============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 4 1.040 18.881 -0.675 9.031 -99.200 -91.000 TRP6 4 1.020 17.372 -1.664 10.563 -99.200 -91.000 HIS 9 0.900 18.953 8.678 17.760 -99.200 -91.000 PHE 18 1.000 18.101 15.008 -7.758 -99.200 -91.000 TRP 29 1.040 11.012 12.978 -0.668 -99.200 -91.000 TRP6 29 1.020 12.343 11.063 -0.269 -99.200 -91.000 PHE 39 1.000 10.930 22.686 -5.379 -99.200 -91.000 PHE 44 1.000 -2.686 21.286 -12.996 -99.200 -91.000 PHE 50 1.000 -7.344 27.287 -19.504 -99.200 -91.000 TYR 71 0.840 -13.307 29.588 -16.023 -99.200 -91.000 TYR 76 0.840 -6.520 27.942 0.150 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a6pA1 GLY 4 HA2 0.02 -0.08 0.20 -0.51 4.01 3.64 1a6pA1 GLY 4 HA3 0.02 -0.02 0.13 -0.51 4.01 3.63 1a6pA1 THR 5 H 0.03 0.13 0.11 -0.55 8.28 8.00 1a6pA1 THR 5 HA -0.07 0.19 0.92 -0.75 4.39 4.68 1a6pA1 THR 5 HB 0.06 -0.03 0.09 -0.04 4.32 4.39 1a6pA1 THR 5 HG23 -0.20 -0.00 -0.12 -0.04 1.22 0.85 1a6pA1 VAL 6 H -0.14 0.24 0.15 -0.55 8.24 7.94 1a6pA1 VAL 6 HA 0.05 0.16 0.91 -0.75 4.13 4.49 1a6pA1 VAL 6 HB -0.04 -0.02 0.03 -0.04 2.12 2.05 1a6pA1 VAL 6 HG13 0.02 0.01 -0.11 -0.04 0.97 0.86 1a6pA1 VAL 6 HG23 0.03 0.02 -0.19 -0.04 0.95 0.77 1a6pA1 TRP 7 H 0.23 0.18 0.13 -0.55 7.97 7.96 1a6pA1 TRP 7 HA -0.00 0.17 1.04 -0.75 4.62 5.07 1a6pA1 TRP 7 HB2 -0.01 -0.03 0.11 -0.04 3.23 3.26 1a6pA1 TRP 7 HB3 -0.01 0.08 -0.03 -0.04 3.23 3.22 1a6pA1 TRP 7 HD1 0.00 0.01 -0.14 -0.04 7.22 7.05 1a6pA1 TRP 7 HE1 0.00 -0.01 -0.07 -0.04 10.20 10.08 1a6pA1 TRP 7 HE3 -0.00 0.16 0.09 -0.04 7.59 7.79 1a6pA1 TRP 7 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 1a6pA1 TRP 7 HZ3 0.00 -0.01 0.03 -0.04 7.13 7.11 1a6pA1 TRP 7 HH2 0.00 -0.02 0.00 -0.04 7.19 7.14 1a6pA1 GLY 8 H 0.14 0.18 0.17 -0.55 8.43 8.37 1a6pA1 GLY 8 HA2 0.08 0.21 0.78 -0.51 4.01 4.57 1a6pA1 GLY 8 HA3 0.06 0.03 0.21 -0.51 4.01 3.79 1a6pA1 ALA 9 H 0.09 0.30 0.10 -0.55 8.40 8.34 1a6pA1 ALA 9 HA 0.14 0.12 0.77 -0.75 4.34 4.61 1a6pA1 ALA 9 HB3 0.08 0.03 -0.04 -0.04 1.41 1.43 1a6pA1 LEU 10 H 0.11 0.12 0.12 -0.55 8.37 8.18 1a6pA1 LEU 10 HA 0.06 0.05 0.42 -0.75 4.35 4.12 1a6pA1 LEU 10 HB2 0.06 -0.00 0.12 -0.04 1.64 1.78 1a6pA1 LEU 10 HB3 0.03 0.04 -0.00 -0.04 1.64 1.67 1a6pA1 LEU 10 HG 0.06 -0.01 0.08 -0.04 1.64 1.72 1a6pA1 LEU 10 HD13 0.03 0.01 0.02 -0.04 0.93 0.94 1a6pA1 LEU 10 HD23 0.03 0.01 0.03 -0.04 0.89 0.91 1a6pA1 GLY 11 H 0.01 0.13 0.19 -0.55 8.43 8.22 1a6pA1 GLY 11 HA2 -0.04 -0.01 0.40 -0.51 4.01 3.85 1a6pA1 GLY 11 HA3 -0.09 0.08 0.49 -0.51 4.01 3.99 1a6pA1 HIS 12 H 0.12 0.34 -0.59 -0.55 8.41 7.73 1a6pA1 HIS 12 HA 0.00 0.11 0.77 -0.75 4.63 4.76 1a6pA1 HIS 12 HB2 0.02 0.13 0.09 -0.04 3.26 3.46 1a6pA1 HIS 12 HB3 0.01 0.06 0.15 -0.04 3.20 3.38 1a6pA1 HIS 12 HD2 0.01 -0.03 0.04 -0.04 6.97 6.94 1a6pA1 HIS 12 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 1a6pA1 GLY 13 H 0.13 0.11 0.17 -0.55 8.43 8.29 1a6pA1 GLY 13 HA2 0.02 0.19 0.83 -0.51 4.01 4.54 1a6pA1 GLY 13 HA3 0.02 0.02 0.32 -0.51 4.01 3.85 1a6pA1 ILE 14 H -0.02 0.28 0.15 -0.55 8.25 8.11 1a6pA1 ILE 14 HA -0.01 0.09 0.43 -0.75 4.18 3.94 1a6pA1 ILE 14 HB 0.01 0.07 -0.28 -0.04 1.89 1.64 1a6pA1 ILE 14 HG12 -0.02 0.05 -0.14 -0.04 1.49 1.34 1a6pA1 ILE 14 HG13 0.00 0.03 0.11 -0.04 1.21 1.30 1a6pA1 ILE 14 HG23 -0.05 -0.02 -0.25 -0.04 0.93 0.58 1a6pA1 ILE 14 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.64 1a6pA1 ASN 15 H -0.02 0.24 0.08 -0.55 8.53 8.28 1a6pA1 ASN 15 HA -0.10 0.17 0.85 -0.75 4.76 4.93 1a6pA1 ASN 15 HB2 -0.01 -0.02 0.10 -0.04 2.88 2.91 1a6pA1 ASN 15 HB3 -0.02 0.05 -0.09 -0.04 2.79 2.69 1a6pA1 ASN 15 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.93 1a6pA1 ASN 15 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.65 1a6pA1 LEU 16 H -0.23 0.20 0.00 -0.55 8.37 7.79 1a6pA1 LEU 16 HA -0.01 0.10 0.67 -0.75 4.35 4.35 1a6pA1 LEU 16 HB2 -0.68 -0.02 0.10 -0.04 1.64 0.99 1a6pA1 LEU 16 HB3 0.03 0.08 -0.04 -0.04 1.64 1.66 1a6pA1 LEU 16 HG -0.23 -0.03 -0.11 -0.04 1.64 1.23 1a6pA1 LEU 16 HD13 -0.18 0.01 -0.05 -0.04 0.93 0.67 1a6pA1 LEU 16 HD23 -0.04 0.02 -0.14 -0.04 0.89 0.69 1a6pA1 ASN 17 H 0.09 0.18 0.06 -0.55 8.53 8.32 1a6pA1 ASN 17 HA 0.17 0.09 0.70 -0.75 4.76 4.97 1a6pA1 ASN 17 HB2 0.09 -0.01 0.01 -0.04 2.88 2.93 1a6pA1 ASN 17 HB3 0.11 0.05 -0.05 -0.04 2.79 2.86 1a6pA1 ASN 17 HD21 0.04 -0.02 -0.11 -0.04 7.03 6.90 1a6pA1 ASN 17 HD22 0.07 0.02 -0.09 -0.04 7.74 7.70 1a6pA1 ILE 18 H 0.23 0.10 0.08 -0.55 8.25 8.11 1a6pA1 ILE 18 HA 0.04 0.12 0.43 -0.75 4.18 4.01 1a6pA1 ILE 18 HB 0.12 -0.06 0.05 -0.04 1.89 1.95 1a6pA1 ILE 18 HG12 -0.12 0.05 -0.02 -0.04 1.49 1.35 1a6pA1 ILE 18 HG13 0.28 -0.03 0.05 -0.04 1.21 1.47 1a6pA1 ILE 18 HG23 -0.40 0.04 -0.12 -0.04 0.93 0.40 1a6pA1 ILE 18 HD13 -0.21 -0.01 -0.04 -0.04 0.88 0.58 1a6pA1 PRO 19 HA 0.07 -0.05 0.41 -0.51 4.44 4.35 1a6pA1 PRO 19 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 1a6pA1 PRO 19 HB3 0.03 0.00 0.06 -0.04 2.02 2.07 1a6pA1 PRO 19 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 1a6pA1 PRO 19 HG3 0.05 0.07 0.09 -0.04 2.03 2.19 1a6pA1 PRO 19 HD2 -0.06 0.06 0.18 -0.04 3.68 3.82 1a6pA1 PRO 19 HD3 0.04 0.23 0.32 -0.04 3.65 4.20 1a6pA1 ASN 20 H 0.07 0.08 0.15 -0.55 8.53 8.28 1a6pA1 ASN 20 HA 0.07 -0.03 0.36 -0.75 4.76 4.40 1a6pA1 ASN 20 HB2 0.05 0.09 -0.06 -0.04 2.88 2.92 1a6pA1 ASN 20 HB3 0.05 -0.01 0.12 -0.04 2.79 2.91 1a6pA1 ASN 20 HD21 0.03 -0.00 0.03 -0.04 7.03 7.04 1a6pA1 ASN 20 HD22 0.03 0.01 0.04 -0.04 7.74 7.78 1a6pA1 PHE 21 H 0.15 0.21 0.02 -0.55 8.34 8.17 1a6pA1 PHE 21 HA 0.01 0.09 0.69 -0.75 4.62 4.65 1a6pA1 PHE 21 HB2 -0.00 0.22 -0.36 -0.04 3.15 2.96 1a6pA1 PHE 21 HB3 0.02 0.05 -0.28 -0.04 3.06 2.81 1a6pA1 PHE 21 HD2 0.01 0.03 -0.11 -0.04 7.28 7.16 1a6pA1 PHE 21 HE2 0.02 -0.02 -0.09 -0.04 7.38 7.25 1a6pA1 PHE 21 HZ 0.03 -0.04 -0.09 -0.04 7.32 7.18 1a6pA1 GLN 22 H -0.83 0.25 0.08 -0.55 8.47 7.43 1a6pA1 GLN 22 HA -0.29 0.13 0.85 -0.75 4.36 4.29 1a6pA1 GLN 22 HB2 -0.15 0.02 -0.12 -0.04 2.15 1.85 1a6pA1 GLN 22 HB3 -0.24 -0.02 0.06 -0.04 2.02 1.78 1a6pA1 GLN 22 HG2 -0.10 -0.03 -0.07 -0.04 2.40 2.16 1a6pA1 GLN 22 HG3 -0.16 0.12 -0.28 -0.04 2.39 2.03 1a6pA1 GLN 22 HE21 -0.04 -0.02 0.02 -0.04 6.97 6.88 1a6pA1 GLN 22 HE22 -0.07 0.07 -0.00 -0.04 7.69 7.64 1a6pA1 MET 23 H -0.24 0.14 0.08 -0.55 8.47 7.91 1a6pA1 MET 23 HA -0.21 0.03 0.48 -0.75 4.52 4.07 1a6pA1 MET 23 HB2 0.09 -0.00 0.08 -0.04 2.15 2.27 1a6pA1 MET 23 HB3 -0.03 -0.01 0.12 -0.04 2.03 2.07 1a6pA1 MET 23 HG2 0.01 -0.02 -0.05 -0.04 2.63 2.53 1a6pA1 MET 23 HG3 0.01 0.06 -0.25 -0.04 2.56 2.34 1a6pA1 MET 23 HE3 0.09 0.03 -0.05 -0.04 2.10 2.13 1a6pA1 THR 24 H -0.02 0.16 0.21 -0.55 8.28 8.09 1a6pA1 THR 24 HA -0.03 0.21 0.79 -0.75 4.39 4.61 1a6pA1 THR 24 HB -0.01 -0.07 0.01 -0.04 4.32 4.21 1a6pA1 THR 24 HG23 -0.01 -0.08 0.12 -0.04 1.22 1.21 1a6pA1 ASP 25 H 0.01 0.18 0.14 -0.55 8.40 8.18 1a6pA1 ASP 25 HA 0.06 0.21 0.67 -0.75 4.63 4.82 1a6pA1 ASP 25 HB2 0.02 -0.01 0.09 -0.04 2.71 2.77 1a6pA1 ASP 25 HB3 0.03 0.04 0.13 -0.04 2.70 2.87 1a6pA1 ASP 26 H 0.03 0.03 -0.27 -0.55 8.40 7.64 1a6pA1 ASP 26 HA 0.04 0.19 0.62 -0.75 4.63 4.72 1a6pA1 ASP 26 HB2 0.02 -0.02 0.05 -0.04 2.71 2.73 1a6pA1 ASP 26 HB3 0.03 0.00 0.07 -0.04 2.70 2.76 1a6pA1 ILE 27 H 0.10 0.27 -0.79 -0.55 8.25 7.28 1a6pA1 ILE 27 HA 0.10 0.14 0.93 -0.75 4.18 4.60 1a6pA1 ILE 27 HB 0.20 0.13 0.07 -0.04 1.89 2.26 1a6pA1 ILE 27 HG12 0.23 0.09 -0.05 -0.04 1.49 1.72 1a6pA1 ILE 27 HG13 0.12 -0.16 -0.50 -0.04 1.21 0.64 1a6pA1 ILE 27 HG23 0.25 -0.00 -0.20 -0.04 0.93 0.94 1a6pA1 ILE 27 HD13 0.29 -0.05 0.05 -0.04 0.88 1.13 1a6pA1 ASP 28 H 0.04 0.16 0.11 -0.55 8.40 8.17 1a6pA1 ASP 28 HA -0.03 0.14 0.81 -0.75 4.63 4.80 1a6pA1 ASP 28 HB2 -0.01 0.03 0.05 -0.04 2.71 2.74 1a6pA1 ASP 28 HB3 -0.02 0.03 0.12 -0.04 2.70 2.79 1a6pA1 GLU 29 H 0.02 0.12 0.10 -0.55 8.60 8.30 1a6pA1 GLU 29 HA -0.15 0.30 0.87 -0.75 4.29 4.56 1a6pA1 GLU 29 HB2 -0.10 0.03 -0.15 -0.04 2.09 1.83 1a6pA1 GLU 29 HB3 -0.03 -0.09 -0.01 -0.04 1.99 1.81 1a6pA1 GLU 29 HG2 -0.01 -0.10 -0.46 -0.04 2.34 1.73 1a6pA1 GLU 29 HG3 -0.04 0.27 0.03 -0.04 2.34 2.56 1a6pA1 VAL 30 H 0.18 0.49 0.29 -0.55 8.24 8.64 1a6pA1 VAL 30 HA -0.04 0.15 0.83 -0.75 4.13 4.32 1a6pA1 VAL 30 HB 0.28 -0.05 0.10 -0.04 2.12 2.40 1a6pA1 VAL 30 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 1a6pA1 VAL 30 HG23 0.20 0.00 -0.17 -0.04 0.95 0.94 1a6pA1 ARG 31 H -0.17 0.24 0.14 -0.55 8.46 8.11 1a6pA1 ARG 31 HA 0.07 0.24 1.16 -0.75 4.34 5.06 1a6pA1 ARG 31 HB2 -0.02 -0.01 -0.12 -0.04 1.90 1.70 1a6pA1 ARG 31 HB3 -0.08 -0.01 0.06 -0.04 1.80 1.73 1a6pA1 ARG 31 HG2 0.01 0.02 -0.27 -0.04 1.67 1.38 1a6pA1 ARG 31 HG3 0.02 0.01 -0.00 -0.04 1.67 1.67 1a6pA1 ARG 31 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.08 1a6pA1 ARG 31 HD3 -0.02 -0.01 -0.08 -0.04 3.22 3.08 1a6pA1 TRP 32 H 0.24 0.76 0.37 -0.55 7.97 8.80 1a6pA1 TRP 32 HA -0.02 0.17 0.97 -0.75 4.62 4.99 1a6pA1 TRP 32 HB2 -0.01 -0.02 0.18 -0.04 3.23 3.34 1a6pA1 TRP 32 HB3 -0.02 0.01 -0.01 -0.04 3.23 3.17 1a6pA1 TRP 32 HD1 0.00 0.00 -0.23 -0.04 7.22 6.95 1a6pA1 TRP 32 HE1 -0.02 -0.02 -0.10 -0.04 10.20 10.01 1a6pA1 TRP 32 HE3 -0.03 0.03 0.02 -0.04 7.59 7.57 1a6pA1 TRP 32 HZ2 -0.03 -0.01 -0.11 -0.04 7.44 7.25 1a6pA1 TRP 32 HZ3 -0.03 0.01 -0.05 -0.04 7.13 7.02 1a6pA1 TRP 32 HH2 -0.03 -0.00 -0.34 -0.04 7.19 6.78 1a6pA1 GLU 33 H 0.13 0.30 0.22 -0.55 8.60 8.70 1a6pA1 GLU 33 HA 0.09 0.09 1.01 -0.75 4.29 4.72 1a6pA1 GLU 33 HB2 0.02 -0.05 -0.00 -0.04 2.09 2.01 1a6pA1 GLU 33 HB3 0.03 0.21 -0.07 -0.04 1.99 2.11 1a6pA1 GLU 33 HG2 0.03 0.01 -0.10 -0.04 2.34 2.24 1a6pA1 GLU 33 HG3 0.02 -0.12 -0.47 -0.04 2.34 1.73 1a6pA1 ARG 34 H 0.04 0.70 0.04 -0.55 8.46 8.70 1a6pA1 ARG 34 HA 0.05 0.13 0.78 -0.75 4.34 4.54 1a6pA1 ARG 34 HB2 0.05 0.02 -0.07 -0.04 1.90 1.86 1a6pA1 ARG 34 HB3 0.02 -0.03 0.13 -0.04 1.80 1.88 1a6pA1 ARG 34 HG2 0.01 -0.04 -0.10 -0.04 1.67 1.50 1a6pA1 ARG 34 HG3 0.02 0.04 0.04 -0.04 1.67 1.72 1a6pA1 ARG 34 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.17 1a6pA1 ARG 34 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1a6pA1 GLY 35 H 0.01 0.18 -0.00 -0.55 8.43 8.08 1a6pA1 GLY 35 HA2 0.00 0.06 0.32 -0.51 4.01 3.89 1a6pA1 GLY 35 HA3 0.00 0.02 0.46 -0.51 4.01 3.98 1a6pA1 SER 36 H 0.00 0.12 0.22 -0.55 8.46 8.25 1a6pA1 SER 36 HA -0.00 0.12 0.40 -0.75 4.49 4.26 1a6pA1 SER 36 HB2 -0.00 0.02 0.11 -0.04 3.95 4.03 1a6pA1 SER 36 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.96 1a6pA1 THR 37 H 0.01 0.38 -0.23 -0.55 8.28 7.89 1a6pA1 THR 37 HA 0.00 0.09 0.56 -0.75 4.39 4.29 1a6pA1 THR 37 HB 0.01 0.10 0.13 -0.04 4.32 4.52 1a6pA1 THR 37 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.93 1a6pA1 LEU 38 H 0.01 0.18 0.15 -0.55 8.37 8.16 1a6pA1 LEU 38 HA 0.04 0.12 0.76 -0.75 4.35 4.51 1a6pA1 LEU 38 HB2 0.01 0.03 0.06 -0.04 1.64 1.70 1a6pA1 LEU 38 HB3 0.01 -0.01 0.16 -0.04 1.64 1.76 1a6pA1 LEU 38 HG 0.03 -0.02 -0.31 -0.04 1.64 1.31 1a6pA1 LEU 38 HD13 0.04 0.03 -0.05 -0.04 0.93 0.91 1a6pA1 LEU 38 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 1a6pA1 VAL 39 H 0.09 0.48 0.25 -0.55 8.24 8.51 1a6pA1 VAL 39 HA 0.02 0.12 0.69 -0.75 4.13 4.21 1a6pA1 VAL 39 HB 0.12 0.01 -0.09 -0.04 2.12 2.11 1a6pA1 VAL 39 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 1a6pA1 VAL 39 HG23 0.04 -0.00 -0.19 -0.04 0.95 0.75 1a6pA1 ALA 40 H 0.15 0.42 0.24 -0.55 8.40 8.66 1a6pA1 ALA 40 HA 0.06 0.14 0.62 -0.75 4.34 4.40 1a6pA1 ALA 40 HB3 0.06 0.02 -0.09 -0.04 1.41 1.36 1a6pA1 GLU 41 H 0.10 0.27 0.15 -0.55 8.60 8.57 1a6pA1 GLU 41 HA 0.16 0.26 0.93 -0.75 4.29 4.88 1a6pA1 GLU 41 HB2 0.06 -0.00 -0.13 -0.04 2.09 1.98 1a6pA1 GLU 41 HB3 0.05 -0.01 -0.01 -0.04 1.99 1.97 1a6pA1 GLU 41 HG2 0.02 -0.01 -0.41 -0.04 2.34 1.90 1a6pA1 GLU 41 HG3 0.04 0.09 0.02 -0.04 2.34 2.45 1a6pA1 PHE 42 H 0.22 0.62 0.36 -0.55 8.34 8.97 1a6pA1 PHE 42 HA 0.04 0.16 0.87 -0.75 4.62 4.94 1a6pA1 PHE 42 HB2 0.06 0.03 0.00 -0.04 3.15 3.21 1a6pA1 PHE 42 HB3 0.07 -0.03 0.15 -0.04 3.06 3.21 1a6pA1 PHE 42 HD2 0.05 -0.05 -0.07 -0.04 7.28 7.17 1a6pA1 PHE 42 HE2 0.05 0.03 -0.16 -0.04 7.38 7.26 1a6pA1 PHE 42 HZ 0.04 0.03 -0.04 -0.04 7.32 7.31 1a6pA1 LYS 43 H -0.32 0.26 0.06 -0.55 8.42 7.86 1a6pA1 LYS 43 HA -0.51 0.36 0.86 -0.75 4.32 4.27 1a6pA1 LYS 43 HB2 -0.11 -0.06 -0.23 -0.04 1.87 1.43 1a6pA1 LYS 43 HB3 -0.11 0.01 0.06 -0.04 1.79 1.70 1a6pA1 LYS 43 HG2 -0.12 0.07 -0.08 -0.04 1.46 1.28 1a6pA1 LYS 43 HG3 -0.10 -0.07 -0.03 -0.04 1.46 1.22 1a6pA1 LYS 43 HD2 0.01 -0.08 -0.08 -0.04 1.69 1.49 1a6pA1 LYS 43 HD3 0.01 0.03 -0.10 -0.04 1.68 1.58 1a6pA1 LYS 43 HE2 0.02 -0.08 -0.09 -0.04 2.99 2.81 1a6pA1 LYS 43 HE3 0.12 -0.09 -0.13 -0.04 2.99 2.84 1a6pA1 ARG 44 H -0.58 0.50 0.26 -0.55 8.46 8.08 1a6pA1 ARG 44 HA -0.14 0.07 0.61 -0.75 4.34 4.13 1a6pA1 ARG 44 HB2 0.00 -0.02 0.01 -0.04 1.90 1.86 1a6pA1 ARG 44 HB3 0.06 -0.03 0.11 -0.04 1.80 1.90 1a6pA1 ARG 44 HG2 -0.13 0.10 0.22 -0.04 1.67 1.82 1a6pA1 ARG 44 HG3 -0.12 -0.16 0.31 -0.04 1.67 1.67 1a6pA1 ARG 44 HD2 0.06 0.18 -0.01 -0.04 3.22 3.41 1a6pA1 ARG 44 HD3 0.02 -0.07 0.01 -0.04 3.22 3.14 1a6pA1 LYS 45 H -0.09 0.03 0.07 -0.55 8.42 7.87 1a6pA1 LYS 45 HA -0.02 0.14 0.69 -0.75 4.32 4.38 1a6pA1 LYS 45 HB2 -0.04 -0.05 0.06 -0.04 1.87 1.81 1a6pA1 LYS 45 HB3 -0.02 0.09 0.06 -0.04 1.79 1.88 1a6pA1 LYS 45 HG2 -0.01 0.03 0.00 -0.04 1.46 1.44 1a6pA1 LYS 45 HG3 -0.02 -0.07 0.04 -0.04 1.46 1.37 1a6pA1 LYS 45 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1a6pA1 LYS 45 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1a6pA1 LYS 45 HE2 -0.02 -0.06 0.00 -0.04 2.99 2.87 1a6pA1 LYS 45 HE3 -0.03 0.08 -0.01 -0.04 2.99 2.99 1a6pA1 PRO 48 HA 0.04 0.07 0.41 -0.51 4.44 4.45 1a6pA1 PRO 48 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.21 1a6pA1 PRO 48 HB3 0.04 0.02 0.12 -0.04 2.02 2.17 1a6pA1 PRO 48 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 1a6pA1 PRO 48 HG3 0.02 0.09 0.08 -0.04 2.03 2.18 1a6pA1 PRO 48 HD2 -0.00 0.05 0.18 -0.04 3.68 3.87 1a6pA1 PRO 48 HD3 0.00 0.15 0.28 -0.04 3.65 4.03 1a6pA1 PHE 49 H 0.17 0.10 0.15 -0.55 8.34 8.21 1a6pA1 PHE 49 HA -0.02 0.12 0.63 -0.75 4.62 4.60 1a6pA1 PHE 49 HB2 -0.03 0.04 0.06 -0.04 3.15 3.18 1a6pA1 PHE 49 HB3 -0.02 -0.02 0.08 -0.04 3.06 3.06 1a6pA1 PHE 49 HD2 -0.03 -0.01 -0.19 -0.04 7.28 7.01 1a6pA1 PHE 49 HE2 -0.04 -0.03 -0.10 -0.04 7.38 7.17 1a6pA1 PHE 49 HZ -0.02 -0.00 -0.08 -0.04 7.32 7.18 1a6pA1 LEU 50 H -0.89 0.31 0.05 -0.55 8.37 7.29 1a6pA1 LEU 50 HA -0.16 0.06 0.67 -0.75 4.35 4.17 1a6pA1 LEU 50 HB2 -0.16 0.04 -0.17 -0.04 1.64 1.31 1a6pA1 LEU 50 HB3 -0.11 0.04 -0.13 -0.04 1.64 1.40 1a6pA1 LEU 50 HG 0.04 0.07 -0.24 -0.04 1.64 1.47 1a6pA1 LEU 50 HD13 0.01 -0.05 -0.12 -0.04 0.93 0.72 1a6pA1 LEU 50 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1a6pA1 LYS 51 H -0.18 0.14 0.07 -0.55 8.42 7.90 1a6pA1 LYS 51 HA -0.17 0.08 0.42 -0.75 4.32 3.89 1a6pA1 LYS 51 HB2 -0.01 0.03 0.10 -0.04 1.87 1.94 1a6pA1 LYS 51 HB3 -0.11 -0.05 0.10 -0.04 1.79 1.68 1a6pA1 LYS 51 HG2 0.09 -0.01 -0.25 -0.04 1.46 1.24 1a6pA1 LYS 51 HG3 0.07 0.02 0.04 -0.04 1.46 1.55 1a6pA1 LYS 51 HD2 0.03 0.03 -0.01 -0.04 1.69 1.69 1a6pA1 LYS 51 HD3 0.12 -0.02 -0.05 -0.04 1.68 1.70 1a6pA1 LYS 51 HE2 0.12 -0.04 -0.07 -0.04 2.99 2.96 1a6pA1 LYS 51 HE3 0.07 0.01 -0.02 -0.04 2.99 3.01 1a6pA1 SER 52 H 0.17 0.16 -0.06 -0.55 8.46 8.18 1a6pA1 SER 52 HA 0.00 0.23 0.50 -0.75 4.49 4.47 1a6pA1 SER 52 HB2 0.05 -0.06 0.17 -0.04 3.95 4.07 1a6pA1 SER 52 HB3 0.09 0.19 -0.16 -0.04 3.93 4.00 1a6pA1 GLY 53 H 0.01 0.19 0.14 -0.55 8.43 8.23 1a6pA1 GLY 53 HA2 0.01 0.22 0.52 -0.51 4.01 4.25 1a6pA1 GLY 53 HA3 -0.01 0.04 0.34 -0.51 4.01 3.88 1a6pA1 ALA 54 H -0.01 -0.01 -0.42 -0.55 8.40 7.41 1a6pA1 ALA 54 HA -0.17 0.09 0.50 -0.75 4.34 4.00 1a6pA1 ALA 54 HB3 -0.36 -0.00 0.03 -0.04 1.41 1.03 1a6pA1 PHE 55 H 0.11 0.31 -0.41 -0.55 8.34 7.80 1a6pA1 PHE 55 HA -0.01 0.35 1.07 -0.75 4.62 5.27 1a6pA1 PHE 55 HB2 -0.01 -0.05 0.00 -0.04 3.15 3.05 1a6pA1 PHE 55 HB3 0.01 0.03 0.06 -0.04 3.06 3.12 1a6pA1 PHE 55 HD2 0.01 -0.02 -0.07 -0.04 7.28 7.17 1a6pA1 PHE 55 HE2 0.08 0.03 -0.08 -0.04 7.38 7.36 1a6pA1 PHE 55 HZ 0.11 0.05 -0.08 -0.04 7.32 7.36 1a6pA1 GLU 56 H 0.17 0.49 0.27 -0.55 8.60 8.98 1a6pA1 GLU 56 HA 0.06 0.07 0.46 -0.75 4.29 4.13 1a6pA1 GLU 56 HB2 0.02 0.03 0.02 -0.04 2.09 2.12 1a6pA1 GLU 56 HB3 0.03 0.17 -0.00 -0.04 1.99 2.14 1a6pA1 GLU 56 HG2 0.02 -0.01 -0.22 -0.04 2.34 2.09 1a6pA1 GLU 56 HG3 0.03 -0.08 -0.10 -0.04 2.34 2.14 1a6pA1 ILE 57 H 0.04 0.21 0.12 -0.55 8.25 8.06 1a6pA1 ILE 57 HA 0.04 0.19 0.99 -0.75 4.18 4.65 1a6pA1 ILE 57 HB 0.04 -0.03 0.05 -0.04 1.89 1.92 1a6pA1 ILE 57 HG12 0.03 0.08 -0.12 -0.04 1.49 1.44 1a6pA1 ILE 57 HG13 0.03 0.08 -0.15 -0.04 1.21 1.13 1a6pA1 ILE 57 HG23 0.03 -0.00 0.08 -0.04 0.93 1.00 1a6pA1 ILE 57 HD13 0.04 -0.01 0.01 -0.04 0.88 0.89 1a6pA1 LEU 58 H 0.02 0.71 0.17 -0.55 8.37 8.72 1a6pA1 LEU 58 HA 0.02 0.14 0.52 -0.75 4.35 4.27 1a6pA1 LEU 58 HB2 0.01 -0.14 0.05 -0.04 1.64 1.52 1a6pA1 LEU 58 HB3 0.01 -0.12 0.14 -0.04 1.64 1.63 1a6pA1 LEU 58 HG 0.01 0.14 -0.11 -0.04 1.64 1.65 1a6pA1 LEU 58 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1a6pA1 LEU 58 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 1a6pA1 ALA 59 H 0.01 0.13 0.15 -0.55 8.40 8.15 1a6pA1 ALA 59 HA 0.02 0.17 0.43 -0.75 4.34 4.20 1a6pA1 ALA 59 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1a6pA1 ASN 60 H 0.01 0.03 -0.09 -0.55 8.53 7.94 1a6pA1 ASN 60 HA 0.01 0.16 0.39 -0.75 4.76 4.56 1a6pA1 ASN 60 HB2 0.01 0.05 0.11 -0.04 2.88 3.01 1a6pA1 ASN 60 HB3 0.01 0.02 0.08 -0.04 2.79 2.85 1a6pA1 ASN 60 HD21 0.00 0.01 -0.03 -0.04 7.03 6.98 1a6pA1 ASN 60 HD22 0.00 0.05 -0.01 -0.04 7.74 7.74 1a6pA1 GLY 61 H 0.02 0.34 -0.86 -0.55 8.43 7.38 1a6pA1 GLY 61 HA2 0.02 0.11 0.23 -0.51 4.01 3.86 1a6pA1 GLY 61 HA3 0.02 0.14 0.65 -0.51 4.01 4.30 1a6pA1 ASP 62 H 0.01 -0.09 -0.29 -0.55 8.40 7.49 1a6pA1 ASP 62 HA 0.01 0.12 0.44 -0.75 4.63 4.44 1a6pA1 ASP 62 HB2 0.01 -0.12 -0.02 -0.04 2.71 2.54 1a6pA1 ASP 62 HB3 -0.00 0.10 -0.06 -0.04 2.70 2.70 1a6pA1 LEU 63 H -0.00 0.15 0.15 -0.55 8.37 8.12 1a6pA1 LEU 63 HA 0.04 0.19 0.93 -0.75 4.35 4.75 1a6pA1 LEU 63 HB2 0.02 0.04 0.05 -0.04 1.64 1.71 1a6pA1 LEU 63 HB3 -0.03 -0.03 0.12 -0.04 1.64 1.66 1a6pA1 LEU 63 HG 0.13 0.04 -0.31 -0.04 1.64 1.46 1a6pA1 LEU 63 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 1a6pA1 LEU 63 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1a6pA1 LYS 64 H 0.06 0.76 0.38 -0.55 8.42 9.06 1a6pA1 LYS 64 HA 0.00 0.14 0.91 -0.75 4.32 4.62 1a6pA1 LYS 64 HB2 0.01 -0.05 -0.04 -0.04 1.87 1.74 1a6pA1 LYS 64 HB3 0.03 0.02 0.11 -0.04 1.79 1.90 1a6pA1 LYS 64 HG2 -0.02 0.00 -0.35 -0.04 1.46 1.05 1a6pA1 LYS 64 HG3 -0.01 0.02 -0.04 -0.04 1.46 1.38 1a6pA1 LYS 64 HD2 -0.00 -0.04 -0.08 -0.04 1.69 1.53 1a6pA1 LYS 64 HD3 -0.00 -0.01 -0.12 -0.04 1.68 1.51 1a6pA1 LYS 64 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1a6pA1 LYS 64 HE3 -0.02 0.04 -0.09 -0.04 2.99 2.87 1a6pA1 ILE 65 H -0.02 0.24 0.09 -0.55 8.25 8.00 1a6pA1 ILE 65 HA -0.17 0.24 0.90 -0.75 4.18 4.39 1a6pA1 ILE 65 HB -0.07 -0.02 0.09 -0.04 1.89 1.86 1a6pA1 ILE 65 HG12 0.29 0.02 -0.18 -0.04 1.49 1.58 1a6pA1 ILE 65 HG13 0.00 -0.02 -0.25 -0.04 1.21 0.90 1a6pA1 ILE 65 HG23 -0.26 -0.02 -0.14 -0.04 0.93 0.47 1a6pA1 ILE 65 HD13 -0.12 0.01 -0.06 -0.04 0.88 0.67 1a6pA1 LYS 66 H -0.19 0.75 0.17 -0.55 8.42 8.59 1a6pA1 LYS 66 HA -0.07 0.04 0.39 -0.75 4.32 3.93 1a6pA1 LYS 66 HB2 -0.13 -0.02 0.17 -0.04 1.87 1.85 1a6pA1 LYS 66 HB3 -0.07 -0.03 -0.05 -0.04 1.79 1.61 1a6pA1 LYS 66 HG2 -0.04 -0.06 -0.07 -0.04 1.46 1.25 1a6pA1 LYS 66 HG3 -0.07 0.06 -0.18 -0.04 1.46 1.23 1a6pA1 LYS 66 HD2 -0.06 0.13 0.04 -0.04 1.69 1.76 1a6pA1 LYS 66 HD3 -0.04 -0.08 -0.03 -0.04 1.68 1.49 1a6pA1 LYS 66 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.86 1a6pA1 LYS 66 HE3 -0.02 -0.08 -0.07 -0.04 2.99 2.78 1a6pA1 ASN 67 H -0.14 0.14 -0.05 -0.55 8.53 7.93 1a6pA1 ASN 67 HA -0.05 0.19 0.91 -0.75 4.76 5.05 1a6pA1 ASN 67 HB2 -0.05 0.03 -0.12 -0.04 2.88 2.69 1a6pA1 ASN 67 HB3 -0.07 -0.06 0.10 -0.04 2.79 2.72 1a6pA1 ASN 67 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.93 1a6pA1 ASN 67 HD22 -0.03 0.05 0.05 -0.04 7.74 7.77 1a6pA1 LEU 68 H -0.04 0.19 0.01 -0.55 8.37 7.98 1a6pA1 LEU 68 HA -0.04 -0.00 0.38 -0.75 4.35 3.93 1a6pA1 LEU 68 HB2 -0.02 0.00 0.09 -0.04 1.64 1.67 1a6pA1 LEU 68 HB3 -0.01 0.04 -0.07 -0.04 1.64 1.57 1a6pA1 LEU 68 HG -0.04 0.04 -0.06 -0.04 1.64 1.54 1a6pA1 LEU 68 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 1a6pA1 LEU 68 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 1a6pA1 THR 69 H -0.00 0.14 0.22 -0.55 8.28 8.09 1a6pA1 THR 69 HA -0.00 0.24 0.75 -0.75 4.39 4.62 1a6pA1 THR 69 HB 0.00 -0.08 0.17 -0.04 4.32 4.37 1a6pA1 THR 69 HG23 -0.02 0.08 -0.12 -0.04 1.22 1.12 1a6pA1 ARG 70 H 0.01 0.20 0.14 -0.55 8.46 8.26 1a6pA1 ARG 70 HA 0.02 0.12 0.39 -0.75 4.34 4.12 1a6pA1 ARG 70 HB2 0.01 0.01 0.14 -0.04 1.90 2.02 1a6pA1 ARG 70 HB3 0.02 0.02 0.05 -0.04 1.80 1.85 1a6pA1 ARG 70 HG2 0.02 0.02 0.07 -0.04 1.67 1.74 1a6pA1 ARG 70 HG3 0.01 0.01 0.05 -0.04 1.67 1.71 1a6pA1 ARG 70 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 1a6pA1 ARG 70 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1a6pA1 ASP 71 H 0.03 0.02 -0.23 -0.55 8.40 7.67 1a6pA1 ASP 71 HA 0.04 0.12 0.33 -0.75 4.63 4.37 1a6pA1 ASP 71 HB2 0.04 -0.01 -0.05 -0.04 2.71 2.65 1a6pA1 ASP 71 HB3 0.04 0.06 0.05 -0.04 2.70 2.82 1a6pA1 ASP 72 H 0.06 0.22 -0.48 -0.55 8.40 7.65 1a6pA1 ASP 72 HA 0.20 0.14 0.56 -0.75 4.63 4.77 1a6pA1 ASP 72 HB2 0.06 0.07 0.06 -0.04 2.71 2.85 1a6pA1 ASP 72 HB3 0.13 0.01 0.03 -0.04 2.70 2.83 1a6pA1 SER 73 H 0.08 0.26 -0.24 -0.55 8.46 8.01 1a6pA1 SER 73 HA 0.14 0.12 0.48 -0.75 4.49 4.48 1a6pA1 SER 73 HB2 0.06 -0.00 0.18 -0.04 3.95 4.14 1a6pA1 SER 73 HB3 0.05 -0.12 0.05 -0.04 3.93 3.87 1a6pA1 GLY 74 H 0.12 0.71 0.38 -0.55 8.43 9.09 1a6pA1 GLY 74 HA2 0.03 -0.06 0.33 -0.51 4.01 3.80 1a6pA1 GLY 74 HA3 -0.01 0.23 0.85 -0.51 4.01 4.57 1a6pA1 THR 75 H -0.04 0.14 0.14 -0.55 8.28 7.97 1a6pA1 THR 75 HA 0.09 0.12 0.73 -0.75 4.39 4.57 1a6pA1 THR 75 HB -0.03 0.01 0.10 -0.04 4.32 4.36 1a6pA1 THR 75 HG23 0.02 -0.01 -0.27 -0.04 1.22 0.92 1a6pA1 TYR 76 H 0.24 0.62 0.32 -0.55 8.29 8.92 1a6pA1 TYR 76 HA 0.00 0.16 0.90 -0.75 4.56 4.86 1a6pA1 TYR 76 HB2 0.02 0.07 0.21 -0.04 3.06 3.32 1a6pA1 TYR 76 HB3 0.01 -0.00 -0.01 -0.04 2.98 2.94 1a6pA1 TYR 76 HD2 0.01 0.04 0.01 -0.04 7.15 7.17 1a6pA1 TYR 76 HE2 0.05 0.07 -0.06 -0.04 6.85 6.87 1a6pA1 ASN 77 H 0.05 0.23 0.18 -0.55 8.53 8.44 1a6pA1 ASN 77 HA 0.04 0.27 1.15 -0.75 4.76 5.47 1a6pA1 ASN 77 HB2 0.00 -0.01 0.08 -0.04 2.88 2.91 1a6pA1 ASN 77 HB3 0.01 0.04 -0.06 -0.04 2.79 2.73 1a6pA1 ASN 77 HD21 -0.02 -0.01 -0.12 -0.04 7.03 6.85 1a6pA1 ASN 77 HD22 -0.02 0.02 -0.05 -0.04 7.74 7.64 1a6pA1 VAL 78 H 0.02 0.66 0.35 -0.55 8.24 8.71 1a6pA1 VAL 78 HA 0.03 0.20 0.98 -0.75 4.13 4.58 1a6pA1 VAL 78 HB -0.00 -0.09 -0.09 -0.04 2.12 1.89 1a6pA1 VAL 78 HG13 0.01 0.02 -0.04 -0.04 0.97 0.93 1a6pA1 VAL 78 HG23 0.03 0.05 -0.07 -0.04 0.95 0.92 1a6pA1 THR 79 H 0.00 0.31 0.17 -0.55 8.28 8.22 1a6pA1 THR 79 HA -0.13 0.30 1.00 -0.75 4.39 4.82 1a6pA1 THR 79 HB 0.03 -0.01 0.06 -0.04 4.32 4.35 1a6pA1 THR 79 HG23 -0.40 0.02 0.02 -0.04 1.22 0.82 1a6pA1 VAL 80 H -0.25 0.57 0.28 -0.55 8.24 8.29 1a6pA1 VAL 80 HA -0.05 0.21 0.96 -0.75 4.13 4.49 1a6pA1 VAL 80 HB -0.09 -0.09 0.02 -0.04 2.12 1.92 1a6pA1 VAL 80 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 1a6pA1 VAL 80 HG23 -0.03 0.02 -0.22 -0.04 0.95 0.67 1a6pA1 TYR 81 H 0.13 0.27 0.16 -0.55 8.29 8.29 1a6pA1 TYR 81 HA 0.00 0.22 1.09 -0.75 4.56 5.11 1a6pA1 TYR 81 HB2 0.01 -0.00 0.02 -0.04 3.06 3.05 1a6pA1 TYR 81 HB3 0.00 0.04 -0.17 -0.04 2.98 2.81 1a6pA1 TYR 81 HD2 0.00 0.06 -0.27 -0.04 7.15 6.91 1a6pA1 TYR 81 HE2 -0.01 0.00 -0.07 -0.04 6.85 6.73 1a6pA1 SER 82 H 0.10 0.65 0.25 -0.55 8.46 8.91 1a6pA1 SER 82 HA 0.05 0.15 0.57 -0.75 4.49 4.51 1a6pA1 SER 82 HB2 0.03 -0.04 0.15 -0.04 3.95 4.05 1a6pA1 SER 82 HB3 0.03 0.08 0.11 -0.04 3.93 4.11 1a6pA1 THR 83 H 0.04 0.16 0.17 -0.55 8.28 8.10 1a6pA1 THR 83 HA 0.04 0.14 0.34 -0.75 4.39 4.15 1a6pA1 THR 83 HB 0.02 -0.03 0.11 -0.04 4.32 4.38 1a6pA1 THR 83 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 1a6pA1 ASN 84 H 0.04 -0.04 -0.45 -0.55 8.53 7.53 1a6pA1 ASN 84 HA 0.02 0.25 0.77 -0.75 4.76 5.04 1a6pA1 ASN 84 HB2 0.02 0.05 0.15 -0.04 2.88 3.06 1a6pA1 ASN 84 HB3 0.02 0.01 0.01 -0.04 2.79 2.79 1a6pA1 ASN 84 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.96 1a6pA1 ASN 84 HD22 0.02 0.07 -0.03 -0.04 7.74 7.76 1a6pA1 GLY 85 H 0.05 0.73 -0.24 -0.55 8.43 8.43 1a6pA1 GLY 85 HA2 0.03 0.06 0.24 -0.51 4.01 3.82 1a6pA1 GLY 85 HA3 0.01 0.14 0.55 -0.51 4.01 4.21 1a6pA1 THR 86 H 0.07 -0.05 -0.28 -0.55 8.28 7.47 1a6pA1 THR 86 HA 0.09 0.13 0.44 -0.75 4.39 4.30 1a6pA1 THR 86 HB 0.04 -0.12 0.03 -0.04 4.32 4.23 1a6pA1 THR 86 HG23 0.03 0.04 -0.14 -0.04 1.22 1.11 1a6pA1 ARG 87 H 0.11 0.17 0.17 -0.55 8.46 8.36 1a6pA1 ARG 87 HA -0.29 0.17 0.73 -0.75 4.34 4.19 1a6pA1 ARG 87 HB2 0.13 0.04 0.13 -0.04 1.90 2.16 1a6pA1 ARG 87 HB3 0.01 -0.03 0.23 -0.04 1.80 1.97 1a6pA1 ARG 87 HG2 -0.17 -0.06 -0.22 -0.04 1.67 1.18 1a6pA1 ARG 87 HG3 -0.52 0.06 0.02 -0.04 1.67 1.18 1a6pA1 ARG 87 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.11 1a6pA1 ARG 87 HD3 -0.08 0.00 -0.06 -0.04 3.22 3.04 1a6pA1 ILE 88 H -0.11 0.37 0.34 -0.55 8.25 8.30 1a6pA1 ILE 88 HA -0.04 0.15 0.69 -0.75 4.18 4.23 1a6pA1 ILE 88 HB -0.02 -0.01 0.08 -0.04 1.89 1.90 1a6pA1 ILE 88 HG12 -0.04 0.03 -0.14 -0.04 1.49 1.29 1a6pA1 ILE 88 HG13 -0.05 0.03 -0.22 -0.04 1.21 0.92 1a6pA1 ILE 88 HG23 0.00 0.00 -0.08 -0.04 0.93 0.82 1a6pA1 ILE 88 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.70 1a6pA1 LEU 89 H -0.18 0.34 0.07 -0.55 8.37 8.06 1a6pA1 LEU 89 HA -0.06 0.14 0.63 -0.75 4.35 4.30 1a6pA1 LEU 89 HB2 -0.05 0.12 -0.23 -0.04 1.64 1.45 1a6pA1 LEU 89 HB3 -0.08 -0.10 -0.04 -0.04 1.64 1.39 1a6pA1 LEU 89 HG -0.05 -0.01 -0.27 -0.04 1.64 1.28 1a6pA1 LEU 89 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.84 1a6pA1 LEU 89 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.72 1a6pA1 ASP 90 H -0.05 0.22 0.05 -0.55 8.40 8.08 1a6pA1 ASP 90 HA -0.06 0.36 0.81 -0.75 4.63 4.99 1a6pA1 ASP 90 HB2 -0.08 0.04 -0.14 -0.04 2.71 2.49 1a6pA1 ASP 90 HB3 -0.04 -0.03 0.09 -0.04 2.70 2.68 1a6pA1 LYS 91 H -0.02 0.54 0.30 -0.55 8.42 8.70 1a6pA1 LYS 91 HA -0.01 0.17 0.98 -0.75 4.32 4.71 1a6pA1 LYS 91 HB2 -0.00 -0.02 0.02 -0.04 1.87 1.82 1a6pA1 LYS 91 HB3 0.00 0.06 0.00 -0.04 1.79 1.82 1a6pA1 LYS 91 HG2 -0.02 -0.15 -0.44 -0.04 1.46 0.80 1a6pA1 LYS 91 HG3 -0.01 0.01 -0.08 -0.04 1.46 1.34 1a6pA1 LYS 91 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.69 1a6pA1 LYS 91 HD3 -0.01 0.11 0.14 -0.04 1.68 1.88 1a6pA1 LYS 91 HE2 -0.01 0.00 0.03 -0.04 2.99 2.97 1a6pA1 LYS 91 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1a6pA1 ALA 92 H 0.01 0.18 0.20 -0.55 8.40 8.25 1a6pA1 ALA 92 HA 0.03 0.26 0.95 -0.75 4.34 4.84 1a6pA1 ALA 92 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 1a6pA1 LEU 93 H 0.08 1.02 0.37 -0.55 8.37 9.29 1a6pA1 LEU 93 HA 0.04 0.13 0.97 -0.75 4.35 4.74 1a6pA1 LEU 93 HB2 0.05 0.00 -0.07 -0.04 1.64 1.58 1a6pA1 LEU 93 HB3 0.08 -0.03 0.17 -0.04 1.64 1.81 1a6pA1 LEU 93 HG 0.01 0.02 -0.11 -0.04 1.64 1.52 1a6pA1 LEU 93 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 1a6pA1 LEU 93 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.79 1a6pA1 ASP 94 H 0.04 0.19 0.09 -0.55 8.40 8.18 1a6pA1 ASP 94 HA 0.09 0.08 0.55 -0.75 4.63 4.60 1a6pA1 ASP 94 HB2 0.04 -0.01 0.03 -0.04 2.71 2.72 1a6pA1 ASP 94 HB3 0.03 0.00 0.16 -0.04 2.70 2.85 1a6pA1 LEU 95 H 0.19 0.74 0.40 -0.55 8.37 9.16 1a6pA1 LEU 95 HA 0.04 0.08 0.82 -0.75 4.35 4.54 1a6pA1 LEU 95 HB2 -0.02 -0.03 0.07 -0.04 1.64 1.62 1a6pA1 LEU 95 HB3 0.24 0.16 0.27 -0.04 1.64 2.27 1a6pA1 LEU 95 HG 0.07 -0.09 -0.39 -0.04 1.64 1.18 1a6pA1 LEU 95 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.87 1a6pA1 LEU 95 HD23 -0.03 0.06 -0.06 -0.04 0.89 0.83 1a6pA1 ARG 96 H 0.03 0.22 0.21 -0.55 8.46 8.37 1a6pA1 ARG 96 HA 0.04 0.12 0.83 -0.75 4.34 4.58 1a6pA1 ARG 96 HB2 0.02 0.00 0.03 -0.04 1.90 1.91 1a6pA1 ARG 96 HB3 0.02 -0.00 0.02 -0.04 1.80 1.80 1a6pA1 ARG 96 HG2 0.03 0.02 -0.23 -0.04 1.67 1.46 1a6pA1 ARG 96 HG3 0.03 0.08 -0.15 -0.04 1.67 1.58 1a6pA1 ARG 96 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.14 1a6pA1 ARG 96 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.16 1a6pA1 ILE 97 H 0.03 0.19 0.10 -0.55 8.25 8.02 1a6pA1 ILE 97 HA 0.01 0.18 0.95 -0.75 4.18 4.57 1a6pA1 ILE 97 HB 0.02 -0.04 -0.02 -0.04 1.89 1.82 1a6pA1 ILE 97 HG12 0.02 0.08 -0.21 -0.04 1.49 1.34 1a6pA1 ILE 97 HG13 0.04 -0.08 -0.62 -0.04 1.21 0.51 1a6pA1 ILE 97 HG23 0.01 0.02 -0.27 -0.04 0.93 0.65 1a6pA1 ILE 97 HD13 0.04 -0.01 -0.20 -0.04 0.88 0.67 1a6pA1 LEU 98 H 0.01 0.17 0.08 -0.55 8.37 8.08 1a6pA1 LEU 98 HA 0.01 0.01 0.52 -0.75 4.35 4.13 1a6pA1 LEU 98 HB2 0.00 0.01 0.08 -0.04 1.64 1.69 1a6pA1 LEU 98 HB3 0.00 0.03 0.10 -0.04 1.64 1.73 1a6pA1 LEU 98 HG 0.00 0.03 -0.26 -0.04 1.64 1.37 1a6pA1 LEU 98 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1a6pA1 LEU 98 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 1a6pA1 GLU 99 H 0.00 0.08 0.09 -0.55 8.60 8.23 1a6pA1 GLU 99 HA 0.00 0.24 0.66 -0.75 4.29 4.44 1a6pA1 GLU 99 HB2 0.01 0.07 -0.27 -0.04 2.09 1.86 1a6pA1 GLU 99 HB3 0.01 0.01 0.04 -0.04 1.99 2.00 1a6pA1 GLU 99 HG2 0.00 -0.00 0.03 -0.04 2.34 2.33 1a6pA1 GLU 99 HG3 0.00 0.03 0.01 -0.04 2.34 2.34