 -0.04 2.09 2.09 2paqA1 GLU 59 HB3 0.01 0.08 -0.00 -0.04 1.99 2.04 2paqA1 GLU 59 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 2paqA1 GLU 59 HG3 0.03 0.05 -0.01 -0.04 2.34 2.37 2paqA1 ARG 60 H -0.00 0.02 -0.22 -0.55 8.46 7.70 2paqA1 ARG 60 HA -0.03 0.08 0.43 -0.75 4.34 4.07 2paqA1 ARG 60 HB2 -0.03 -0.06 0.13 -0.04 1.90 1.89 2paqA1 ARG 60 HB3 -0.04 0.13 0.15 -0.04 1.80 2.00 2paqA1 ARG 60 HG2 -0.06 0.00 0.03 -0.04 1.67 1.60 2paqA1 ARG 60 HG3 -0.08 -0.02 -0.05 -0.04 1.67 1.47 2paqA1 ARG 60 HD2 -0.11 0.03 -0.04 -0.04 3.22 3.06 2paqA1 ARG 60 HD3 -0.08 -0.04 0.12 -0.04 3.22 3.18 2paqA1 ILE 61 H -0.02 0.39 -0.26 -0.55 8.25 7.80 2paqA1 ILE 61 HA -0.10 0.01 0.21 -0.75 4.18 3.54 2paqA1 ILE 61 HB -0.01 0.11 0.09 -0.04 1.89 2.04 2paqA1 ILE 61 HG12 -0.04 0.08 -0.07 -0.04 1.49 1.41 2paqA1 ILE 61 HG13 -0.05 -0.01 -0.05 -0.04 1.21 1.06 2paqA1 ILE 61 HG23 -0.04 0.03 -0.29 -0.04 0.93 0.58 2paqA1 ILE 61 HD13 -0.10 -0.02 -0.02 -0.04 0.88 0.70 2paqA1 ALA 62 H 0.04 0.38 -0.13 -0.55 8.40 8.15 2paqA1 ALA 62 HA 0.02 0.05 0.57 -0.75 4.34 4.23 2paqA1 ALA 62 HB3 0.02 0.01 0.15 -0.04 1.41 1.55 2paqA1 LEU 63 H 0.01 0.39 -0.12 -0.55 8.37 8.10 2paqA1 LEU 63 HA 0.09 0.02 0.43 -0.75 4.35 4.14 2paqA1 LEU 63 HB2 0.03 -0.05 0.13 -0.04 1.64 1.70 2paqA1 LEU 63 HB3 0.00 0.09 0.19 -0.04 1.64 1.87 2paqA1 LEU 63 HG 0.09 0.07 -0.12 -0.04 1.64 1.64 2paqA1 LEU 63 HD13 0.21 -0.01 0.04 -0.04 0.93 1.14 2paqA1 LEU 63 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.78 2paqA1 LEU 64 H -0.04 0.38 -0.09 -0.55 8.37 8.07 2paqA1 LEU 64 HA 0.03 0.08 0.44 -0.75 4.35 4.15 2paqA1 LEU 64 HB2 -0.22 0.04 0.09 -0.04 1.64 1.52 2paqA1 LEU 64 HB3 -0.51 -0.04 -0.04 -0.04 1.64 1.00 2paqA1 LEU 64 HG -0.15 0.32 0.05 -0.04 1.64 1.82 2paqA1 LEU 64 HD13 -0.42 -0.06 -0.12 -0.04 0.93 0.28 2paqA1 LEU 64 HD23 -0.19 -0.00 -0.02 -0.04 0.89 0.64 2paqA1 ALA 65 H -0.04 0.50 -0.15 -0.55 8.40 8.16 2paqA1 ALA 65 HA -0.02 -0.06 0.27 -0.75 4.34 3.77 2paqA1 ALA 65 HB3 -0.04 0.00 0.05 -0.04 1.41 1.38 2paqA1 TYR 67 HA 0.09 -0.20 0.36 -0.75 4.56 4.05 2paqA1 TYR 67 HB2 0.11 0.13 0.13 -0.04 3.06 3.39 2paqA1 TYR 67 HB3 0.14 0.03 -0.02 -0.04 2.98 3.09 2paqA1 TYR 67 HD2 0.11 0.11 0.06 -0.04 7.15 7.39 2paqA1 TYR 67 HE2 0.12 -0.04 0.00 -0.04 6.85 6.89 2paqA1 HIS 68 H 0.27 0.51 -1.04 -0.55 8.41 7.60 2paqA1 HIS 68 HA 0.21 0.06 0.29 -0.75 4.63 4.44 2paqA1 HIS 68 HB2 0.13 0.14 0.08 -0.04 3.26 3.58 2paqA1 HIS 68 HB3 0.09 -0.04 0.09 -0.04 3.20 3.30 2paqA1 HIS 68 HD2 0.08 -0.01 -0.07 -0.04 6.97 6.93 2paqA1 HIS 68 HE1 0.06 -0.05 -0.03 -0.04 7.75 7.69 2paqA1 ASP 69 H 0.11 0.18 -0.18 -0.55 8.40 7.96 2paqA1 ASP 69 HA -0.04 0.18 0.80 -0.75 4.63 4.81 2paqA1 ASP 69 HB2 0.08 0.06 0.05 -0.04 2.71 2.86 2paqA1 ASP 69 HB3 0.04 -0.07 0.14 -0.04 2.70 2.76 2paqA1 ALA 70 H 0.10 0.62 -0.25 -0.55 8.40 8.32 2paqA1 ALA 70 HA 0.02 0.00 0.21 -0.75 4.34 3.81 2paqA1 ALA 70 HB3 0.16 0.04 0.10 -0.04 1.41 1.67 2paqA1 SER 71 H 0.04 0.24 -0.26 -0.55 8.46 7.94 2paqA1 SER 71 HA 0.02 0.11 0.31 -0.75 4.49 4.18 2paqA1 SER 71 HB2 -0.02 -0.09 -0.07 -0.04 3.95 3.74 2paqA1 SER 71 HB3 0.02 0.08 0.02 -0.04 3.93 4.01 2paqA1 GLU 72 H 0.01 0.52 -0.46 -0.55 8.60 8.13 2paqA1 GLU 72 HA 0.02 0.08 0.57 -0.75 4.29 4.20 2paqA1 GLU 72 HB2 0.01 0.18 0.03 -0.04 2.09 2.27 2paqA1 GLU 72 HB3 0.01 -0.11 -0.08 -0.04 1.99 1.78 2paqA1 GLU 72 HG2 0.03 0.06 -0.01 -0.04 2.34 2.38 2paqA1 GLU 72 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 2paqA1 VAL 73 H 0.02 0.47 -0.27 -0.55 8.24 7.91 2paqA1 VAL 73 HA 0.03 0.09 0.60 -0.75 4.13 4.10 2paqA1 VAL 73 HB 0.07 0.00 0.06 -0.04 2.12 2.22 2paqA1 VAL 73 HG13 0.01 0.03 -0.07 -0.04 0.97 0.90 2paqA1 VAL 73 HG23 0.04 0.04 -0.16 -0.04 0.95 0.84 2paqA1 LEU 74 H 0.00 0.34 -0.29 -0.55 8.37 7.88 2paqA1 LEU 74 HA 0.01 0.17 0.81 -0.75 4.35 4.59 2paqA1 LEU 74 HB2 -0.03 0.10 0.11 -0.04 1.64 1.78 2paqA1 LEU 74 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.58 2paqA1 LEU 74 HG -0.04 -0.08 -0.11 -0.04 1.64 1.37 2paqA1 LEU 74 HD13 -0.07 0.01 -0.02 -0.04 0.93 0.81 2paqA1 LEU 74 HD23 -0.18 0.02 -0.12 -0.04 0.89 0.57 2paqA1 THR 75 H 0.01 0.13 0.00 -0.55 8.28 7.87 2paqA1 THR 75 HA 0.02 0.13 0.65 -0.75 4.39 4.44 2paqA1 THR 75 HB 0.07 -0.06 0.01 -0.04 4.32 4.30 2paqA1 THR 75 HG23 -0.05 0.01 -0.04 -0.04 1.22 1.11 2paqA1 GLY 76 H 0.03 0.36 -0.02 -0.55 8.43 8.25 2paqA1 GLY 76 HA2 0.02 0.05 0.36 -0.51 4.01 3.93 2paqA1 GLY 76 HA3 0.02 0.10 0.68 -0.51 4.01 4.30 2paqA1 ASP 77 H -0.01 0.17 0.12 -0.55 8.40 8.14 2paqA1 ASP 77 HA -0.02 0.06 0.44 -0.75 4.63 4.36 2paqA1 ASP 77 HB2 -0.04 -0.03 -0.03 -0.04 2.71 2.57 2paqA1 ASP 77 HB3 -0.05 0.06 0.18 -0.04 2.70 2.86 2paqA1 LEU 78 H -0.06 0.17 0.08 -0.55 8.37 8.01 2paqA1 LEU 78 HA -0.16 0.26 1.00 -0.75 4.35 4.70 2paqA1 LEU 78 HB2 -0.39 0.03 -0.04 -0.04 1.64 1.20 2paqA1 LEU 78 HB3 -0.74 -0.06 0.11 -0.04 1.64 0.91 2paqA1 LEU 78 HG -0.25 0.03 0.03 -0.04 1.64 1.41 2paqA1 LEU 78 HD13 -0.64 -0.03 -0.04 -0.04 0.93 0.18 2paqA1 LEU 78 HD23 -0.31 0.01 -0.24 -0.04 0.89 0.30 2paqA1 PRO 79 HA -0.22 -0.02 0.37 -0.51 4.44 4.06 2paqA1 PRO 79 HB2 -0.11 0.09 -0.12 -0.04 2.28 2.10 2paqA1 PRO 79 HB3 -0.14 -0.04 0.06 -0.04 2.02 1.85 2paqA1 PRO 79 HG2 -0.08 0.04 0.02 -0.04 2.03 1.97 2paqA1 PRO 79 HG3 -0.11 -0.03 0.05 -0.04 2.03 1.90 2paqA1 PRO 79 HD2 -0.12 0.10 0.14 -0.04 3.68 3.76 2paqA1 PRO 79 HD3 -0.11 0.34 0.01 -0.04 3.65 3.85 2paqA1 THR 80 H -0.18 0.04 0.14 -0.55 8.28 7.72 2paqA1 THR 80 HA -0.11 0.12 0.22 -0.75 4.39 3.87 2paqA1 THR 80 HB -0.06 0.02 0.04 -0.04 4.32 4.28 2paqA1 THR 80 HG23 -0.15 -0.00 0.09 -0.04 1.22 1.11 2paqA1 PRO 81 HA -0.07 0.11 0.05 -0.51 4.44 4.01 2paqA1 PRO 81 HB2 -0.03 -0.00 0.17 -0.04 2.28 2.38 2paqA1 PRO 81 HB3 -0.04 0.01 0.58 -0.04 2.02 2.53 2paqA1 PRO 81 HG2 -0.04 -0.00 0.29 -0.04 2.03 2.25 2paqA1 PRO 81 HG3 -0.08 0.05 -0.24 -0.04 2.03 1.72 2paqA1 PRO 81 HD2 -0.05 0.05 0.14 -0.04 3.68 3.77 2paqA1 PRO 81 HD3 -0.11 0.21 0.12 -0.04 3.65 3.83 2paqA1 GLN 91 HA 0.06 -0.01 0.24 -0.75 4.36 3.90 2paqA1 GLU 92 H 0.03 0.29 0.14 -0.55 8.60 8.52 2paqA1 GLU 92 HA 0.01 0.05 0.67 -0.75 4.29 4.26 2paqA1 GLU 92 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 2paqA1 GLU 92 HB3 0.02 0.07 0.15 -0.04 1.99 2.19 2paqA1 GLU 92 HG2 0.01 0.05 -0.00 -0.04 2.34 2.36 2paqA1 GLU 92 HG3 0.01 -0.03 -0.12 -0.04 2.34 2.16 2paqA1 TYR 93 H 0.15 0.23 -0.17 -0.55 8.29 7.95 2paqA1 TYR 93 HA -0.02 0.09 0.58 -0.75 4.56 4.46 2paqA1 TYR 93 HB2 -0.02 0.05 0.07 -0.04 3.06 3.11 2paqA1 TYR 93 HB3 -0.03 0.05 -0.03 -0.04 2.98 2.92 2paqA1 TYR 93 HD2 -0.03 -0.01 -0.09 -0.04 7.15 6.98 2paqA1 TYR 93 HE2 -0.04 0.04 -0.03 -0.04 6.85 6.78 2paqA1 LYS 94 H 0.04 0.35 -0.41 -0.55 8.42 7.85 2paqA1 LYS 94 HA -0.06 0.10 0.60 -0.75 4.32 4.22 2paqA1 ALA 95 H -0.05 0.18 -0.15 -0.55 8.40 7.84 2paqA1 ALA 95 HA -0.06 0.07 0.47 -0.75 4.34 4.06 2paqA1 ALA 95 HB3 -0.04 0.04 0.12 -0.04 1.41 1.49 2paqA1 ILE 96 H -0.16 0.32 -0.28 -0.55 8.25 7.58 2paqA1 ILE 96 HA -0.13 0.04 0.44 -0.75 4.18 3.78 2paqA1 ILE 96 HB -0.43 0.07 0.13 -0.04 1.89 1.62 2paqA1 ILE 96 HG12 -0.07 0.00 0.01 -0.04 1.49 1.39 2paqA1 ILE 96 HG13 -0.08 -0.05 0.00 -0.04 1.21 1.04 2paqA1 ILE 96 HG23 -0.27 0.01 -0.19 -0.04 0.93 0.44 2paqA1 ILE 96 HD13 0.01 0.00 -0.07 -0.04 0.88 0.78 2paqA1 GLU 97 H -0.34 0.44 -0.19 -0.55 8.60 7.97 2paqA1 GLU 97 HA -0.19 0.03 0.61 -0.75 4.29 3.99 2paqA1 GLU 97 HB2 -0.23 0.01 0.11 -0.04 2.09 1.94 2paqA1 GLU 97 HB3 -0.24 0.15 0.27 -0.04 1.99 2.12 2paqA1 GLU 97 HG2 -0.09 0.03 -0.05 -0.04 2.34 2.18 2paqA1 GLU 97 HG3 -0.09 -0.05 -0.04 -0.04 2.34 2.12 2paqA1 LYS 98 H -0.12 0.51 -0.21 -0.55 8.42 8.05 2paqA1 LYS 98 HA -0.06 -0.00 0.41 -0.75 4.32 3.92 2paqA1 LYS 98 HB2 -0.07 0.07 0.16 -0.04 1.87 1.99 2paqA1 LYS 98 HB3 -0.07 0.26 0.21 -0.04 1.79 2.15 2paqA1 LYS 98 HG2 -0.05 -0.02 -0.05 -0.04 1.46 1.30 2paqA1 LYS 98 HG3 -0.05 -0.04 0.06 -0.04 1.46 1.39 2paqA1 LYS 98 HD2 -0.05 -0.00 -0.00 -0.04 1.69 1.60 2paqA1 LYS 98 HD3 -0.05 -0.01 0.03 -0.04 1.68 1.61 2paqA1 LYS 98 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.88 2paqA1 LYS 98 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.89 2paqA1 ILE 99 H -0.09 0.28 -0.35 -0.55 8.25 7.53 2paqA1 ILE 99 HA -0.05 0.01 0.39 -0.75 4.18 3.78 2paqA1 ILE 99 HB -0.07 0.17 0.13 -0.04 1.89 2.08 2paqA1 ILE 99 HG12 -0.07 0.17 0.06 -0.04 1.49 1.60 2paqA1 ILE 99 HG13 -0.05 -0.06 -0.01 -0.04 1.21 1.05 2paqA1 ILE 99 HG23 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2paqA1 ILE 99 HD13 -0.05 -0.06 -0.09 -0.04 0.88 0.65 2paqA1 ALA 100 H -0.08 0.40 -0.19 -0.55 8.40 7.99 2paqA1 ALA 100 HA -0.05 0.03 0.38 -0.75 4.34 3.95 2paqA1 ALA 100 HB3 -0.06 0.04 0.12 -0.04 1.41 1.47 2paqA1 GLN 101 H -0.04 0.60 -0.09 -0.55 8.47 8.39 2paqA1 GLN 101 HA 0.02 0.00 0.47 -0.75 4.36 4.11 2paqA1 GLN 101 HB2 -0.02 0.13 0.14 -0.04 2.15 2.36 2paqA1 GLN 101 HB3 0.01 -0.06 -0.12 -0.04 2.02 1.80 2paqA1 GLN 101 HG2 0.02 0.05 0.03 -0.04 2.40 2.46 2paqA1 GLN 101 HG3 -0.03 0.06 0.09 -0.04 2.39 2.47 2paqA1 GLN 101 HE21 -0.05 -0.11 0.04 -0.04 6.97 6.80 2paqA1 GLN 101 HE22 -0.03 -0.00 0.05 -0.04 7.69 7.67 2paqA1 GLN 102 H -0.03 0.45 -0.17 -0.55 8.47 8.18 2paqA1 GLN 102 HA -0.01 -0.01 0.36 -0.75 4.36 3.94 2paqA1 GLN 102 HB2 -0.03 0.03 0.11 -0.04 2.15 2.22 2paqA1 GLN 102 HB3 -0.03 0.09 0.14 -0.04 2.02 2.19 2paqA1 GLN 102 HG2 -0.03 -0.03 -0.01 -0.04 2.40 2.29 2paqA1 GLN 102 HG3 -0.02 0.01 -0.12 -0.04 2.39 2.22 2paqA1 GLN 102 HE21 -0.02 -0.00 -0.07 -0.04 6.97 6.84 2paqA1 GLN 102 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.58 2paqA1 LYS 103 H -0.03 0.57 -0.14 -0.55 8.42 8.26 2paqA1 LYS 103 HA -0.02 -0.05 0.42 -0.75 4.32 3.91 2paqA1 LYS 103 HB2 -0.04 0.22 0.17 -0.04 1.87 2.17 2paqA1 LYS 103 HB3 -0.05 -0.06 -0.02 -0.04 1.79 1.62 2paqA1 LYS 103 HG2 -0.03 -0.08 0.05 -0.04 1.46 1.36 2paqA1 LYS 103 HG3 -0.04 0.18 0.03 -0.04 1.46 1.59 2paqA1 LYS 103 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 2paqA1 LYS 103 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.60 2paqA1 LYS 103 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2paqA1 LYS 103 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 2paqA1 LEU 104 H 0.00 0.43 -0.32 -0.55 8.37 7.94 2paqA1 LEU 104 HA 0.05 -0.03 0.38 -0.75 4.35 3.99 2paqA1 LEU 104 HB2 0.04 0.13 0.16 -0.04 1.64 1.92 2paqA1 LEU 104 HB3 0.11 0.02 0.11 -0.04 1.64 1.84 2paqA1 LEU 104 HG 0.28 -0.03 -0.05 -0.04 1.64 1.80 2paqA1 LEU 104 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 2paqA1 LEU 104 HD23 0.08 -0.01 -0.18 -0.04 0.89 0.74 2paqA1 VAL 105 H 0.02 0.66 0.06 -0.55 8.24 8.43 2paqA1 VAL 105 HA -0.08 -0.06 0.38 -0.75 4.13 3.62 2paqA1 VAL 105 HB -0.01 0.08 0.17 -0.04 2.12 2.32 2paqA1 VAL 105 HG13 -0.03 -0.04 -0.14 -0.04 0.97 0.72 2paqA1 VAL 105 HG23 0.02 0.01 -0.01 -0.04 0.95 0.92 2paqA1 ASP 106 H -0.02 0.71 -0.19 -0.55 8.40 8.34 2paqA1 ASP 106 HA -0.04 -0.06 0.14 -0.75 4.63 3.92 2paqA1 ASP 106 HB2 -0.02 0.19 0.13 -0.04 2.71 2.97 2paqA1 ASP 106 HB3 -0.02 -0.10 0.11 -0.04 2.70 2.65 2paqA1 VAL 108 HA -0.39 -0.17 0.31 -0.75 4.13 3.12 2paqA1 VAL 108 HB -0.24 0.06 0.01 -0.04 2.12 1.91 2paqA1 VAL 108 HG13 -0.33 -0.02 -0.16 -0.04 0.97 0.43 2paqA1 VAL 108 HG23 -1.03 0.02 0.07 -0.04 0.95 -0.03 2paqA1 PRO 109 HA -0.05 0.11 0.54 -0.51 4.44 4.53 2paqA1 PRO 109 HB2 -0.02 -0.15 0.05 -0.04 2.28 2.12 2paqA1 PRO 109 HB3 -0.02 0.10 0.14 -0.04 2.02 2.20 2paqA1 PRO 109 HG2 -0.01 0.01 0.11 -0.04 2.03 2.09 2paqA1 PRO 109 HG3 -0.03 0.10 0.12 -0.04 2.03 2.19 2paqA1 PRO 109 HD2 -0.17 0.05 0.17 -0.04 3.68 3.69 2paqA1 PRO 109 HD3 -0.12 0.06 0.20 -0.04 3.65 3.75 2paqA1 GLU 110 H -0.03 0.18 0.24 -0.55 8.60 8.45 2paqA1 GLU 110 HA -0.03 0.10 0.40 -0.75 4.29 4.02 2paqA1 GLU 110 HB2 -0.02 0.11 0.20 -0.04 2.09 2.34 2paqA1 GLU 110 HB3 -0.01 -0.07 0.19 -0.04 1.99 2.06 2paqA1 GLU 110 HG2 -0.01 -0.02 -0.10 -0.04 2.34 2.16 2paqA1 GLU 110 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 2paqA1 GLU 111 H -0.01 0.08 -0.25 -0.55 8.60 7.87 2paqA1 GLU 111 HA 0.00 0.07 0.30 -0.75 4.29 3.92 2paqA1 GLU 111 HB2 0.00 -0.02 0.08 -0.04 2.09 2.12 2paqA1 GLU 111 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 2paqA1 GLU 111 HG2 0.02 0.02 0.02 -0.04 2.34 2.35 2paqA1 GLU 111 HG3 0.01 -0.00 0.09 -0.04 2.34 2.40 2paqA1 LEU 112 H 0.01 0.59 -0.31 -0.55 8.37 8.11 2paqA1 LEU 112 HA 0.07 0.16 0.90 -0.75 4.35 4.73 2paqA1 LEU 112 HB2 0.04 0.13 0.02 -0.04 1.64 1.80 2paqA1 LEU 112 HB3 0.31 -0.06 0.15 -0.04 1.64 2.00 2paqA1 LEU 112 HG 0.05 -0.09 -0.14 -0.04 1.64 1.43 2paqA1 LEU 112 HD13 0.10 0.00 0.02 -0.04 0.93 1.01 2paqA1 LEU 112 HD23 0.11 0.03 -0.04 -0.04 0.89 0.95 2paqA1 ARG 113 H 0.01 0.50 -0.09 -0.55 8.46 8.32 2paqA1 ARG 113 HA -0.01 0.07 0.05 -0.75 4.34 3.70 2paqA1 ARG 113 HB2 -0.04 0.15 -0.10 -0.04 1.90 1.87 2paqA1 ARG 113 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.77 2paqA1 ARG 113 HG2 -0.02 -0.14 -0.11 -0.04 1.67 1.36 2paqA1 ARG 113 HG3 -0.07 0.16 -0.01 -0.04 1.67 1.71 2paqA1 ARG 113 HD2 -0.03 -0.11 -0.08 -0.04 3.22 2.97 2paqA1 ARG 113 HD3 -0.04 -0.05 -0.19 -0.04 3.22 2.90 2paqA1 ASP 114 H 0.01 0.17 -0.13 -0.55 8.40 7.90 2paqA1 ASP 114 HA 0.00 0.07 0.46 -0.75 4.63 4.41 2paqA1 ASP 114 HB2 -0.01 0.01 0.07 -0.04 2.71 2.74 2paqA1 ASP 114 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 2paqA1 ILE 115 H 0.00 0.41 -0.37 -0.55 8.25 7.74 2paqA1 ILE 115 HA -0.14 0.07 0.58 -0.75 4.18 3.94 2paqA1 ILE 115 HB -0.20 0.13 0.14 -0.04 1.89 1.91 2paqA1 ILE 115 HG12 -0.03 -0.12 -0.03 -0.04 1.49 1.27 2paqA1 ILE 115 HG13 0.02 0.01 0.10 -0.04 1.21 1.30 2paqA1 ILE 115 HG23 -0.40 -0.02 -0.05 -0.04 0.93 0.42 2paqA1 ILE 115 HD13 -0.05 -0.01 0.01 -0.04 0.88 0.78 2paqA1 PHE 116 H 0.07 0.28 -0.01 -0.55 8.34 8.12 2paqA1 PHE 116 HA -0.18 0.09 0.53 -0.75 4.62 4.31 2paqA1 PHE 116 HB2 -0.28 0.07 0.07 -0.04 3.15 2.97 2paqA1 PHE 116 HB3 -0.31 0.02 0.01 -0.04 3.06 2.73 2paqA1 PHE 116 HD2 -0.14 0.12 0.01 -0.04 7.28 7.23 2paqA1 PHE 116 HE2 0.17 -0.01 -0.01 -0.04 7.38 7.48 2paqA1 PHE 116 HZ 0.24 -0.03 -0.02 -0.04 7.32 7.47 2paqA1 ALA 117 H 0.01 0.64 0.03 -0.55 8.40 8.54 2paqA1 ALA 117 HA 0.02 0.02 0.31 -0.75 4.34 3.94 2paqA1 ALA 117 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 2paqA1 PRO 118 HA 0.06 -0.03 0.45 -0.51 4.44 4.41 2paqA1 PRO 118 HB2 -0.07 0.06 -0.09 -0.04 2.28 2.14 2paqA1 PRO 118 HB3 -0.13 -0.10 0.11 -0.04 2.02 1.86 2paqA1 PRO 118 HG2 -0.08 0.14 0.03 -0.04 2.03 2.08 2paqA1 PRO 118 HG3 -0.06 -0.01 0.06 -0.04 2.03 1.98 2paqA1 PRO 118 HD2 -0.06 0.14 -0.69 -0.04 3.68 3.02 2paqA1 PRO 118 HD3 0.00 0.06 0.02 -0.04 3.65 3.69 2paqA1 LEU 119 H -0.07 0.26 -0.39 -0.55 8.37 7.62 2paqA1 LEU 119 HA 0.03 0.02 0.62 -0.75 4.35 4.26 2paqA1 LEU 119 HB2 -0.34 0.13 0.07 -0.04 1.64 1.46 2paqA1 LEU 119 HB3 -0.27 0.06 0.02 -0.04 1.64 1.41 2paqA1 LEU 119 HG -0.24 0.15 0.09 -0.04 1.64 1.60 2paqA1 LEU 119 HD13 -0.46 -0.03 -0.02 -0.04 0.93 0.38 2paqA1 LEU 119 HD23 -0.09 -0.03 -0.08 -0.04 0.89 0.65 2paqA1 ILE 120 H 0.04 0.33 -0.11 -0.55 8.25 7.96 2paqA1 ILE 120 HA 0.18 0.17 0.49 -0.75 4.18 4.27 2paqA1 ILE 120 HB 0.07 0.03 0.08 -0.04 1.89 2.03 2paqA1 ILE 120 HG12 0.05 0.29 0.03 -0.04 1.49 1.82 2paqA1 ILE 120 HG13 0.13 -0.05 -0.09 -0.04 1.21 1.16 2paqA1 ILE 120 HG23 0.10 -0.03 -0.07 -0.04 0.93 0.89 2paqA1 ILE 120 HD13 0.31 -0.02 -0.07 -0.04 0.88 1.06 2paqA1 ASP 121 H 0.09 0.41 0.08 -0.55 8.40 8.43 2paqA1 ASP 121 HA 0.02 0.10 0.71 -0.75 4.63 4.70 2paqA1 ASP 121 HB2 0.03 0.00 -0.00 -0.04 2.71 2.70 2paqA1 ASP 121 HB3 0.10 0.01 0.03 -0.04 2.70 2.80 2paqA1 GLU 122 H -0.09 0.14 0.03 -0.55 8.60 8.13 2paqA1 GLU 122 HA -0.90 0.11 0.52 -0.75 4.29 3.28 2paqA1 GLU 122 HB2 -0.19 -0.03 0.19 -0.04 2.09 2.02 2paqA1 GLU 122 HB3 -0.40 -0.02 0.13 -0.04 1.99 1.66 2paqA1 GLU 122 HG2 -0.20 -0.03 0.03 -0.04 2.34 2.09 2paqA1 GLU 122 HG3 -0.79 0.04 -0.02 -0.04 2.34 1.53 2paqA1 HIS 123 H 0.14 0.39 0.09 -0.55 8.41 8.49 2paqA1 HIS 123 HA -0.00 0.20 0.80 -0.75 4.63 4.88 2paqA1 HIS 123 HB2 -0.01 0.02 -0.23 -0.04 3.26 3.00 2paqA1 HIS 123 HB3 0.01 0.02 -0.19 -0.04 3.20 3.00 2paqA1 HIS 123 HD2 0.01 0.00 -0.15 -0.04 6.97 6.79 2paqA1 HIS 123 HE1 0.00 -0.02 -0.09 -0.04 7.75 7.60 2paqA1 ALA 124 H -0.11 0.22 0.16 -0.55 8.40 8.12 2paqA1 ALA 124 HA -0.24 0.05 0.60 -0.75 4.34 4.00 2paqA1 ALA 124 HB3 -0.03 0.02 0.07 -0.04 1.41 1.42 2paqA1 TYR 125 H 0.41 0.02 -0.29 -0.55 8.29 7.88 2paqA1 TYR 125 HA -0.02 -0.06 0.03 -0.75 4.56 3.76 2paqA1 TYR 125 HB2 0.02 0.03 -0.08 -0.04 3.06 2.99 2paqA1 TYR 125 HB3 0.00 -0.03 -0.09 -0.04 2.98 2.83 2paqA1 TYR 125 HD2 0.00 -0.13 0.02 -0.04 7.15 7.01 2paqA1 TYR 125 HE2 0.02 0.15 -0.08 -0.04 6.85 6.90 2paqA1 SER 126 H 0.01 0.02 0.12 -0.55 8.46 8.06 2paqA1 SER 126 HA 0.03 0.21 0.75 -0.75 4.49 4.73 2paqA1 SER 126 HB2 0.01 0.05 0.18 -0.04 3.95 4.14 2paqA1 SER 126 HB3 -0.00 0.11 0.19 -0.04 3.93 4.18 2paqA1 ASP 127 H 0.03 0.20 0.13 -0.55 8.40 8.20 2paqA1 ASP 127 HA 0.05 0.13 0.36 -0.75 4.63 4.41 2paqA1 ASP 127 HB2 0.02 -0.04 0.10 -0.04 2.71 2.75 2paqA1 ASP 127 HB3 0.02 0.06 0.04 -0.04 2.70 2.79 2paqA1 GLU 128 H 0.01 0.10 -0.13 -0.55 8.60 8.03 2paqA1 GLU 128 HA 0.00 0.13 0.43 -0.75 4.29 4.10 2paqA1 GLU 129 H 0.00 0.07 -0.38 -0.55 8.60 7.74 2paqA1 GLU 129 HA -0.05 0.06 0.49 -0.75 4.29 4.04 2paqA1 GLU 129 HB2 -0.03 0.06 0.15 -0.04 2.09 2.22 2paqA1 GLU 129 HB3 -0.15 0.07 0.01 -0.04 1.99 1.87 2paqA1 GLU 129 HG2 -0.06 0.02 -0.01 -0.04 2.34 2.25 2paqA1 GLU 129 HG3 -0.03 -0.09 -0.00 -0.04 2.34 2.17 2paqA1 LYS 130 H 0.10 0.52 -0.11 -0.55 8.42 8.38 2paqA1 LYS 130 HA 0.28 0.06 0.36 -0.75 4.32 4.27 2paqA1 SER 131 H 0.03 0.51 -0.22 -0.55 8.46 8.24 2paqA1 SER 131 HA 0.01 0.05 0.50 -0.75 4.49 4.29 2paqA1 SER 131 HB2 0.01 0.00 0.09 -0.04 3.95 4.01 2paqA1 SER 131 HB3 0.00 0.01 0.18 -0.04 3.93 4.09 2paqA1 LEU 132 H -0.02 0.58 -0.04 -0.55 8.37 8.34 2paqA1 LEU 132 HA -0.04 0.04 0.54 -0.75 4.35 4.14 2paqA1 LEU 132 HB2 -0.04 0.08 0.14 -0.04 1.64 1.77 2paqA1 LEU 132 HB3 -0.05 -0.01 0.04 -0.04 1.64 1.58 2paqA1 LEU 132 HG -0.02 0.07 0.08 -0.04 1.64 1.73 2paqA1 LEU 132 HD13 -0.03 -0.04 -0.05 -0.04 0.93 0.77 2paqA1 LEU 132 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.74 2paqA1 VAL 133 H -0.05 0.38 -0.31 -0.55 8.24 7.72 2paqA1 VAL 133 HA -0.10 0.06 0.41 -0.75 4.13 3.75 2paqA1 VAL 133 HB -0.12 0.09 0.09 -0.04 2.12 2.13 2paqA1 VAL 133 HG13 -0.42 0.00 -0.12 -0.04 0.97 0.39 2paqA1 VAL 133 HG23 -0.15 0.05 -0.01 -0.04 0.95 0.79 2paqA1 LYS 134 H -0.03 0.47 -0.09 -0.55 8.42 8.21 2paqA1 LYS 134 HA 0.01 -0.00 0.53 -0.75 4.32 4.11 2paqA1 LYS 134 HB2 0.01 0.11 0.18 -0.04 1.87 2.13 2paqA1 LYS 134 HB3 0.03 -0.03 0.01 -0.04 1.79 1.76 2paqA1 LYS 134 HG2 0.08 -0.05 0.03 -0.04 1.46 1.48 2paqA1 LYS 134 HG3 0.03 0.04 0.07 -0.04 1.46 1.55 2paqA1 LYS 134 HD2 0.07 -0.05 -0.03 -0.04 1.69 1.64 2paqA1 LYS 134 HD3 0.04 0.03 -0.14 -0.04 1.68 1.58 2paqA1 LYS 134 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 2paqA1 LYS 134 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 2paqA1 GLN 135 H -0.03 0.59 -0.14 -0.55 8.47 8.34 2paqA1 GLN 135 HA -0.03 0.06 0.50 -0.75 4.36 4.14 2paqA1 GLN 135 HB2 -0.05 0.08 0.17 -0.04 2.15 2.31 2paqA1 GLN 135 HB3 -0.06 -0.05 -0.05 -0.04 2.02 1.81 2paqA1 GLN 135 HG2 -0.03 0.11 0.05 -0.04 2.40 2.49 2paqA1 GLN 135 HG3 -0.02 0.20 0.07 -0.04 2.39 2.59 2paqA1 GLN 135 HE21 -0.02 -0.13 -0.08 -0.04 6.97 6.69 2paqA1 GLN 135 HE22 -0.02 -0.01 -0.36 -0.04 7.69 7.26 2paqA1 ALA 136 H -0.07 0.52 -0.20 -0.55 8.40 8.11 2paqA1 ALA 136 HA -0.14 -0.01 0.34 -0.75 4.34 3.77 2paqA1 ALA 136 HB3 -0.09 0.05 0.10 -0.04 1.41 1.43 2paqA1 ASP 137 H -0.02 0.69 -0.05 -0.55 8.40 8.46 2paqA1 ASP 137 HA 0.07 -0.01 0.46 -0.75 4.63 4.40 2paqA1 ASP 137 HB2 0.08 0.10 0.12 -0.04 2.71 2.98 2paqA1 ASP 137 HB3 0.09 0.06 0.14 -0.04 2.70 2.94 2paqA1 ALA 138 H 0.04 0.62 -0.21 -0.55 8.40 8.30 2paqA1 ALA 138 HA 0.10 -0.04 0.45 -0.75 4.34 4.10 2paqA1 ALA 138 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 2paqA1 LEU 139 H -0.01 0.66 -0.11 -0.55 8.37 8.36 2paqA1 LEU 139 HA 0.05 0.00 0.48 -0.75 4.35 4.12 2paqA1 LEU 139 HB2 -0.14 0.12 0.14 -0.04 1.64 1.71 2paqA1 LEU 139 HB3 -0.11 -0.06 -0.04 -0.04 1.64 1.39 2paqA1 LEU 139 HG -0.08 0.09 -0.01 -0.04 1.64 1.60 2paqA1 LEU 139 HD13 -0.38 -0.02 -0.13 -0.04 0.93 0.36 2paqA1 LEU 139 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2paqA1 CYS 140 H 0.06 0.62 -0.19 -0.55 8.50 8.44 2paqA1 CYS 140 HA 0.07 0.00 0.37 -0.75 4.58 4.26 2paqA1 CYS 140 HB2 0.16 0.09 0.13 -0.04 2.97 3.30 2paqA1 CYS 140 HB3 0.19 -0.08 0.02 -0.04 2.97 3.05 2paqA1 ALA 141 H 0.24 0.62 -0.08 -0.55 8.40 8.64 2paqA1 ALA 141 HA 0.50 -0.01 0.57 -0.75 4.34 4.65 2paqA1 ALA 141 HB3 0.34 0.03 0.11 -0.04 1.41 1.85 2paqA1 TYR 142 H 0.29 0.58 -0.16 -0.55 8.29 8.45 2paqA1 TYR 142 HA 0.06 -0.04 0.53 -0.75 4.56 4.36 2paqA1 TYR 142 HB2 0.06 0.06 0.10 -0.04 3.06 3.24 2paqA1 TYR 142 HB3 0.02 0.18 0.19 -0.04 2.98 3.33 2paqA1 TYR 142 HD2 0.02 0.01 -0.06 -0.04 7.15 7.08 2paqA1 TYR 142 HE2 0.03 0.00 -0.07 -0.04 6.85 6.77 2paqA1 LEU 143 H 0.08 0.81 0.04 -0.55 8.37 8.76 2paqA1 LEU 143 HA -0.29 0.02 0.50 -0.75 4.35 3.83 2paqA1 LEU 143 HB2 -0.07 0.07 0.17 -0.04 1.64 1.77 2paqA1 LEU 143 HB3 -0.35 -0.05 0.04 -0.04 1.64 1.24 2paqA1 LEU 143 HG -0.05 0.24 0.00 -0.04 1.64 1.79 2paqA1 LEU 143 HD13 -0.19 -0.02 -0.05 -0.04 0.93 0.63 2paqA1 LEU 143 HD23 -0.64 -0.02 0.02 -0.04 0.89 0.20 2paqA1 LYS 144 H -0.01 0.52 -0.30 -0.55 8.42 8.07 2paqA1 LYS 144 HA -0.16 -0.02 0.39 -0.75 4.32 3.78 2paqA1 LYS 144 HB2 0.02 -0.02 0.11 -0.04 1.87 1.94 2paqA1 LYS 144 HB3 0.03 0.23 0.24 -0.04 1.79 2.25 2paqA1 LYS 144 HG2 -0.46 -0.04 -0.01 -0.04 1.46 0.91 2paqA1 LYS 144 HG3 -0.89 0.00 -0.34 -0.04 1.46 0.18 2paqA1 LYS 144 HD2 -0.43 -0.08 0.06 -0.04 1.69 1.19 2paqA1 LYS 144 HD3 -0.13 -0.00 0.01 -0.04 1.68 1.51 2paqA1 LYS 144 HE2 -0.34 -0.03 -0.02 -0.04 2.99 2.56 2paqA1 LYS 144 HE3 -0.99 -0.02 -0.03 -0.04 2.99 1.91 2paqA1 CYS 145 H -0.22 0.50 -0.05 -0.55 8.50 8.19 2paqA1 CYS 145 HA -0.49 -0.05 0.51 -0.75 4.58 3.79 2paqA1 CYS 145 HB2 -0.19 0.20 0.18 -0.04 2.97 3.12 2paqA1 CYS 145 HB3 -0.08 -0.04 0.05 -0.04 2.97 2.87 2paqA1 LEU 146 H -0.32 0.56 -0.16 -0.55 8.37 7.91 2paqA1 LEU 146 HA -0.19 -0.04 0.44 -0.75 4.35 3.81 2paqA1 LEU 146 HB2 -0.18 0.17 0.19 -0.04 1.64 1.78 2paqA1 LEU 146 HB3 -0.10 0.06 0.08 -0.04 1.64 1.64 2paqA1 LEU 146 HG -0.57 0.17 0.01 -0.04 1.64 1.21 2paqA1 LEU 146 HD13 -0.10 -0.01 -0.01 -0.04 0.93 0.76 2paqA1 LEU 146 HD23 -0.45 -0.04 -0.03 -0.04 0.89 0.33 2paqA1 GLU 147 H -0.18 0.51 -0.09 -0.55 8.60 8.29 2paqA1 GLU 147 HA -0.03 0.05 0.41 -0.75 4.29 3.97 2paqA1 GLU 147 HB2 -0.16 0.10 0.21 -0.04 2.09 2.20 2paqA1 GLU 147 HB3 -0.07 -0.09 0.01 -0.04 1.99 1.80 2paqA1 GLU 147 HG2 0.10 -0.02 0.02 -0.04 2.34 2.39 2paqA1 GLU 147 HG3 0.02 0.24 0.04 -0.04 2.34 2.60 2paqA1 GLU 148 H -0.38 0.60 -0.05 -0.55 8.60 8.23 2paqA1 GLU 148 HA -0.22 -0.03 0.45 -0.75 4.29 3.73 2paqA1 GLU 148 HB2 -0.80 0.13 0.21 -0.04 2.09 1.59 2paqA1 GLU 148 HB3 -0.42 -0.06 0.09 -0.04 1.99 1.55 2paqA1 GLU 148 HG2 -0.68 0.12 0.12 -0.04 2.34 1.85 2paqA1 GLU 148 HG3 -1.97 0.01 0.05 -0.04 2.34 0.39 2paqA1 LEU 149 H -0.18 0.58 -0.10 -0.55 8.37 8.12 2paqA1 LEU 149 HA -0.05 0.02 0.40 -0.75 4.35 3.96 2paqA1 LEU 149 HB2 -0.10 0.15 0.16 -0.04 1.64 1.81 2paqA1 LEU 149 HB3 -0.07 -0.05 -0.04 -0.04 1.64 1.45 2paqA1 LEU 149 HG -0.02 -0.10 -0.02 -0.04 1.64 1.46 2paqA1 LEU 149 HD13 -0.04 0.12 -0.08 -0.04 0.93 0.90 2paqA1 LEU 149 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 2paqA1 ALA 150 H -0.08 0.52 -0.27 -0.55 8.40 8.01 2paqA1 ALA 150 HA -0.10 0.03 0.42 -0.75 4.34 3.94 2paqA1 ALA 150 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2paqA1 ALA 151 H -0.06 0.38 -0.20 -0.55 8.40 7.98 2paqA1 ALA 151 HA -0.01 0.08 0.72 -0.75 4.34 4.37 2paqA1 ALA 151 HB3 -0.04 -0.01 0.14 -0.04 1.41 1.46 2paqA1 GLY 152 H -0.04 0.39 -0.50 -0.55 8.43 7.74 2paqA1 GLY 152 HA2 -0.02 0.02 0.25 -0.51 4.01 3.75 2paqA1 GLY 152 HA3 -0.01 0.10 0.61 -0.51 4.01 4.19 2paqA1 ASN 153 H -0.03 0.53 0.08 -0.55 8.53 8.56 2paqA1 ASN 153 HA 0.02 0.10 0.72 -0.75 4.76 4.85 2paqA1 ASN 153 HB2 0.00 0.05 -0.09 -0.04 2.88 2.80 2paqA1 ASN 153 HB3 -0.01 0.02 0.06 -0.04 2.79 2.83 2paqA1 ASN 153 HD21 0.26 0.97 0.14 -0.04 7.03 8.36 2paqA1 ASN 153 HD22 0.10 -0.24 0.04 -0.04 7.74 7.60 2paqA1 ASN 154 H 0.02 0.28 0.18 -0.55 8.53 8.46 2paqA1 ASN 154 HA 0.02 0.10 0.42 -0.75 4.76 4.55 2paqA1 ASN 154 HB2 0.01 0.05 0.13 -0.04 2.88 3.02 2paqA1 ASN 154 HB3 0.00 -0.02 0.07 -0.04 2.79 2.80 2paqA1 ASN 154 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 2paqA1 ASN 154 HD22 -0.00 0.04 0.04 -0.04 7.74 7.77 2paqA1 GLU 155 H 0.05 0.15 -0.22 -0.55 8.60 8.04 2paqA1 GLU 155 HA -0.05 0.05 0.44 -0.75 4.29 3.98 2paqA1 GLU 155 HB2 0.01 0.13 0.04 -0.04 2.09 2.24 2paqA1 GLU 155 HB3 -0.16 0.05 0.02 -0.04 1.99 1.86 2paqA1 GLU 155 HG2 -0.03 -0.05 0.05 -0.04 2.34 2.27 2paqA1 GLU 155 HG3 0.00 -0.10 0.05 -0.04 2.34 2.25 2paqA1 PHE 156 H 0.17 0.26 -0.50 -0.55 8.34 7.71 2paqA1 PHE 156 HA -0.10 0.13 0.70 -0.75 4.62 4.60 2paqA1 PHE 156 HB2 -0.16 0.17 0.07 -0.04 3.15 3.19 2paqA1 PHE 156 HB3 -0.22 -0.04 0.18 -0.04 3.06 2.94 2paqA1 PHE 156 HD2 -0.40 -0.05 -0.02 -0.04 7.28 6.77 2paqA1 PHE 156 HE2 -1.34 0.11 -0.01 -0.04 7.38 6.10 2paqA1 PHE 156 HZ -0.44 0.03 -0.04 -0.04 7.32 6.83 2paqA1 LEU 157 H 0.02 0.49 -0.19 -0.55 8.37 8.14 2paqA1 LEU 157 HA 0.02 0.10 0.44 -0.75 4.35 4.16 2paqA1 LEU 157 HB2 0.01 0.21 0.21 -0.04 1.64 2.03 2paqA1 LEU 157 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 2paqA1 LEU 157 HG 0.00 0.01 0.05 -0.04 1.64 1.66 2paqA1 LEU 157 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 2paqA1 LEU 157 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 2paqA1 LEU 158 H -0.00 0.23 -0.03 -0.55 8.37 8.02 2paqA1 LEU 158 HA 0.02 0.05 0.43 -0.75 4.35 4.09 2paqA1 LEU 158 HB2 -0.01 0.07 0.00 -0.04 1.64 1.66 2paqA1 LEU 158 HB3 0.01 0.02 0.06 -0.04 1.64 1.68 2paqA1 LEU 158 HG -0.02 0.06 0.08 -0.04 1.64 1.72 2paqA1 LEU 158 HD13 -0.02 0.02 0.03 -0.04 0.93 0.91 2paqA1 LEU 158 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 2paqA1 ALA 159 H 0.00 0.16 -0.38 -0.55 8.40 7.64 2paqA1 ALA 159 HA 0.12 0.05 0.44 -0.75 4.34 4.20 2paqA1 ALA 159 HB3 0.18 0.04 0.06 -0.04 1.41 1.65 2paqA1 LYS 160 H 0.08 0.47 -0.18 -0.55 8.42 8.23 2paqA1 LYS 160 HA 0.15 0.01 0.42 -0.75 4.32 4.15 2paqA1 LYS 160 HB2 0.01 0.08 0.16 -0.04 1.87 2.08 2paqA1 LYS 160 HB3 0.05 0.14 0.24 -0.04 1.79 2.18 2paqA1 LYS 160 HG2 0.15 -0.05 -0.16 -0.04 1.46 1.37 2paqA1 LYS 160 HG3 -0.09 0.00 0.02 -0.04 1.46 1.35 2paqA1 LYS 160 HD2 -0.07 0.02 -0.07 -0.04 1.69 1.53 2paqA1 LYS 160 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 2paqA1 LYS 160 HE2 -0.05 0.00 -0.05 -0.04 2.99 2.85 2paqA1 LYS 160 HE3 -0.07 0.03 -0.04 -0.04 2.99 2.87 2paqA1 THR 161 H 0.07 0.60 -0.06 -0.55 8.28 8.34 2paqA1 THR 161 HA 0.08 0.01 0.35 -0.75 4.39 4.09 2paqA1 THR 161 HB 0.04 0.07 0.16 -0.04 4.32 4.55 2paqA1 THR 161 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.14 2paqA1 ARG 162 H 0.08 0.48 -0.16 -0.55 8.46 8.31 2paqA1 ARG 162 HA 0.05 0.02 0.53 -0.75 4.34 4.19 2paqA1 ARG 162 HB2 0.04 -0.06 0.11 -0.04 1.90 1.96 2paqA1 ARG 162 HB3 0.05 0.04 0.13 -0.04 1.80 1.98 2paqA1 ARG 162 HG2 0.11 0.13 0.14 -0.04 1.67 2.01 2paqA1 ARG 162 HG3 0.09 -0.04 -0.20 -0.04 1.67 1.48 2paqA1 ARG 162 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.17 2paqA1 ARG 162 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.21 2paqA1 LEU 163 H 0.15 0.67 -0.09 -0.55 8.37 8.55 2paqA1 LEU 163 HA 0.10 0.00 0.70 -0.75 4.35 4.40 2paqA1 LEU 163 HB2 0.28 0.14 0.16 -0.04 1.64 2.18 2paqA1 LEU 163 HB3 0.24 -0.02 0.04 -0.04 1.64 1.86 2paqA1 LEU 163 HG 0.20 -0.05 0.00 -0.04 1.64 1.75 2paqA1 LEU 163 HD13 0.43 -0.00 -0.24 -0.04 0.93 1.08 2paqA1 LEU 163 HD23 0.17 0.02 0.07 -0.04 0.89 1.10 2paqA1 GLU 164 H 0.11 0.58 -0.14 -0.55 8.60 8.60 2paqA1 GLU 164 HA -0.13 0.04 0.56 -0.75 4.29 4.01 2paqA1 GLU 164 HB2 0.06 0.20 0.14 -0.04 2.09 2.44 2paqA1 GLU 164 HB3 0.00 -0.07 0.03 -0.04 1.99 1.92 2paqA1 GLU 164 HG2 0.03 -0.04 0.01 -0.04 2.34 2.30 2paqA1 GLU 164 HG3 0.26 0.29 0.05 -0.04 2.34 2.90 2paqA1 ALA 165 H 0.03 0.31 -0.24 -0.55 8.40 7.95 2paqA1 ALA 165 HA 0.00 0.05 0.61 -0.75 4.34 4.24 2paqA1 ALA 165 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 2paqA1 THR 166 H 0.02 0.41 -0.08 -0.55 8.28 8.08 2paqA1 THR 166 HA 0.01 0.00 0.47 -0.75 4.39 4.12 2paqA1 THR 166 HB 0.03 0.16 0.15 -0.04 4.32 4.62 2paqA1 THR 166 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.15 2paqA1 LEU 167 H -0.04 0.41 -0.34 -0.55 8.37 7.85 2paqA1 LEU 167 HA -0.05 0.06 0.44 -0.75 4.35 4.05 2paqA1 LEU 167 HB2 -0.16 0.05 0.14 -0.04 1.64 1.63 2paqA1 LEU 167 HB3 -0.13 -0.02 -0.09 -0.04 1.64 1.36 2paqA1 LEU 167 HG -0.11 0.12 -0.07 -0.04 1.64 1.55 2paqA1 LEU 167 HD13 -0.53 -0.02 -0.09 -0.04 0.93 0.25 2paqA1 LEU 167 HD23 -0.07 -0.02 -0.20 -0.04 0.89 0.57 2paqA1 GLU 168 H -0.04 0.54 -0.01 -0.55 8.60 8.54 2paqA1 GLU 168 HA -0.03 0.02 0.56 -0.75 4.29 4.08 2paqA1 GLU 168 HB2 -0.02 0.10 0.22 -0.04 2.09 2.36 2paqA1 GLU 168 HB3 -0.01 -0.04 -0.06 -0.04 1.99 1.84 2paqA1 GLU 168 HG2 -0.03 0.05 0.10 -0.04 2.34 2.43 2paqA1 GLU 168 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.28 2paqA1 ALA 169 H -0.01 0.57 -0.20 -0.55 8.40 8.22 2paqA1 ALA 169 HA -0.01 -0.01 0.44 -0.75 4.34 4.00 2paqA1 ALA 169 HB3 -0.00 0.00 0.09 -0.04 1.41 1.46 2paqA1 ARG 170 H -0.02 0.33 -0.40 -0.55 8.46 7.82 2paqA1 ARG 170 HA -0.01 0.05 0.62 -0.75 4.34 4.25 2paqA1 ARG 170 HB2 -0.02 0.07 0.09 -0.04 1.90 2.00 2paqA1 ARG 170 HB3 -0.02 -0.12 0.11 -0.04 1.80 1.74 2paqA1 ARG 170 HG2 0.00 -0.07 -0.07 -0.04 1.67 1.48 2paqA1 ARG 170 HG3 -0.00 0.10 -0.04 -0.04 1.67 1.70 2paqA1 ARG 170 HD2 0.00 0.03 -0.10 -0.04 3.22 3.11 2paqA1 ARG 170 HD3 0.00 -0.10 -0.29 -0.04 3.22 2.79 2paqA1 ARG 171 H -0.02 0.37 -0.57 -0.55 8.46 7.69 2paqA1 ARG 171 HA -0.03 -0.02 0.27 -0.75 4.34 3.81 2paqA1 ARG 171 HB2 -0.03 0.15 0.28 -0.04 1.90 2.27 2paqA1 ARG 171 HB3 -0.03 -0.09 0.08 -0.04 1.80 1.73 2paqA1 ARG 171 HG2 -0.03 0.01 -0.03 -0.04 1.67 1.57 2paqA1 ARG 171 HG3 -0.03 -0.00 0.06 -0.04 1.67 1.66 2paqA1 ARG 171 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 2paqA1 ARG 171 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2paqA1 SER 172 H -0.04 0.30 0.25 -0.55 8.46 8.42 2paqA1 SER 172 HA -0.07 0.10 0.56 -0.75 4.49 4.33 2paqA1 SER 172 HB2 -0.07 -0.17 0.16 -0.04 3.95 3.83 2paqA1 SER 172 HB3 -0.04 0.20 -0.05 -0.04 3.93 3.99 2paqA1 GLN 173 H -0.20 0.12 0.15 -0.55 8.47 8.00 2paqA1 GLN 173 HA -0.31 0.12 0.54 -0.75 4.36 3.96 2paqA1 GLN 173 HB2 -0.64 -0.07 0.16 -0.04 2.15 1.56 2paqA1 GLN 173 HB3 -2.01 0.03 -0.06 -0.04 2.02 -0.07 2paqA1 GLN 173 HG2 -0.31 0.03 0.05 -0.04 2.40 2.13 2paqA1 GLN 173 HG3 -0.23 -0.02 0.08 -0.04 2.39 2.18 2paqA1 GLN 173 HE21 0.14 0.02 0.02 -0.04 6.97 7.11 2paqA1 GLN 173 HE22 -0.03 -0.00 0.01 -0.04 7.69 7.62 2paqA1 GLU 174 H -0.22 0.05 -0.07 -0.55 8.60 7.81 2paqA1 GLU 174 HA 0.26 0.07 0.26 -0.75 4.29 4.12 2paqA1 GLU 174 HB2 0.13 0.04 0.16 -0.04 2.09 2.39 2paqA1 GLU 174 HB3 0.16 -0.07 0.05 -0.04 1.99 2.09 2paqA1 GLU 174 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 2paqA1 GLU 174 HG3 0.02 0.08 0.06 -0.04 2.34 2.46 2paqA1 ASP 176 HA 0.06 -0.06 0.31 -0.75 4.63 4.18 2paqA1 ASP 176 HB2 -0.02 0.08 0.21 -0.04 2.71 2.94 2paqA1 ASP 176 HB3 0.03 -0.06 -0.02 -0.04 2.70 2.61 2paqA1 TYR 177 H 0.26 0.51 -0.25 -0.55 8.29 8.26 2paqA1 TYR 177 HA 0.12 -0.02 0.52 -0.75 4.56 4.42 2paqA1 TYR 177 HB2 0.45 -0.00 0.06 -0.04 3.06 3.53 2paqA1 TYR 177 HB3 0.32 0.12 0.12 -0.04 2.98 3.49 2paqA1 TYR 177 HD2 0.19 0.03 -0.23 -0.04 7.15 7.09 2paqA1 TYR 177 HE2 -0.05 -0.02 -0.05 -0.04 6.85 6.69 2paqA1 PHE 178 H 0.51 0.57 0.23 -0.55 8.34 9.10 2paqA1 PHE 178 HA 0.57 -0.05 0.25 -0.75 4.62 4.63 2paqA1 PHE 178 HB2 0.26 0.06 0.08 -0.04 3.15 3.51 2paqA1 PHE 178 HB3 0.18 0.06 -0.01 -0.04 3.06 3.25 2paqA1 PHE 178 HD2 0.18 0.01 -0.03 -0.04 7.28 7.40 2paqA1 PHE 178 HE2 -0.03 -0.00 -0.03 -0.04 7.38 7.28 2paqA1 PHE 178 HZ 0.05 0.03 -0.02 -0.04 7.32 7.35 2paqA1 GLU 180 HA -0.02 -0.12 0.34 -0.75 4.29 3.73 2paqA1 GLU 180 HB2 -0.09 0.08 0.15 -0.04 2.09 2.18 2paqA1 GLU 180 HB3 -0.11 -0.10 0.02 -0.04 1.99 1.77 2paqA1 GLU 180 HG2 0.01 0.13 0.08 -0.04 2.34 2.51 2paqA1 GLU 180 HG3 -0.02 -0.08 0.02 -0.04 2.34 2.21 2paqA1 ILE 181 H -0.22 0.62 -0.66 -0.55 8.25 7.44 2paqA1 ILE 181 HA -0.30 0.12 0.72 -0.75 4.18 3.96 2paqA1 ILE 181 HB -0.91 0.01 0.07 -0.04 1.89 1.02 2paqA1 ILE 181 HG12 -0.77 0.27 0.03 -0.04 1.49 0.98 2paqA1 ILE 181 HG13 -1.22 -0.10 -0.03 -0.04 1.21 -0.18 2paqA1 ILE 181 HG23 -0.65 -0.04 -0.06 -0.04 0.93 0.14 2paqA1 ILE 181 HD13 -0.37 -0.01 -0.17 -0.04 0.88 0.29 2paqA1 PHE 182 H -0.19 0.71 0.34 -0.55 8.34 8.65 2paqA1 PHE 182 HA -0.10 0.11 0.72 -0.75 4.62 4.59 2paqA1 PHE 182 HB2 -1.07 0.19 0.15 -0.04 3.15 2.38 2paqA1 PHE 182 HB3 -0.38 -0.05 0.05 -0.04 3.06 2.64 2paqA1 PHE 182 HD2 -0.37 0.01 0.02 -0.04 7.28 6.91 2paqA1 PHE 182 HE2 0.11 -0.02 -0.05 -0.04 7.38 7.38 2paqA1 PHE 182 HZ 0.09 -0.04 -0.04 -0.04 7.32 7.30 2paqA1 VAL 183 H 0.09 0.26 -0.01 -0.55 8.24 8.03 2paqA1 VAL 183 HA 0.42 0.11 0.53 -0.75 4.13 4.43 2paqA1 VAL 183 HB 0.18 0.11 -0.12 -0.04 2.12 2.26 2paqA1 VAL 183 HG13 0.20 -0.01 -0.17 -0.04 0.97 0.95 2paqA1 VAL 183 HG23 0.35 0.01 -0.09 -0.04 0.95 1.18 2paqA1 PRO 184 HA 0.12 0.12 0.44 -0.51 4.44 4.60 2paqA1 PRO 184 HB2 0.04 0.02 -0.08 -0.04 2.28 2.22 2paqA1 PRO 184 HB3 0.06 0.01 0.04 -0.04 2.02 2.08 2paqA1 PRO 184 HG2 0.01 0.17 0.00 -0.04 2.03 2.17 2paqA1 PRO 184 HG3 0.05 0.02 -0.02 -0.04 2.03 2.04 2paqA1 PRO 184 HD2 0.04 0.18 -0.23 -0.04 3.68 3.62 2paqA1 PRO 184 HD3 0.06 -0.01 -0.09 -0.04 3.65 3.57 2paqA1 SER 185 H 0.12 0.20 -0.48 -0.55 8.46 7.75 2paqA1 SER 185 HA 0.02 0.04 0.30 -0.75 4.49 4.10 2paqA1 SER 185 HB2 -0.04 0.15 -0.04 -0.04 3.95 3.99 2paqA1 SER 185 HB3 -0.08 -0.05 0.04 -0.04 3.93 3.79 2paqA1 PHE 186 H 0.45 0.31 -0.46 -0.55 8.34 8.09 2paqA1 PHE 186 HA 0.03 0.04 0.53 -0.75 4.62 4.47 2paqA1 PHE 186 HB2 0.04 0.13 0.14 -0.04 3.15 3.42 2paqA1 PHE 186 HB3 0.02 -0.03 0.14 -0.04 3.06 3.14 2paqA1 PHE 186 HD2 0.06 0.02 0.07 -0.04 7.28 7.38 2paqA1 PHE 186 HE2 0.09 0.04 -0.03 -0.04 7.38 7.44 2paqA1 PHE 186 HZ 0.12 -0.02 -0.02 -0.04 7.32 7.36 2paqA1 HIS 187 H 0.07 0.60 -0.36 -0.55 8.41 8.18 2paqA1 HIS 187 HA 0.02 0.00 0.10 -0.75 4.63 3.99 2paqA1 HIS 187 HB2 0.02 -0.04 -0.11 -0.04 3.26 3.09 2paqA1 HIS 187 HB3 0.02 0.09 0.18 -0.04 3.20 3.45 2paqA1 HIS 187 HD2 0.01 0.01 0.02 -0.04 6.97 6.96 2paqA1 HIS 187 HE1 -0.01 -0.02 0.02 -0.04 7.75 7.71