============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 2 0.900 -1.124 -16.190 86.618 -99.200 -91.000 PHE 12 1.000 0.063 -11.613 93.642 -99.200 -91.000 HIS 31 0.900 -9.651 12.579 103.832 -99.200 -91.000 TYR 57 0.840 -3.430 11.149 97.310 -99.200 -91.000 TYR 58 0.840 -0.142 10.884 101.682 -99.200 -91.000 TYR 87 0.840 16.631 18.077 56.689 -99.200 -91.000 PHE 95 1.000 10.660 11.621 45.473 -99.200 -91.000 TRP 97 1.040 14.900 9.159 47.662 -99.200 -91.000 TRP6 97 1.020 16.902 9.963 46.680 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 6paxA1 SER 1 H 0.02 0.00 0.06 -0.55 8.46 8.00 6paxA1 SER 1 HA 0.09 -0.02 0.16 -0.75 4.49 3.97 6paxA1 SER 1 HB2 -0.00 -0.08 0.01 -0.04 3.95 3.83 6paxA1 SER 1 HB3 0.02 0.03 -0.00 -0.04 3.93 3.93 6paxA1 HIS 2 H -0.02 0.21 0.11 -0.55 8.41 8.17 6paxA1 HIS 2 HA -0.05 0.09 0.69 -0.75 4.63 4.61 6paxA1 HIS 2 HB2 -0.06 0.02 0.09 -0.04 3.26 3.27 6paxA1 HIS 2 HB3 -0.04 0.07 -0.22 -0.04 3.20 2.96 6paxA1 HIS 2 HD2 -0.08 0.15 -0.05 -0.04 6.97 6.93 6paxA1 HIS 2 HE1 -0.05 -0.02 -0.00 -0.04 7.75 7.64 6paxA1 SER 3 H -0.03 0.11 0.15 -0.55 8.46 8.15 6paxA1 SER 3 HA -0.28 0.15 0.51 -0.75 4.49 4.12 6paxA1 SER 3 HB2 -0.07 0.00 0.08 -0.04 3.95 3.92 6paxA1 SER 3 HB3 -0.10 0.03 0.08 -0.04 3.93 3.90 6paxA1 GLY 4 H -0.45 0.47 0.43 -0.55 8.43 8.33 6paxA1 GLY 4 HA2 -0.19 0.14 0.67 -0.51 4.01 4.12 6paxA1 GLY 4 HA3 -0.57 0.02 0.40 -0.51 4.01 3.35 6paxA1 VAL 5 H -0.03 0.20 0.22 -0.55 8.24 8.08 6paxA1 VAL 5 HA 0.13 0.46 1.00 -0.75 4.13 4.96 6paxA1 VAL 5 HB 0.05 -0.04 0.10 -0.04 2.12 2.19 6paxA1 VAL 5 HG13 0.06 0.05 -0.07 -0.04 0.97 0.96 6paxA1 VAL 5 HG23 0.02 0.00 -0.16 -0.04 0.95 0.77 6paxA1 ASN 6 H 0.20 0.53 0.30 -0.55 8.53 9.02 6paxA1 ASN 6 HD21 -0.02 0.54 0.11 -0.04 7.03 7.62 6paxA1 ASN 6 HD22 -0.18 -0.07 -0.01 -0.04 7.74 7.44 6paxA1 ASN 6 HA 0.16 0.24 0.91 -0.75 4.76 5.32 6paxA1 ASN 6 HB2 -0.18 -0.10 0.18 -0.04 2.88 2.74 6paxA1 ASN 6 HB3 -0.42 0.08 0.05 -0.04 2.79 2.46 6paxA1 GLN 7 H -0.03 0.16 0.15 -0.55 8.47 8.20 6paxA1 GLN 7 HE21 -0.01 0.00 0.02 -0.04 6.97 6.95 6paxA1 GLN 7 HE22 0.00 0.03 0.03 -0.04 7.69 7.70 6paxA1 GLN 7 HA 0.02 0.14 0.31 -0.75 4.36 4.08 6paxA1 GLN 7 HB2 -0.03 -0.06 0.10 -0.04 2.15 2.12 6paxA1 GLN 7 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 6paxA1 GLN 7 HG2 0.01 0.06 0.07 -0.04 2.40 2.50 6paxA1 GLN 7 HG3 -0.00 -0.03 0.09 -0.04 2.39 2.41 6paxA1 LEU 8 H 0.00 -0.12 -0.94 -0.55 8.37 6.77 6paxA1 LEU 8 HA 0.00 0.24 0.76 -0.75 4.35 4.60 6paxA1 LEU 8 HB2 -0.01 -0.09 -0.10 -0.04 1.64 1.39 6paxA1 LEU 8 HB3 -0.00 0.11 0.03 -0.04 1.64 1.73 6paxA1 LEU 8 HG -0.01 0.08 -0.06 -0.04 1.64 1.61 6paxA1 LEU 8 HD13 -0.02 -0.00 -0.26 -0.04 0.93 0.61 6paxA1 LEU 8 HD23 -0.02 -0.03 -0.33 -0.04 0.89 0.47 6paxA1 GLY 9 H 0.03 0.58 0.01 -0.55 8.43 8.51 6paxA1 GLY 9 HA2 0.04 0.02 0.32 -0.51 4.01 3.88 6paxA1 GLY 9 HA3 0.02 0.18 0.71 -0.51 4.01 4.41 6paxA1 GLY 10 H 0.04 -0.17 -0.09 -0.55 8.43 7.67 6paxA1 GLY 10 HA2 0.04 0.16 0.67 -0.51 4.01 4.37 6paxA1 GLY 10 HA3 0.05 0.37 0.43 -0.51 4.01 4.35 6paxA1 VAL 11 H 0.06 0.19 0.24 -0.55 8.24 8.17 6paxA1 VAL 11 HA 0.08 0.54 1.19 -0.75 4.13 5.18 6paxA1 VAL 11 HB -0.02 -0.01 0.13 -0.04 2.12 2.18 6paxA1 VAL 11 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 6paxA1 VAL 11 HG23 0.01 -0.02 0.03 -0.04 0.95 0.93 6paxA1 PHE 12 H -0.04 0.60 0.29 -0.55 8.34 8.64 6paxA1 PHE 12 HA -0.03 0.18 0.74 -0.75 4.62 4.75 6paxA1 PHE 12 HB2 -0.04 0.01 -0.02 -0.04 3.15 3.06 6paxA1 PHE 12 HB3 -0.03 0.03 -0.18 -0.04 3.06 2.84 6paxA1 PHE 12 HD2 -0.04 0.06 -0.29 -0.04 7.28 6.97 6paxA1 PHE 12 HE2 -0.03 0.11 -0.52 -0.04 7.38 6.90 6paxA1 PHE 12 HZ -0.02 0.04 -0.06 -0.04 7.32 7.24 6paxA1 VAL 13 H 0.07 0.24 0.01 -0.55 8.24 8.01 6paxA1 VAL 13 HA -0.29 0.30 0.87 -0.75 4.13 4.26 6paxA1 VAL 13 HB -0.02 0.04 0.07 -0.04 2.12 2.16 6paxA1 VAL 13 HG13 -0.07 0.02 -0.21 -0.04 0.97 0.68 6paxA1 VAL 13 HG23 -0.07 -0.01 -0.24 -0.04 0.95 0.60 6paxA1 ASN 14 H -0.30 0.27 0.03 -0.55 8.53 7.99 6paxA1 ASN 14 HD21 0.10 -0.00 -0.02 -0.04 7.03 7.07 6paxA1 ASN 14 HD22 0.09 0.02 0.01 -0.04 7.74 7.81 6paxA1 ASN 14 HA 0.18 -0.07 0.34 -0.75 4.76 4.46 6paxA1 ASN 14 HB2 -0.04 0.02 0.11 -0.04 2.88 2.93 6paxA1 ASN 14 HB3 -0.02 0.03 0.13 -0.04 2.79 2.90 6paxA1 GLY 15 H 0.08 0.11 0.21 -0.55 8.43 8.28 6paxA1 GLY 15 HA2 0.03 -0.02 0.33 -0.51 4.01 3.84 6paxA1 GLY 15 HA3 0.03 0.13 0.67 -0.51 4.01 4.34 6paxA1 ARG 16 H 0.04 0.36 0.09 -0.55 8.46 8.40 6paxA1 ARG 16 HA 0.01 0.19 0.91 -0.75 4.34 4.70 6paxA1 ARG 16 HB2 0.01 0.03 0.00 -0.04 1.90 1.89 6paxA1 ARG 16 HB3 0.01 0.04 0.05 -0.04 1.80 1.85 6paxA1 ARG 16 HG2 0.00 0.02 -0.33 -0.04 1.67 1.32 6paxA1 ARG 16 HG3 0.00 -0.06 -0.10 -0.04 1.67 1.47 6paxA1 ARG 16 HD2 0.01 0.24 -0.24 -0.04 3.22 3.19 6paxA1 ARG 16 HD3 0.01 -0.04 -0.13 -0.04 3.22 3.02 6paxA1 PRO 17 HA 0.01 0.03 0.54 -0.51 4.44 4.51 6paxA1 PRO 17 HB2 0.00 0.13 -0.05 -0.04 2.28 2.32 6paxA1 PRO 17 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 6paxA1 PRO 17 HG2 0.00 0.04 0.06 -0.04 2.03 2.10 6paxA1 PRO 17 HG3 0.01 0.07 0.08 -0.04 2.03 2.14 6paxA1 PRO 17 HD2 0.01 0.07 0.15 -0.04 3.68 3.87 6paxA1 PRO 17 HD3 0.01 0.13 0.25 -0.04 3.65 4.00 6paxA1 LEU 18 H 0.01 0.07 0.17 -0.55 8.37 8.06 6paxA1 LEU 18 HA 0.02 0.09 0.51 -0.75 4.35 4.22 6paxA1 LEU 18 HB2 -0.00 -0.04 0.15 -0.04 1.64 1.71 6paxA1 LEU 18 HB3 -0.01 0.04 -0.03 -0.04 1.64 1.60 6paxA1 LEU 18 HG 0.01 0.04 0.06 -0.04 1.64 1.71 6paxA1 LEU 18 HD13 0.04 0.02 0.05 -0.04 0.93 0.99 6paxA1 LEU 18 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 6paxA1 PRO 19 HA -0.00 0.12 0.47 -0.51 4.44 4.51 6paxA1 PRO 19 HB2 -0.00 -0.18 0.07 -0.04 2.28 2.12 6paxA1 PRO 19 HB3 -0.00 0.06 0.13 -0.04 2.02 2.17 6paxA1 PRO 19 HG2 0.00 0.08 0.11 -0.04 2.03 2.18 6paxA1 PRO 19 HG3 0.00 0.11 0.11 -0.04 2.03 2.22 6paxA1 PRO 19 HD2 0.01 0.07 0.24 -0.04 3.68 3.95 6paxA1 PRO 19 HD3 0.01 0.20 0.28 -0.04 3.65 4.10 6paxA1 ASP 20 H -0.01 0.21 0.19 -0.55 8.40 8.25 6paxA1 ASP 20 HA -0.02 0.18 0.31 -0.75 4.63 4.35 6paxA1 ASP 20 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.76 6paxA1 ASP 20 HB3 -0.02 0.03 -0.00 -0.04 2.70 2.68 6paxA1 SER 21 H -0.01 0.05 -0.39 -0.55 8.46 7.56 6paxA1 SER 21 HA -0.02 0.11 0.36 -0.75 4.49 4.19 6paxA1 SER 21 HB2 -0.01 0.07 0.01 -0.04 3.95 3.98 6paxA1 SER 21 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 6paxA1 THR 22 H -0.01 0.17 -0.24 -0.55 8.28 7.65 6paxA1 THR 22 HA -0.02 0.08 0.41 -0.75 4.39 4.11 6paxA1 THR 22 HB -0.01 0.11 0.06 -0.04 4.32 4.43 6paxA1 THR 22 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 6paxA1 ARG 23 H -0.03 0.43 -0.26 -0.55 8.46 8.04 6paxA1 ARG 23 HA -0.06 -0.01 0.31 -0.75 4.34 3.83 6paxA1 ARG 23 HB2 -0.04 0.04 0.08 -0.04 1.90 1.94 6paxA1 ARG 23 HB3 -0.06 0.05 0.05 -0.04 1.80 1.80 6paxA1 ARG 23 HG2 -0.03 -0.10 -0.04 -0.04 1.67 1.46 6paxA1 ARG 23 HG3 -0.02 0.06 -0.17 -0.04 1.67 1.50 6paxA1 ARG 23 HD2 -0.01 0.22 -0.14 -0.04 3.22 3.25 6paxA1 ARG 23 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.06 6paxA1 GLN 24 H -0.05 0.61 -0.20 -0.55 8.47 8.29 6paxA1 GLN 24 HE21 -0.08 0.02 -0.01 -0.04 6.97 6.86 6paxA1 GLN 24 HE22 -0.07 -0.00 -0.03 -0.04 7.69 7.55 6paxA1 GLN 24 HA -0.12 0.04 0.42 -0.75 4.36 3.95 6paxA1 GLN 24 HB2 -0.05 0.11 0.18 -0.04 2.15 2.36 6paxA1 GLN 24 HB3 -0.05 -0.01 -0.05 -0.04 2.02 1.87 6paxA1 GLN 24 HG2 -0.05 0.01 0.01 -0.04 2.40 2.32 6paxA1 GLN 24 HG3 -0.04 -0.02 -0.00 -0.04 2.39 2.28 6paxA1 ARG 25 H -0.05 0.55 -0.15 -0.55 8.46 8.26 6paxA1 ARG 25 HA -0.03 0.01 0.32 -0.75 4.34 3.88 6paxA1 ARG 25 HB2 -0.03 0.14 0.23 -0.04 1.90 2.21 6paxA1 ARG 25 HB3 -0.02 -0.04 -0.06 -0.04 1.80 1.65 6paxA1 ARG 25 HG2 -0.02 0.13 0.03 -0.04 1.67 1.77 6paxA1 ARG 25 HG3 -0.01 -0.02 -0.01 -0.04 1.67 1.59 6paxA1 ARG 25 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.13 6paxA1 ARG 25 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 6paxA1 ILE 26 H -0.06 0.62 -0.21 -0.55 8.25 8.05 6paxA1 ILE 26 HA -0.04 -0.03 0.31 -0.75 4.18 3.67 6paxA1 ILE 26 HB -0.09 0.24 0.15 -0.04 1.89 2.14 6paxA1 ILE 26 HG12 -0.03 -0.07 -0.03 -0.04 1.49 1.32 6paxA1 ILE 26 HG13 -0.04 0.30 0.02 -0.04 1.21 1.46 6paxA1 ILE 26 HG23 -0.06 -0.03 -0.12 -0.04 0.93 0.67 6paxA1 ILE 26 HD13 -0.04 -0.03 -0.11 -0.04 0.88 0.65 6paxA1 VAL 27 H -0.16 0.47 -0.23 -0.55 8.24 7.77 6paxA1 VAL 27 HA -0.17 0.02 0.37 -0.75 4.13 3.59 6paxA1 VAL 27 HB -0.74 -0.01 0.04 -0.04 2.12 1.37 6paxA1 VAL 27 HG13 -0.36 0.14 0.14 -0.04 0.97 0.85 6paxA1 VAL 27 HG23 -0.54 -0.00 -0.12 -0.04 0.95 0.25 6paxA1 GLU 28 H -0.10 0.64 -0.12 -0.55 8.60 8.47 6paxA1 GLU 28 HA 0.00 0.00 0.34 -0.75 4.29 3.88 6paxA1 GLU 28 HB2 -0.03 0.07 0.18 -0.04 2.09 2.26 6paxA1 GLU 28 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.89 6paxA1 GLU 28 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 6paxA1 GLU 28 HG3 -0.07 0.02 0.00 -0.04 2.34 2.25 6paxA1 LEU 29 H -0.01 0.79 -0.09 -0.55 8.37 8.51 6paxA1 LEU 29 HA 0.02 0.02 0.39 -0.75 4.35 4.03 6paxA1 LEU 29 HB2 -0.00 0.13 0.13 -0.04 1.64 1.85 6paxA1 LEU 29 HB3 0.01 -0.10 -0.03 -0.04 1.64 1.48 6paxA1 LEU 29 HG -0.00 0.06 -0.00 -0.04 1.64 1.65 6paxA1 LEU 29 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.78 6paxA1 LEU 29 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 6paxA1 ALA 30 H 0.02 0.55 -0.09 -0.55 8.40 8.33 6paxA1 ALA 30 HA 0.07 0.16 0.40 -0.75 4.34 4.21 6paxA1 ALA 30 HB3 0.12 0.01 0.10 -0.04 1.41 1.61 6paxA1 HIS 31 H 0.15 0.65 -0.18 -0.55 8.41 8.48 6paxA1 HIS 31 HA 0.09 -0.01 0.33 -0.75 4.63 4.29 6paxA1 HIS 31 HB2 0.06 0.03 0.10 -0.04 3.26 3.41 6paxA1 HIS 31 HB3 0.02 0.15 0.12 -0.04 3.20 3.45 6paxA1 HIS 31 HD2 0.09 -0.01 0.04 -0.04 6.97 7.04 6paxA1 HIS 31 HE1 0.02 -0.04 -0.03 -0.04 7.75 7.67 6paxA1 SER 32 H 0.08 0.42 -0.27 -0.55 8.46 8.14 6paxA1 SER 32 HA -0.11 0.09 0.69 -0.75 4.49 4.41 6paxA1 SER 32 HB2 -0.01 -0.08 0.16 -0.04 3.95 3.99 6paxA1 SER 32 HB3 0.04 0.00 0.10 -0.04 3.93 4.02 6paxA1 GLY 33 H 0.00 0.53 -0.46 -0.55 8.43 7.96 6paxA1 GLY 33 HA2 -0.01 0.01 0.24 -0.51 4.01 3.75 6paxA1 GLY 33 HA3 -0.02 0.10 0.68 -0.51 4.01 4.27 6paxA1 ALA 34 H 0.02 0.44 0.02 -0.55 8.40 8.33 6paxA1 ALA 34 HA 0.01 0.05 0.67 -0.75 4.34 4.31 6paxA1 ALA 34 HB3 0.01 -0.03 -0.10 -0.04 1.41 1.25 6paxA1 ARG 35 H 0.01 0.12 0.18 -0.55 8.46 8.22 6paxA1 ARG 35 HA 0.03 0.23 0.59 -0.75 4.34 4.44 6paxA1 ARG 35 HB2 0.01 -0.15 0.11 -0.04 1.90 1.83 6paxA1 ARG 35 HB3 0.01 -0.04 0.09 -0.04 1.80 1.82 6paxA1 ARG 35 HG2 0.01 0.07 0.06 -0.04 1.67 1.76 6paxA1 ARG 35 HG3 0.01 0.11 0.08 -0.04 1.67 1.83 6paxA1 ARG 35 HD2 0.01 -0.03 0.04 -0.04 3.22 3.19 6paxA1 ARG 35 HD3 0.00 0.07 0.03 -0.04 3.22 3.28 6paxA1 PRO 36 HA 0.02 0.12 0.32 -0.51 4.44 4.39 6paxA1 PRO 36 HB2 0.02 -0.03 0.10 -0.04 2.28 2.32 6paxA1 PRO 36 HB3 0.02 0.04 0.03 -0.04 2.02 2.07 6paxA1 PRO 36 HG2 0.04 0.08 0.07 -0.04 2.03 2.18 6paxA1 PRO 36 HG3 0.06 0.12 0.06 -0.04 2.03 2.22 6paxA1 PRO 36 HD2 0.03 0.08 0.20 -0.04 3.68 3.94 6paxA1 PRO 36 HD3 0.04 0.26 0.23 -0.04 3.65 4.14 6paxA1 CYS 37 H 0.01 0.17 -0.19 -0.55 8.50 7.94 6paxA1 CYS 37 HA -0.00 0.05 0.36 -0.75 4.58 4.23 6paxA1 CYS 37 HB2 0.00 0.05 0.03 -0.04 2.97 3.01 6paxA1 CYS 37 HB3 0.00 0.02 0.08 -0.04 2.97 3.04 6paxA1 ASP 38 H 0.01 0.16 -0.35 -0.55 8.40 7.67 6paxA1 ASP 38 HA 0.00 0.06 0.40 -0.75 4.63 4.35 6paxA1 ASP 38 HB2 0.01 0.16 0.13 -0.04 2.71 2.97 6paxA1 ASP 38 HB3 0.00 0.04 0.01 -0.04 2.70 2.72 6paxA1 ILE 39 H 0.01 0.53 -0.18 -0.55 8.25 8.06 6paxA1 ILE 39 HA -0.00 0.03 0.29 -0.75 4.18 3.75 6paxA1 ILE 39 HB 0.00 0.10 0.09 -0.04 1.89 2.04 6paxA1 ILE 39 HG12 0.01 -0.04 -0.08 -0.04 1.49 1.34 6paxA1 ILE 39 HG13 0.01 0.03 -0.20 -0.04 1.21 1.01 6paxA1 ILE 39 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 6paxA1 ILE 39 HD13 0.02 0.03 -0.14 -0.04 0.88 0.75 6paxA1 SER 40 H -0.00 0.51 -0.28 -0.55 8.46 8.14 6paxA1 SER 40 HA -0.01 -0.01 0.30 -0.75 4.49 4.01 6paxA1 SER 40 HB2 -0.01 -0.07 0.03 -0.04 3.95 3.85 6paxA1 SER 40 HB3 -0.01 0.12 0.18 -0.04 3.93 4.18 6paxA1 ARG 41 H -0.00 0.47 -0.19 -0.55 8.46 8.18 6paxA1 ARG 41 HA -0.00 0.00 0.33 -0.75 4.34 3.92 6paxA1 ARG 41 HB2 -0.00 0.01 0.15 -0.04 1.90 2.02 6paxA1 ARG 41 HB3 -0.00 0.08 0.21 -0.04 1.80 2.04 6paxA1 ARG 41 HG2 -0.00 0.04 -0.14 -0.04 1.67 1.53 6paxA1 ARG 41 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.63 6paxA1 ARG 41 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 6paxA1 ARG 41 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.14 6paxA1 ILE 42 H -0.00 0.62 -0.02 -0.55 8.25 8.31 6paxA1 ILE 42 HA -0.00 0.03 0.34 -0.75 4.18 3.79 6paxA1 ILE 42 HB -0.00 0.03 0.11 -0.04 1.89 1.98 6paxA1 ILE 42 HG12 0.00 -0.03 0.02 -0.04 1.49 1.44 6paxA1 ILE 42 HG13 0.00 0.08 0.10 -0.04 1.21 1.35 6paxA1 ILE 42 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.75 6paxA1 ILE 42 HD13 0.00 -0.03 -0.10 -0.04 0.88 0.71 6paxA1 LEU 43 H -0.00 0.54 -0.17 -0.55 8.37 8.19 6paxA1 LEU 43 HA -0.00 0.15 0.64 -0.75 4.35 4.38 6paxA1 LEU 43 HB2 -0.01 0.05 -0.00 -0.04 1.64 1.63 6paxA1 LEU 43 HB3 -0.01 -0.08 0.08 -0.04 1.64 1.59 6paxA1 LEU 43 HG -0.01 0.03 -0.02 -0.04 1.64 1.61 6paxA1 LEU 43 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.74 6paxA1 LEU 43 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 6paxA1 GLN 44 H -0.00 0.30 -0.55 -0.55 8.47 7.66 6paxA1 GLN 44 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.86 6paxA1 GLN 44 HE22 0.01 -0.00 -0.15 -0.04 7.69 7.51 6paxA1 GLN 44 HA -0.00 0.09 0.30 -0.75 4.36 3.99 6paxA1 GLN 44 HB2 0.01 0.04 -0.07 -0.04 2.15 2.09 6paxA1 GLN 44 HB3 0.01 -0.22 -0.10 -0.04 2.02 1.67 6paxA1 GLN 44 HG2 0.00 0.08 0.02 -0.04 2.40 2.47 6paxA1 GLN 44 HG3 0.00 0.11 -0.22 -0.04 2.39 2.24 6paxA1 VAL 45 H -0.01 0.40 -0.13 -0.55 8.24 7.95 6paxA1 VAL 45 HA -0.03 0.10 0.79 -0.75 4.13 4.23 6paxA1 VAL 45 HB -0.02 -0.01 -0.10 -0.04 2.12 1.95 6paxA1 VAL 45 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.80 6paxA1 VAL 45 HG23 -0.01 0.05 -0.22 -0.04 0.95 0.73 6paxA1 SER 46 H -0.08 0.14 0.09 -0.55 8.46 8.06 6paxA1 SER 46 HA -0.06 0.11 0.30 -0.75 4.49 4.09 6paxA1 SER 46 HB2 -0.08 -0.01 0.09 -0.04 3.95 3.91 6paxA1 SER 46 HB3 -0.14 0.09 0.11 -0.04 3.93 3.96 6paxA1 ASN 47 H -0.03 0.19 0.18 -0.55 8.53 8.31 6paxA1 ASN 47 HD21 -0.01 0.05 0.04 -0.04 7.03 7.07 6paxA1 ASN 47 HD22 -0.02 -0.01 0.06 -0.04 7.74 7.73 6paxA1 ASN 47 HA -0.02 0.14 0.38 -0.75 4.76 4.52 6paxA1 ASN 47 HB2 -0.02 -0.01 0.16 -0.04 2.88 2.98 6paxA1 ASN 47 HB3 -0.01 0.05 -0.04 -0.04 2.79 2.75 6paxA1 GLY 48 H -0.03 0.10 -0.17 -0.55 8.43 7.78 6paxA1 GLY 48 HA2 -0.01 0.12 0.33 -0.51 4.01 3.94 6paxA1 GLY 48 HA3 -0.02 0.09 0.24 -0.51 4.01 3.81 6paxA1 CYS 49 H -0.04 0.11 -0.44 -0.55 8.50 7.58 6paxA1 CYS 49 HA -0.03 0.10 0.42 -0.75 4.58 4.32 6paxA1 CYS 49 HB2 -0.05 -0.04 0.06 -0.04 2.97 2.90 6paxA1 CYS 49 HB3 -0.04 0.11 0.08 -0.04 2.97 3.08 6paxA1 VAL 50 H -0.02 0.52 -0.15 -0.55 8.24 8.04 6paxA1 VAL 50 HA -0.02 0.03 0.24 -0.75 4.13 3.62 6paxA1 VAL 50 HB -0.01 0.08 0.11 -0.04 2.12 2.26 6paxA1 VAL 50 HG13 -0.00 0.02 -0.07 -0.04 0.97 0.87 6paxA1 VAL 50 HG23 -0.02 0.05 -0.16 -0.04 0.95 0.78 6paxA1 SER 51 H -0.01 0.47 -0.33 -0.55 8.46 8.04 6paxA1 SER 51 HA 0.02 0.01 0.26 -0.75 4.49 4.03 6paxA1 SER 51 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 6paxA1 SER 51 HB3 0.00 0.09 0.13 -0.04 3.93 4.11 6paxA1 LYS 52 H -0.01 0.41 -0.20 -0.55 8.42 8.07 6paxA1 LYS 52 HA 0.00 0.03 0.40 -0.75 4.32 3.99 6paxA1 LYS 52 HB2 -0.01 0.11 0.18 -0.04 1.87 2.11 6paxA1 LYS 52 HB3 -0.01 0.02 0.12 -0.04 1.79 1.88 6paxA1 LYS 52 HG2 0.00 -0.01 0.07 -0.04 1.46 1.47 6paxA1 LYS 52 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 6paxA1 LYS 52 HD2 -0.00 0.02 -0.14 -0.04 1.69 1.53 6paxA1 LYS 52 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 6paxA1 LYS 52 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 6paxA1 LYS 52 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 6paxA1 ILE 53 H -0.02 0.60 -0.07 -0.55 8.25 8.22 6paxA1 ILE 53 HA -0.02 0.05 0.29 -0.75 4.18 3.75 6paxA1 ILE 53 HB -0.04 0.04 0.11 -0.04 1.89 1.96 6paxA1 ILE 53 HG12 -0.02 0.02 -0.02 -0.04 1.49 1.43 6paxA1 ILE 53 HG13 -0.02 0.04 0.05 -0.04 1.21 1.24 6paxA1 ILE 53 HG23 -0.06 0.01 -0.09 -0.04 0.93 0.75 6paxA1 ILE 53 HD13 -0.03 -0.03 -0.06 -0.04 0.88 0.72 6paxA1 LEU 54 H -0.04 0.62 -0.04 -0.55 8.37 8.36 6paxA1 LEU 54 HA -0.20 0.03 0.34 -0.75 4.35 3.76 6paxA1 LEU 54 HB2 -0.00 0.13 0.14 -0.04 1.64 1.87 6paxA1 LEU 54 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.56 6paxA1 LEU 54 HG -0.04 -0.01 -0.02 -0.04 1.64 1.53 6paxA1 LEU 54 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.94 6paxA1 LEU 54 HD23 -0.18 0.01 -0.07 -0.04 0.89 0.61 6paxA1 GLY 55 H 0.00 0.55 -0.22 -0.55 8.43 8.21 6paxA1 GLY 55 HA2 0.12 -0.02 0.32 -0.51 4.01 3.93 6paxA1 GLY 55 HA3 0.05 0.08 0.35 -0.51 4.01 3.97 6paxA1 ARG 56 H 0.00 0.65 -0.10 -0.55 8.46 8.46 6paxA1 ARG 56 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 6paxA1 ARG 56 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 6paxA1 ARG 56 HB3 0.01 0.11 0.09 -0.04 1.80 1.97 6paxA1 ARG 56 HG2 0.01 -0.00 -0.09 -0.04 1.67 1.55 6paxA1 ARG 56 HG3 0.01 -0.05 0.05 -0.04 1.67 1.63 6paxA1 ARG 56 HD2 0.01 0.07 -0.09 -0.04 3.22 3.16 6paxA1 ARG 56 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 6paxA1 TYR 57 H 0.01 0.58 -0.19 -0.55 8.29 8.14 6paxA1 TYR 57 HA -0.08 0.07 0.42 -0.75 4.56 4.22 6paxA1 TYR 57 HB2 -0.17 0.03 0.04 -0.04 3.06 2.92 6paxA1 TYR 57 HB3 -0.44 0.13 0.17 -0.04 2.98 2.80 6paxA1 TYR 57 HD2 -0.41 0.01 -0.33 -0.04 7.15 6.38 6paxA1 TYR 57 HE2 0.05 0.05 -0.08 -0.04 6.85 6.83 6paxA1 TYR 58 H -0.16 0.61 -0.11 -0.55 8.29 8.08 6paxA1 TYR 58 HA -0.26 0.04 0.41 -0.75 4.56 4.00 6paxA1 TYR 58 HB2 0.00 0.08 0.13 -0.04 3.06 3.23 6paxA1 TYR 58 HB3 -0.03 -0.05 0.07 -0.04 2.98 2.93 6paxA1 TYR 58 HD2 -0.03 -0.01 -0.08 -0.04 7.15 6.99 6paxA1 TYR 58 HE2 0.17 -0.03 -0.05 -0.04 6.85 6.89 6paxA1 ALA 59 H 0.02 0.30 -0.35 -0.55 8.40 7.83 6paxA1 ALA 59 HA 0.01 0.09 0.59 -0.75 4.34 4.28 6paxA1 ALA 59 HB3 0.02 -0.02 0.11 -0.04 1.41 1.47 6paxA1 THR 60 H -0.05 0.52 0.05 -0.55 8.28 8.26 6paxA1 THR 60 HA -0.03 0.26 1.04 -0.75 4.39 4.90 6paxA1 THR 60 HB -0.01 -0.04 0.12 -0.04 4.32 4.35 6paxA1 THR 60 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.08 6paxA1 GLY 61 H -0.18 0.44 0.11 -0.55 8.43 8.25 6paxA1 GLY 61 HA2 -0.52 0.08 0.35 -0.51 4.01 3.41 6paxA1 GLY 61 HA3 -0.12 0.03 0.41 -0.51 4.01 3.81 6paxA1 SER 62 H 0.02 0.07 -0.42 -0.55 8.46 7.59 6paxA1 SER 62 HA 0.09 0.14 0.88 -0.75 4.49 4.84 6paxA1 SER 62 HB2 0.02 0.10 -0.06 -0.04 3.95 3.97 6paxA1 SER 62 HB3 0.03 0.03 -0.02 -0.04 3.93 3.93 6paxA1 ILE 63 H 0.06 0.15 0.15 -0.55 8.25 8.06 6paxA1 ILE 63 HA 0.01 0.24 0.81 -0.75 4.18 4.49 6paxA1 ILE 63 HB -0.09 -0.01 -0.04 -0.04 1.89 1.71 6paxA1 ILE 63 HG12 -0.01 -0.01 -0.06 -0.04 1.49 1.37 6paxA1 ILE 63 HG13 -0.02 0.02 -0.64 -0.04 1.21 0.52 6paxA1 ILE 63 HG23 -0.11 0.02 -0.10 -0.04 0.93 0.70 6paxA1 ILE 63 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.69 6paxA1 ARG 64 H 0.02 -0.06 -0.02 -0.55 8.46 7.85 6paxA1 ARG 64 HA -0.00 0.07 0.52 -0.75 4.34 4.17 6paxA1 ARG 64 HB2 0.01 -0.04 0.06 -0.04 1.90 1.89 6paxA1 ARG 64 HB3 0.00 0.19 -0.01 -0.04 1.80 1.94 6paxA1 ARG 64 HG2 0.01 -0.04 0.05 -0.04 1.67 1.64 6paxA1 ARG 64 HG3 0.00 0.03 0.03 -0.04 1.67 1.69 6paxA1 ARG 64 HD2 -0.00 -0.07 -0.07 -0.04 3.22 3.04 6paxA1 ARG 64 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 6paxA1 PRO 65 HA 0.00 0.05 0.45 -0.51 4.44 4.44 6paxA1 PRO 65 HB2 0.00 0.14 0.05 -0.04 2.28 2.43 6paxA1 PRO 65 HB3 0.00 -0.04 0.12 -0.04 2.02 2.06 6paxA1 PRO 65 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 6paxA1 PRO 65 HG3 0.00 0.02 0.06 -0.04 2.03 2.06 6paxA1 PRO 65 HD2 -0.00 0.02 0.24 -0.04 3.68 3.89 6paxA1 PRO 65 HD3 -0.00 0.18 0.17 -0.04 3.65 3.96 6paxA1 ARG 66 H 0.00 0.04 0.09 -0.55 8.46 8.05 6paxA1 ARG 66 HA 0.00 0.17 0.70 -0.75 4.34 4.45 6paxA1 ARG 66 HB2 0.00 -0.01 -0.00 -0.04 1.90 1.85 6paxA1 ARG 66 HB3 0.00 -0.00 0.08 -0.04 1.80 1.84 6paxA1 ARG 66 HG2 0.00 0.08 -0.09 -0.04 1.67 1.62 6paxA1 ARG 66 HG3 0.00 -0.03 -0.00 -0.04 1.67 1.60 6paxA1 ARG 66 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 6paxA1 ARG 66 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 6paxA1 ALA 67 H 0.00 0.11 0.08 -0.55 8.40 8.04 6paxA1 ALA 67 HA 0.00 0.02 0.47 -0.75 4.34 4.08 6paxA1 ALA 67 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 6paxA1 ILE 68 H 0.00 0.10 0.19 -0.55 8.25 7.99 6paxA1 ILE 68 HA 0.01 0.10 0.66 -0.75 4.18 4.19 6paxA1 ILE 68 HB 0.01 -0.03 0.13 -0.04 1.89 1.95 6paxA1 ILE 68 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.40 6paxA1 ILE 68 HG13 0.01 0.15 0.02 -0.04 1.21 1.34 6paxA1 ILE 68 HG23 0.01 0.01 0.03 -0.04 0.93 0.93 6paxA1 ILE 68 HD13 0.01 0.01 0.05 -0.04 0.88 0.91 6paxA1 GLY 69 H 0.01 0.10 0.13 -0.55 8.43 8.11 6paxA1 GLY 69 HA2 0.01 0.04 0.35 -0.51 4.01 3.89 6paxA1 GLY 69 HA3 0.01 -0.06 0.28 -0.51 4.01 3.72 6paxA1 GLY 70 H 0.01 0.03 0.18 -0.55 8.43 8.09 6paxA1 GLY 70 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 6paxA1 GLY 70 HA3 0.00 0.10 0.51 -0.51 4.01 4.11 6paxA1 SER 71 H 0.00 0.27 0.21 -0.55 8.46 8.40 6paxA1 SER 71 HA 0.00 0.12 0.44 -0.75 4.49 4.31 6paxA1 SER 71 HB2 0.00 0.00 0.10 -0.04 3.95 4.01 6paxA1 SER 71 HB3 0.00 0.09 -0.16 -0.04 3.93 3.83 6paxA1 LYS 72 H 0.00 0.12 0.11 -0.55 8.42 8.10 6paxA1 LYS 72 HA 0.00 0.21 0.88 -0.75 4.32 4.66 6paxA1 LYS 72 HB2 0.00 -0.03 0.07 -0.04 1.87 1.87 6paxA1 LYS 72 HB3 0.00 0.08 0.08 -0.04 1.79 1.91 6paxA1 LYS 72 HG2 0.00 -0.02 -0.19 -0.04 1.46 1.21 6paxA1 LYS 72 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.40 6paxA1 LYS 72 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 6paxA1 LYS 72 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 6paxA1 LYS 72 HE2 0.00 0.04 0.09 -0.04 2.99 3.08 6paxA1 LYS 72 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 6paxA1 PRO 73 HA 0.00 -0.09 0.40 -0.51 4.44 4.25 6paxA1 PRO 73 HB2 -0.00 -0.01 -0.02 -0.04 2.28 2.21 6paxA1 PRO 73 HB3 -0.00 0.14 -0.13 -0.04 2.02 1.99 6paxA1 PRO 73 HG2 -0.00 0.05 0.09 -0.04 2.03 2.13 6paxA1 PRO 73 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 6paxA1 PRO 73 HD2 0.00 0.10 0.19 -0.04 3.68 3.93 6paxA1 PRO 73 HD3 0.00 0.18 0.25 -0.04 3.65 4.04 6paxA1 ARG 74 H 0.00 -0.04 0.16 -0.55 8.46 8.04 6paxA1 ARG 74 HA 0.00 0.25 0.86 -0.75 4.34 4.70 6paxA1 ARG 74 HB2 0.01 -0.12 0.15 -0.04 1.90 1.90 6paxA1 ARG 74 HB3 0.01 0.05 -0.02 -0.04 1.80 1.79 6paxA1 ARG 74 HG2 0.01 0.01 0.00 -0.04 1.67 1.64 6paxA1 ARG 74 HG3 0.00 0.16 -0.16 -0.04 1.67 1.63 6paxA1 ARG 74 HD2 0.01 -0.05 0.01 -0.04 3.22 3.15 6paxA1 ARG 74 HD3 0.01 0.00 -0.00 -0.04 3.22 3.18 6paxA1 VAL 75 H 0.01 -0.08 0.13 -0.55 8.24 7.74 6paxA1 VAL 75 HA 0.01 0.39 0.97 -0.75 4.13 4.74 6paxA1 VAL 75 HB 0.02 0.13 -0.09 -0.04 2.12 2.13 6paxA1 VAL 75 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 6paxA1 VAL 75 HG23 0.01 -0.04 0.04 -0.04 0.95 0.92 6paxA1 ALA 76 H 0.01 -0.07 0.03 -0.55 8.40 7.82 6paxA1 ALA 76 HA -0.00 0.16 0.51 -0.75 4.34 4.25 6paxA1 ALA 76 HB3 0.00 0.00 0.12 -0.04 1.41 1.50 6paxA1 THR 77 H -0.00 0.53 -0.41 -0.55 8.28 7.85 6paxA1 THR 77 HA -0.00 0.16 0.42 -0.75 4.39 4.21 6paxA1 THR 77 HB -0.01 0.03 0.08 -0.04 4.32 4.39 6paxA1 THR 77 HG23 0.00 0.06 -0.22 -0.04 1.22 1.02 6paxA1 PRO 78 HA -0.02 0.10 0.39 -0.51 4.44 4.41 6paxA1 PRO 78 HB2 -0.01 0.02 0.09 -0.04 2.28 2.33 6paxA1 PRO 78 HB3 -0.01 0.08 0.09 -0.04 2.02 2.13 6paxA1 PRO 78 HG2 -0.01 0.08 0.10 -0.04 2.03 2.16 6paxA1 PRO 78 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 6paxA1 PRO 78 HD2 -0.01 0.10 0.19 -0.04 3.68 3.91 6paxA1 PRO 78 HD3 -0.01 0.17 0.23 -0.04 3.65 4.00 6paxA1 GLU 79 H -0.02 0.16 -0.15 -0.55 8.60 8.04 6paxA1 GLU 79 HA -0.03 0.09 0.35 -0.75 4.29 3.95 6paxA1 GLU 79 HB2 -0.01 0.03 0.10 -0.04 2.09 2.16 6paxA1 GLU 79 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 6paxA1 GLU 79 HG2 -0.03 -0.00 -0.17 -0.04 2.34 2.11 6paxA1 GLU 79 HG3 -0.02 -0.00 0.04 -0.04 2.34 2.32 6paxA1 VAL 80 H -0.02 0.10 -0.32 -0.55 8.24 7.44 6paxA1 VAL 80 HA -0.05 0.06 0.30 -0.75 4.13 3.69 6paxA1 VAL 80 HB -0.02 0.07 0.15 -0.04 2.12 2.28 6paxA1 VAL 80 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.82 6paxA1 VAL 80 HG23 -0.00 0.05 0.06 -0.04 0.95 1.01 6paxA1 VAL 81 H -0.04 0.59 -0.20 -0.55 8.24 8.04 6paxA1 VAL 81 HA -0.05 -0.03 0.34 -0.75 4.13 3.64 6paxA1 VAL 81 HB -0.03 0.11 0.10 -0.04 2.12 2.26 6paxA1 VAL 81 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.80 6paxA1 VAL 81 HG23 -0.02 0.03 -0.13 -0.04 0.95 0.79 6paxA1 SER 82 H -0.06 0.61 -0.18 -0.55 8.46 8.29 6paxA1 SER 82 HA -0.06 0.02 0.34 -0.75 4.49 4.03 6paxA1 SER 82 HB2 -0.06 0.13 0.17 -0.04 3.95 4.15 6paxA1 SER 82 HB3 -0.06 -0.03 -0.01 -0.04 3.93 3.79 6paxA1 LYS 83 H -0.13 0.55 -0.19 -0.55 8.42 8.08 6paxA1 LYS 83 HA -0.32 0.02 0.38 -0.75 4.32 3.64 6paxA1 LYS 83 HB2 -0.20 0.11 0.20 -0.04 1.87 1.94 6paxA1 LYS 83 HB3 -0.59 -0.06 -0.03 -0.04 1.79 1.07 6paxA1 LYS 83 HG2 -0.10 0.08 0.03 -0.04 1.46 1.43 6paxA1 LYS 83 HG3 -0.07 -0.03 -0.02 -0.04 1.46 1.31 6paxA1 LYS 83 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 6paxA1 LYS 83 HD3 -0.20 -0.04 0.03 -0.04 1.68 1.43 6paxA1 LYS 83 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 6paxA1 LYS 83 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 6paxA1 ILE 84 H -0.22 0.74 -0.07 -0.55 8.25 8.15 6paxA1 ILE 84 HA -0.23 -0.03 0.36 -0.75 4.18 3.53 6paxA1 ILE 84 HB -0.08 0.14 0.16 -0.04 1.89 2.07 6paxA1 ILE 84 HG12 -0.01 -0.07 -0.01 -0.04 1.49 1.36 6paxA1 ILE 84 HG13 -0.09 0.19 0.04 -0.04 1.21 1.31 6paxA1 ILE 84 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 6paxA1 ILE 84 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 6paxA1 ALA 85 H -0.11 0.63 -0.17 -0.55 8.40 8.20 6paxA1 ALA 85 HA -0.04 -0.01 0.29 -0.75 4.34 3.82 6paxA1 ALA 85 HB3 -0.05 0.04 0.07 -0.04 1.41 1.43 6paxA1 GLN 86 H -0.15 0.58 -0.22 -0.55 8.47 8.12 6paxA1 GLN 86 HE21 0.11 -0.02 -0.05 -0.04 6.97 6.97 6paxA1 GLN 86 HE22 0.12 0.01 -0.11 -0.04 7.69 7.67 6paxA1 GLN 86 HA -0.03 -0.01 0.41 -0.75 4.36 3.97 6paxA1 GLN 86 HB2 -0.16 0.16 0.19 -0.04 2.15 2.30 6paxA1 GLN 86 HB3 -0.18 0.04 0.10 -0.04 2.02 1.94 6paxA1 GLN 86 HG2 0.00 -0.03 0.04 -0.04 2.40 2.37 6paxA1 GLN 86 HG3 -0.03 -0.02 0.01 -0.04 2.39 2.30 6paxA1 TYR 87 H -0.22 0.68 -0.14 -0.55 8.29 8.06 6paxA1 TYR 87 HA -0.04 0.01 0.34 -0.75 4.56 4.12 6paxA1 TYR 87 HB2 -0.04 0.08 0.15 -0.04 3.06 3.20 6paxA1 TYR 87 HB3 -0.06 -0.07 -0.01 -0.04 2.98 2.81 6paxA1 TYR 87 HD2 -0.03 -0.05 -0.07 -0.04 7.15 6.96 6paxA1 TYR 87 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.71 6paxA1 LYS 88 H 0.05 0.60 -0.07 -0.55 8.42 8.44 6paxA1 LYS 88 HA 0.00 0.09 0.16 -0.75 4.32 3.82 6paxA1 LYS 88 HB2 -0.00 0.10 0.10 -0.04 1.87 2.03 6paxA1 LYS 88 HB3 -0.01 0.02 -0.13 -0.04 1.79 1.63 6paxA1 LYS 88 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.36 6paxA1 LYS 88 HG3 -0.00 -0.07 -0.02 -0.04 1.46 1.32 6paxA1 LYS 88 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 6paxA1 LYS 88 HD3 -0.03 -0.03 0.08 -0.04 1.68 1.66 6paxA1 LYS 88 HE2 -0.05 0.18 0.08 -0.04 2.99 3.17 6paxA1 LYS 88 HE3 -0.01 -0.13 0.00 -0.04 2.99 2.81 6paxA1 GLN 89 H 0.01 0.55 -0.33 -0.55 8.47 8.15 6paxA1 GLN 89 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.87 6paxA1 GLN 89 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.61 6paxA1 GLN 89 HA -0.01 -0.01 0.38 -0.75 4.36 3.97 6paxA1 GLN 89 HB2 -0.01 0.27 0.21 -0.04 2.15 2.59 6paxA1 GLN 89 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 6paxA1 GLN 89 HG2 -0.01 -0.04 0.06 -0.04 2.40 2.37 6paxA1 GLN 89 HG3 -0.01 -0.00 0.00 -0.04 2.39 2.33 6paxA1 GLU 90 H 0.02 0.38 -0.28 -0.55 8.60 8.18 6paxA1 GLU 90 HA -0.00 0.05 0.35 -0.75 4.29 3.93 6paxA1 GLU 90 HB2 0.00 -0.06 0.03 -0.04 2.09 2.02 6paxA1 GLU 90 HB3 0.01 -0.07 0.07 -0.04 1.99 1.96 6paxA1 GLU 90 HG2 0.04 0.27 0.22 -0.04 2.34 2.83 6paxA1 GLU 90 HG3 0.06 0.05 0.11 -0.04 2.34 2.51 6paxA1 CYS 91 H -0.00 0.39 -0.41 -0.55 8.50 7.93 6paxA1 CYS 91 HA -0.04 0.09 0.51 -0.75 4.58 4.39 6paxA1 CYS 91 HB2 -0.04 0.09 -0.03 -0.04 2.97 2.94 6paxA1 CYS 91 HB3 -0.05 0.01 0.08 -0.04 2.97 2.96 6paxA1 PRO 92 HA -0.04 0.13 0.48 -0.51 4.44 4.50 6paxA1 PRO 92 HB2 -0.04 -0.06 0.06 -0.04 2.28 2.19 6paxA1 PRO 92 HB3 -0.03 -0.00 0.10 -0.04 2.02 2.04 6paxA1 PRO 92 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.01 6paxA1 PRO 92 HG3 -0.02 0.21 0.12 -0.04 2.03 2.30 6paxA1 PRO 92 HD2 -0.04 -0.01 0.12 -0.04 3.68 3.71 6paxA1 PRO 92 HD3 -0.02 0.28 -0.14 -0.04 3.65 3.73 6paxA1 SER 93 H -0.08 0.10 -0.33 -0.55 8.46 7.60 6paxA1 SER 93 HA -0.16 0.10 0.36 -0.75 4.49 4.04 6paxA1 SER 93 HB2 -0.16 -0.03 0.10 -0.04 3.95 3.82 6paxA1 SER 93 HB3 -0.09 0.00 0.05 -0.04 3.93 3.85 6paxA1 ILE 94 H -0.14 0.40 -0.66 -0.55 8.25 7.31 6paxA1 ILE 94 HA -0.26 -0.05 0.45 -0.75 4.18 3.56 6paxA1 ILE 94 HB -0.11 0.12 0.05 -0.04 1.89 1.91 6paxA1 ILE 94 HG12 -0.16 0.04 -0.14 -0.04 1.49 1.18 6paxA1 ILE 94 HG13 -0.21 -0.12 0.04 -0.04 1.21 0.88 6paxA1 ILE 94 HG23 -0.05 0.01 -0.16 -0.04 0.93 0.68 6paxA1 ILE 94 HD13 -0.15 0.00 -0.15 -0.04 0.88 0.54 6paxA1 PHE 95 H -0.18 0.07 0.18 -0.55 8.34 7.86 6paxA1 PHE 95 HA -0.02 0.24 0.67 -0.75 4.62 4.76 6paxA1 PHE 95 HB2 -0.63 -0.07 0.12 -0.04 3.15 2.54 6paxA1 PHE 95 HB3 0.10 -0.14 0.07 -0.04 3.06 3.05 6paxA1 PHE 95 HD2 0.08 -0.05 0.06 -0.04 7.28 7.34 6paxA1 PHE 95 HE2 0.12 0.01 0.01 -0.04 7.38 7.49 6paxA1 PHE 95 HZ 0.10 0.02 0.01 -0.04 7.32 7.40 6paxA1 ALA 96 H 0.24 0.24 0.16 -0.55 8.40 8.49 6paxA1 ALA 96 HA 0.06 0.17 0.29 -0.75 4.34 4.10 6paxA1 ALA 96 HB3 0.14 0.03 0.11 -0.04 1.41 1.64 6paxA1 TRP 97 H 0.36 0.14 -0.10 -0.55 7.97 7.82 6paxA1 TRP 97 HE1 -0.65 0.07 0.02 -0.04 10.20 9.60 6paxA1 TRP 97 HA 0.04 0.08 0.39 -0.75 4.62 4.37 6paxA1 TRP 97 HB2 -0.00 0.07 0.07 -0.04 3.23 3.33 6paxA1 TRP 97 HB3 -0.00 0.00 0.10 -0.04 3.23 3.29 6paxA1 TRP 97 HD1 -0.07 -0.04 0.04 -0.04 7.22 7.11 6paxA1 TRP 97 HE3 -0.00 -0.03 -0.19 -0.04 7.59 7.32 6paxA1 TRP 97 HZ2 -0.04 0.04 -0.01 -0.04 7.44 7.40 6paxA1 TRP 97 HZ3 -0.00 0.03 -0.05 -0.04 7.13 7.07 6paxA1 TRP 97 HH2 0.00 0.05 -0.02 -0.04 7.19 7.17 6paxA1 GLU 98 H -0.95 0.07 -0.44 -0.55 8.60 6.73 6paxA1 GLU 98 HA -0.86 0.07 0.37 -0.75 4.29 3.11 6paxA1 GLU 98 HB2 -0.45 0.16 0.15 -0.04 2.09 1.91 6paxA1 GLU 98 HB3 -0.48 0.07 0.04 -0.04 1.99 1.57 6paxA1 GLU 98 HG2 -2.11 0.03 0.02 -0.04 2.34 0.23 6paxA1 GLU 98 HG3 -1.28 -0.11 0.07 -0.04 2.34 0.98 6paxA1 ILE 99 H -0.17 0.48 -0.22 -0.55 8.25 7.80 6paxA1 ILE 99 HA -0.04 0.05 0.32 -0.75 4.18 3.76 6paxA1 ILE 99 HB 0.03 0.13 0.16 -0.04 1.89 2.17 6paxA1 ILE 99 HG12 0.12 -0.00 -0.06 -0.04 1.49 1.50 6paxA1 ILE 99 HG13 -0.03 0.07 -0.16 -0.04 1.21 1.05 6paxA1 ILE 99 HG23 0.19 -0.01 -0.12 -0.04 0.93 0.95 6paxA1 ILE 99 HD13 0.04 -0.00 -0.11 -0.04 0.88 0.76 6paxA1 ARG 100 H 0.02 0.39 -0.29 -0.55 8.46 8.03 6paxA1 ARG 100 HA 0.08 0.03 0.30 -0.75 4.34 3.99 6paxA1 ARG 100 HB2 0.11 -0.02 0.07 -0.04 1.90 2.03 6paxA1 ARG 100 HB3 0.14 0.07 0.18 -0.04 1.80 2.15 6paxA1 ARG 100 HG2 0.08 -0.01 -0.16 -0.04 1.67 1.54 6paxA1 ARG 100 HG3 0.07 0.07 -0.05 -0.04 1.67 1.72 6paxA1 ARG 100 HD2 0.11 -0.14 -0.04 -0.04 3.22 3.11 6paxA1 ARG 100 HD3 0.11 -0.01 -0.03 -0.04 3.22 3.25 6paxA1 ASP 101 H 0.06 0.62 -0.02 -0.55 8.40 8.51 6paxA1 ASP 101 HA 0.06 -0.02 0.34 -0.75 4.63 4.26 6paxA1 ASP 101 HB2 -0.07 0.15 0.15 -0.04 2.71 2.90 6paxA1 ASP 101 HB3 0.03 -0.03 0.03 -0.04 2.70 2.69 6paxA1 ARG 102 H -0.08 0.40 -0.55 -0.55 8.46 7.68 6paxA1 ARG 102 HA -0.13 -0.00 0.42 -0.75 4.34 3.88 6paxA1 ARG 102 HB2 -0.30 0.16 0.20 -0.04 1.90 1.92 6paxA1 ARG 102 HB3 -0.61 -0.00 -0.01 -0.04 1.80 1.14 6paxA1 ARG 102 HG2 -0.29 -0.05 0.02 -0.04 1.67 1.31 6paxA1 ARG 102 HG3 -0.46 0.01 -0.02 -0.04 1.67 1.16 6paxA1 ARG 102 HD2 -1.50 0.01 -0.06 -0.04 3.22 1.63 6paxA1 ARG 102 HD3 -0.39 -0.03 -0.02 -0.04 3.22 2.74 6paxA1 LEU 103 H 0.11 0.65 0.04 -0.55 8.37 8.62 6paxA1 LEU 103 HA 0.19 -0.02 0.28 -0.75 4.35 4.04 6paxA1 LEU 103 HB2 0.10 0.21 0.17 -0.04 1.64 2.07 6paxA1 LEU 103 HB3 0.07 -0.08 -0.09 -0.04 1.64 1.50 6paxA1 LEU 103 HG 0.06 -0.04 -0.03 -0.04 1.64 1.60 6paxA1 LEU 103 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 6paxA1 LEU 103 HD23 0.27 -0.01 -0.06 -0.04 0.89 1.05 6paxA1 LEU 104 H 0.04 0.36 -0.66 -0.55 8.37 7.57 6paxA1 LEU 104 HA 0.04 0.14 0.54 -0.75 4.35 4.32 6paxA1 LEU 104 HB2 0.04 0.10 0.12 -0.04 1.64 1.85 6paxA1 LEU 104 HB3 0.03 -0.02 0.01 -0.04 1.64 1.62 6paxA1 LEU 104 HG 0.04 -0.02 -0.15 -0.04 1.64 1.47 6paxA1 LEU 104 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.80 6paxA1 LEU 104 HD23 0.03 0.03 -0.14 -0.04 0.89 0.77 6paxA1 SER 105 H 0.01 0.70 0.19 -0.55 8.46 8.82 6paxA1 SER 105 HA 0.01 0.01 0.34 -0.75 4.49 4.09 6paxA1 SER 105 HB2 -0.01 -0.05 0.07 -0.04 3.95 3.93 6paxA1 SER 105 HB3 -0.00 -0.00 0.16 -0.04 3.93 4.05 6paxA1 GLU 106 H 0.01 0.64 -0.13 -0.55 8.60 8.57 6paxA1 GLU 106 HA 0.01 0.07 0.53 -0.75 4.29 4.15 6paxA1 GLU 106 HB2 0.09 -0.01 -0.07 -0.04 2.09 2.05 6paxA1 GLU 106 HB3 0.06 -0.03 0.05 -0.04 1.99 2.03 6paxA1 GLU 106 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.25 6paxA1 GLU 106 HG3 -0.04 0.10 0.04 -0.04 2.34 2.39 6paxA1 GLY 107 H 0.03 0.23 -0.57 -0.55 8.43 7.58 6paxA1 GLY 107 HA2 0.02 0.12 0.30 -0.51 4.01 3.94 6paxA1 GLY 107 HA3 0.02 0.04 0.33 -0.51 4.01 3.89 6paxA1 VAL 108 H 0.05 0.39 0.04 -0.55 8.24 8.16 6paxA1 VAL 108 HA 0.02 0.06 0.42 -0.75 4.13 3.88 6paxA1 VAL 108 HB 0.06 -0.01 0.09 -0.04 2.12 2.22 6paxA1 VAL 108 HG13 -0.00 -0.03 -0.04 -0.04 0.97 0.86 6paxA1 VAL 108 HG23 0.08 -0.00 -0.08 -0.04 0.95 0.91 6paxA1 CYS 109 H 0.03 0.41 -0.06 -0.55 8.50 8.34 6paxA1 CYS 109 HA 0.02 0.15 0.78 -0.75 4.58 4.78 6paxA1 CYS 109 HB2 0.03 -0.03 -0.23 -0.04 2.97 2.70 6paxA1 CYS 109 HB3 0.02 -0.03 -0.25 -0.04 2.97 2.68 6paxA1 THR 110 H 0.02 0.08 0.13 -0.55 8.28 7.96 6paxA1 THR 110 HA 0.02 0.28 0.73 -0.75 4.39 4.66 6paxA1 THR 110 HB 0.01 0.03 0.16 -0.04 4.32 4.48 6paxA1 THR 110 HG23 0.01 0.06 -0.03 -0.04 1.22 1.22 6paxA1 ASN 111 H 0.02 0.24 0.14 -0.55 8.53 8.39 6paxA1 ASN 111 HD21 0.02 0.04 0.03 -0.04 7.03 7.07 6paxA1 ASN 111 HD22 0.01 -0.00 0.05 -0.04 7.74 7.76 6paxA1 ASN 111 HA 0.02 0.11 0.38 -0.75 4.76 4.52 6paxA1 ASN 111 HB2 0.01 -0.01 0.09 -0.04 2.88 2.94 6paxA1 ASN 111 HB3 0.02 0.04 0.10 -0.04 2.79 2.91 6paxA1 ASP 112 H 0.01 -0.10 -0.77 -0.55 8.40 7.00 6paxA1 ASP 112 HA 0.01 0.20 0.75 -0.75 4.63 4.84 6paxA1 ASP 112 HB2 0.01 -0.03 -0.00 -0.04 2.71 2.65 6paxA1 ASP 112 HB3 0.01 0.05 0.01 -0.04 2.70 2.73 6paxA1 ASN 113 H 0.02 0.12 -0.02 -0.55 8.53 8.10 6paxA1 ASN 113 HD21 0.01 0.03 0.07 -0.04 7.03 7.10 6paxA1 ASN 113 HD22 0.01 0.05 0.04 -0.04 7.74 7.80 6paxA1 ASN 113 HA 0.01 0.28 0.96 -0.75 4.76 5.26 6paxA1 ASN 113 HB2 0.01 0.10 0.23 -0.04 2.88 3.18 6paxA1 ASN 113 HB3 0.01 0.01 -0.01 -0.04 2.79 2.76 6paxA1 ILE 114 H 0.02 0.15 -0.26 -0.55 8.25 7.61 6paxA1 ILE 114 HA 0.03 0.07 0.35 -0.75 4.18 3.88 6paxA1 ILE 114 HB 0.03 0.03 -0.11 -0.04 1.89 1.80 6paxA1 ILE 114 HG12 0.05 -0.08 -0.12 -0.04 1.49 1.30 6paxA1 ILE 114 HG13 0.05 0.21 -0.15 -0.04 1.21 1.28 6paxA1 ILE 114 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.80 6paxA1 ILE 114 HD13 0.05 -0.00 -0.07 -0.04 0.88 0.81 6paxA1 PRO 115 HA 0.02 0.01 0.46 -0.51 4.44 4.42 6paxA1 PRO 115 HB2 0.03 0.02 -0.13 -0.04 2.28 2.16 6paxA1 PRO 115 HB3 0.02 -0.09 -0.02 -0.04 2.02 1.89 6paxA1 PRO 115 HG2 0.02 0.02 -0.05 -0.04 2.03 1.98 6paxA1 PRO 115 HG3 0.02 0.10 -0.09 -0.04 2.03 2.02 6paxA1 PRO 115 HD2 0.04 0.04 0.12 -0.04 3.68 3.84 6paxA1 PRO 115 HD3 0.03 0.22 0.22 -0.04 3.65 4.08 6paxA1 SER 116 H 0.03 0.08 0.15 -0.55 8.46 8.17 6paxA1 SER 116 HA 0.04 0.21 0.51 -0.75 4.49 4.49 6paxA1 SER 116 HB2 0.03 0.01 0.14 -0.04 3.95 4.09 6paxA1 SER 116 HB3 0.02 0.18 0.13 -0.04 3.93 4.22 6paxA1 VAL 117 H 0.05 0.23 0.15 -0.55 8.24 8.12 6paxA1 VAL 117 HA 0.08 0.14 0.30 -0.75 4.13 3.89 6paxA1 VAL 117 HB 0.07 0.01 0.14 -0.04 2.12 2.30 6paxA1 VAL 117 HG13 0.10 0.00 -0.12 -0.04 0.97 0.91 6paxA1 VAL 117 HG23 0.14 0.03 -0.01 -0.04 0.95 1.06 6paxA1 SER 118 H 0.04 0.10 -0.18 -0.55 8.46 7.87 6paxA1 SER 118 HA 0.04 0.12 0.34 -0.75 4.49 4.23 6paxA1 SER 118 HB2 0.03 0.06 0.08 -0.04 3.95 4.07 6paxA1 SER 118 HB3 0.03 -0.08 0.05 -0.04 3.93 3.88 6paxA1 SER 119 H 0.03 0.04 -0.28 -0.55 8.46 7.71 6paxA1 SER 119 HA 0.02 0.08 0.41 -0.75 4.49 4.25 6paxA1 SER 119 HB2 0.03 0.11 0.12 -0.04 3.95 4.16 6paxA1 SER 119 HB3 0.02 0.02 0.02 -0.04 3.93 3.95 6paxA1 ILE 120 H 0.04 0.50 -0.35 -0.55 8.25 7.89 6paxA1 ILE 120 HA 0.03 0.05 0.36 -0.75 4.18 3.86 6paxA1 ILE 120 HB 0.06 0.09 0.16 -0.04 1.89 2.16 6paxA1 ILE 120 HG12 0.04 -0.00 -0.06 -0.04 1.49 1.42 6paxA1 ILE 120 HG13 0.05 0.10 -0.19 -0.04 1.21 1.13 6paxA1 ILE 120 HG23 0.05 0.01 -0.09 -0.04 0.93 0.86 6paxA1 ILE 120 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.77 6paxA1 ASN 121 H 0.05 0.60 -0.08 -0.55 8.53 8.56 6paxA1 ASN 121 HD21 0.11 -0.12 0.03 -0.04 7.03 7.02 6paxA1 ASN 121 HD22 0.07 -0.00 -0.06 -0.04 7.74 7.71 6paxA1 ASN 121 HA 0.04 0.06 0.42 -0.75 4.76 4.52 6paxA1 ASN 121 HB2 0.05 0.06 0.15 -0.04 2.88 3.10 6paxA1 ASN 121 HB3 0.04 0.02 0.05 -0.04 2.79 2.86 6paxA1 ARG 122 H 0.03 0.49 -0.25 -0.55 8.46 8.17 6paxA1 ARG 122 HA 0.02 0.03 0.46 -0.75 4.34 4.10 6paxA1 ARG 122 HB2 0.02 0.00 0.09 -0.04 1.90 1.97 6paxA1 ARG 122 HB3 0.02 0.08 0.23 -0.04 1.80 2.09 6paxA1 ARG 122 HG2 0.01 0.02 -0.15 -0.04 1.67 1.50 6paxA1 ARG 122 HG3 0.01 -0.01 0.04 -0.04 1.67 1.67 6paxA1 ARG 122 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 6paxA1 ARG 122 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 6paxA1 VAL 123 H 0.01 0.71 -0.09 -0.55 8.24 8.33 6paxA1 VAL 123 HA 0.00 0.00 0.38 -0.75 4.13 3.76 6paxA1 VAL 123 HB 0.01 0.16 0.23 -0.04 2.12 2.47 6paxA1 VAL 123 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 6paxA1 VAL 123 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 6paxA1 LEU 124 H 0.01 0.63 -0.15 -0.55 8.37 8.32 6paxA1 LEU 124 HA -0.00 0.03 0.37 -0.75 4.35 3.99 6paxA1 LEU 124 HB2 0.02 0.04 0.19 -0.04 1.64 1.85 6paxA1 LEU 124 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 6paxA1 LEU 124 HG 0.01 0.05 0.01 -0.04 1.64 1.67 6paxA1 LEU 124 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 6paxA1 LEU 124 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.81 6paxA1 ARG 125 H 0.01 0.52 -0.27 -0.55 8.46 8.17 6paxA1 ARG 125 HA 0.01 0.03 0.42 -0.75 4.34 4.04 6paxA1 ARG 125 HB2 0.01 0.06 0.23 -0.04 1.90 2.15 6paxA1 ARG 125 HB3 0.01 -0.05 0.05 -0.04 1.80 1.76 6paxA1 ARG 125 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 6paxA1 ARG 125 HG3 0.02 0.14 0.06 -0.04 1.67 1.85 6paxA1 ARG 125 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 6paxA1 ARG 125 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 6paxA1 ASN 126 H 0.00 0.71 -0.08 -0.55 8.53 8.62 6paxA1 ASN 126 HD21 0.00 -0.07 -0.04 -0.04 7.03 6.88 6paxA1 ASN 126 HD22 0.00 -0.04 -0.05 -0.04 7.74 7.61 6paxA1 ASN 126 HA 0.00 -0.03 0.36 -0.75 4.76 4.34 6paxA1 ASN 126 HB2 -0.00 0.14 0.21 -0.04 2.88 3.19 6paxA1 ASN 126 HB3 -0.00 -0.05 0.04 -0.04 2.79 2.74 6paxA1 LEU 127 H -0.00 0.60 -0.18 -0.55 8.37 8.24 6paxA1 LEU 127 HA -0.01 0.01 0.45 -0.75 4.35 4.05 6paxA1 LEU 127 HB2 -0.01 0.13 0.12 -0.04 1.64 1.84 6paxA1 LEU 127 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.53 6paxA1 LEU 127 HG -0.01 0.07 0.03 -0.04 1.64 1.69 6paxA1 LEU 127 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.77 6paxA1 LEU 127 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 6paxA1 ALA 128 H -0.00 0.47 -0.21 -0.55 8.40 8.11 6paxA1 ALA 128 HA -0.00 0.03 0.44 -0.75 4.34 4.05 6paxA1 ALA 128 HB3 -0.00 0.04 0.13 -0.04 1.41 1.54 6paxA1 SER 129 H -0.00 0.50 -0.07 -0.55 8.46 8.34 6paxA1 SER 129 HA -0.00 0.07 0.50 -0.75 4.49 4.30 6paxA1 SER 129 HB2 0.00 -0.04 0.04 -0.04 3.95 3.91 6paxA1 SER 129 HB3 0.00 -0.02 0.08 -0.04 3.93 3.96 6paxA1 GLU 130 H -0.00 0.46 -0.18 -0.55 8.60 8.33 6paxA1 GLU 130 HA -0.00 -0.03 0.37 -0.75 4.29 3.87 6paxA1 GLU 130 HB2 -0.01 0.27 0.29 -0.04 2.09 2.61 6paxA1 GLU 130 HB3 -0.01 0.07 0.05 -0.04 1.99 2.06 6paxA1 GLU 130 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.30 6paxA1 GLU 130 HG3 -0.00 -0.05 0.06 -0.04 2.34 2.31 6paxA1 LYS 131 H -0.00 0.44 -0.37 -0.55 8.42 7.94 6paxA1 LYS 131 HA -0.00 0.14 0.63 -0.75 4.32 4.33 6paxA1 LYS 131 HB2 -0.01 -0.04 0.14 -0.04 1.87 1.92 6paxA1 LYS 131 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.75 6paxA1 LYS 131 HG2 -0.01 0.09 0.05 -0.04 1.46 1.56 6paxA1 LYS 131 HG3 -0.01 0.08 -0.08 -0.04 1.46 1.42 6paxA1 LYS 131 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.62 6paxA1 LYS 131 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 6paxA1 LYS 131 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 6paxA1 LYS 131 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 6paxA1 GLN 132 H -0.00 0.33 -0.58 -0.55 8.47 7.67 6paxA1 GLN 132 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 6paxA1 GLN 132 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 6paxA1 GLN 132 HA -0.00 0.07 0.69 -0.75 4.36 4.36 6paxA1 GLN 132 HB2 -0.00 0.14 0.24 -0.04 2.15 2.48 6paxA1 GLN 132 HB3 -0.00 -0.09 0.04 -0.04 2.02 1.92 6paxA1 GLN 132 HG2 -0.00 -0.03 0.04 -0.04 2.40 2.36 6paxA1 GLN 132 HG3 -0.00 0.25 0.04 -0.04 2.39 2.64 6paxA1 GLN 133 H -0.00 0.48 -0.05 -0.55 8.47 8.34 6paxA1 GLN 133 HE21 -0.00 -0.05 -0.06 -0.04 6.97 6.82 6paxA1 GLN 133 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.62 6paxA1 GLN 133 HA -0.00 -0.03 0.13 -0.75 4.36 3.71 6paxA1 GLN 133 HB2 -0.00 0.35 0.20 -0.04 2.15 2.66 6paxA1 GLN 133 HB3 -0.00 -0.04 0.07 -0.04 2.02 2.01 6paxA1 GLN 133 HG2 -0.00 -0.04 0.05 -0.04 2.40 2.36 6paxA1 GLN 133 HG3 -0.00 -0.05 0.04 -0.04 2.39 2.35