============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 2 0.900 -8.494 58.972 -10.239 -99.200 -91.000 PHE 15 1.000 -24.884 48.517 -7.275 -99.200 -91.000 PHE 19 1.000 -29.818 48.055 -3.403 -99.200 -91.000 HIS 21 0.900 -30.353 37.920 0.139 -99.200 -91.000 PHE 30 1.000 -23.388 60.452 1.829 -99.200 -91.000 TYR 33 0.840 -29.468 48.622 1.667 -99.200 -91.000 PHE 70 1.000 -16.386 53.316 1.181 -99.200 -91.000 TYR 82 0.840 -18.099 48.874 3.209 -99.200 -91.000 TYR 95 0.840 -12.458 63.915 1.169 -99.200 -91.000 HIS 104 0.900 -24.208 59.335 12.219 -99.200 -91.000 PHE 106 1.000 -17.375 54.051 6.051 -99.200 -91.000 TYR 112 0.840 -14.206 53.075 10.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a6fA1 ALA 2 HA -0.12 -0.03 0.17 -0.75 4.34 3.60 1a6fA1 ALA 2 HB3 -0.15 -0.03 0.01 -0.04 1.41 1.21 1a6fA1 HIS 3 H 0.06 0.13 0.06 -0.55 8.41 8.12 1a6fA1 HIS 3 HA 0.02 0.15 0.84 -0.75 4.63 4.88 1a6fA1 HIS 3 HB2 0.01 -0.01 0.00 -0.04 3.26 3.22 1a6fA1 HIS 3 HB3 0.01 0.02 0.06 -0.04 3.20 3.24 1a6fA1 HIS 3 HD2 0.00 0.02 -0.03 -0.04 6.97 6.91 1a6fA1 HIS 3 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.64 1a6fA1 LEU 4 H 0.11 0.07 0.08 -0.55 8.37 8.08 1a6fA1 LEU 4 HA 0.04 0.08 0.53 -0.75 4.35 4.25 1a6fA1 LEU 4 HB2 0.06 0.00 0.05 -0.04 1.64 1.71 1a6fA1 LEU 4 HB3 0.04 -0.04 0.02 -0.04 1.64 1.62 1a6fA1 LEU 4 HG -0.00 0.03 -0.05 -0.04 1.64 1.58 1a6fA1 LEU 4 HD13 0.04 0.03 -0.03 -0.04 0.93 0.94 1a6fA1 LEU 4 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.71 1a6fA1 LYS 5 H 0.03 0.14 0.12 -0.55 8.42 8.16 1a6fA1 LYS 5 HA 0.03 0.09 0.46 -0.75 4.32 4.15 1a6fA1 LYS 5 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 1a6fA1 LYS 5 HB3 0.01 -0.13 0.02 -0.04 1.79 1.65 1a6fA1 LYS 5 HG2 0.03 0.11 0.03 -0.04 1.46 1.58 1a6fA1 LYS 5 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 1a6fA1 LYS 5 HD2 0.02 0.05 0.01 -0.04 1.69 1.73 1a6fA1 LYS 5 HD3 0.01 -0.06 0.04 -0.04 1.68 1.63 1a6fA1 LYS 5 HE2 0.02 -0.04 0.06 -0.04 2.99 2.99 1a6fA1 LYS 5 HE3 0.03 0.08 -0.05 -0.04 2.99 3.01 1a6fA1 LYS 6 H 0.01 0.15 0.16 -0.55 8.42 8.18 1a6fA1 LYS 6 HA 0.00 0.11 0.34 -0.75 4.32 4.02 1a6fA1 LYS 6 HB2 0.00 -0.07 0.16 -0.04 1.87 1.92 1a6fA1 LYS 6 HB3 0.00 0.04 0.00 -0.04 1.79 1.79 1a6fA1 LYS 6 HG2 -0.00 0.02 0.05 -0.04 1.46 1.48 1a6fA1 LYS 6 HG3 -0.00 0.03 0.07 -0.04 1.46 1.51 1a6fA1 LYS 6 HD2 0.01 0.01 0.12 -0.04 1.69 1.79 1a6fA1 LYS 6 HD3 0.00 -0.02 0.10 -0.04 1.68 1.73 1a6fA1 LYS 6 HE2 -0.01 0.03 0.02 -0.04 2.99 2.98 1a6fA1 LYS 6 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 1a6fA1 ARG 7 H -0.00 0.06 -0.13 -0.55 8.46 7.84 1a6fA1 ARG 7 HA -0.01 0.07 0.41 -0.75 4.34 4.07 1a6fA1 ARG 7 HB2 -0.01 0.08 0.01 -0.04 1.90 1.94 1a6fA1 ARG 7 HB3 -0.00 -0.01 0.08 -0.04 1.80 1.83 1a6fA1 ARG 7 HG2 0.00 -0.14 0.01 -0.04 1.67 1.50 1a6fA1 ARG 7 HG3 -0.00 0.06 -0.14 -0.04 1.67 1.56 1a6fA1 ARG 7 HD2 0.00 0.06 -0.05 -0.04 3.22 3.18 1a6fA1 ARG 7 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.18 1a6fA1 ASN 8 H -0.01 0.35 -0.70 -0.55 8.53 7.63 1a6fA1 ASN 8 HA -0.03 0.43 0.79 -0.75 4.76 5.20 1a6fA1 ASN 8 HB2 -0.02 0.06 0.04 -0.04 2.88 2.92 1a6fA1 ASN 8 HB3 -0.04 -0.03 0.12 -0.04 2.79 2.79 1a6fA1 ASN 8 HD21 0.00 -0.06 -0.05 -0.04 7.03 6.87 1a6fA1 ASN 8 HD22 -0.01 0.23 -0.00 -0.04 7.74 7.91 1a6fA1 ARG 9 H -0.02 0.49 -0.33 -0.55 8.46 8.04 1a6fA1 ARG 9 HA -0.07 0.12 1.17 -0.75 4.34 4.81 1a6fA1 ARG 9 HB2 -0.01 0.11 0.15 -0.04 1.90 2.11 1a6fA1 ARG 9 HB3 -0.01 -0.02 -0.10 -0.04 1.80 1.63 1a6fA1 ARG 9 HG2 -0.03 0.01 -0.11 -0.04 1.67 1.50 1a6fA1 ARG 9 HG3 -0.02 0.08 -0.40 -0.04 1.67 1.30 1a6fA1 ARG 9 HD2 0.01 -0.07 -0.09 -0.04 3.22 3.02 1a6fA1 ARG 9 HD3 0.01 -0.05 -0.07 -0.04 3.22 3.07 1a6fA1 LEU 10 H -0.10 0.58 0.04 -0.55 8.37 8.34 1a6fA1 LEU 10 HA -0.07 0.02 0.44 -0.75 4.35 3.99 1a6fA1 LEU 10 HB2 -0.28 0.04 -0.25 -0.04 1.64 1.12 1a6fA1 LEU 10 HB3 -0.38 -0.05 -0.16 -0.04 1.64 1.01 1a6fA1 LEU 10 HG -0.17 -0.02 -0.28 -0.04 1.64 1.13 1a6fA1 LEU 10 HD13 -0.39 0.01 -0.22 -0.04 0.93 0.29 1a6fA1 LEU 10 HD23 -0.11 -0.00 -0.11 -0.04 0.89 0.63 1a6fA1 LYS 11 H 0.03 0.14 0.16 -0.55 8.42 8.20 1a6fA1 LYS 11 HA 0.12 0.18 0.71 -0.75 4.32 4.58 1a6fA1 LYS 11 HB2 0.03 0.16 0.10 -0.04 1.87 2.12 1a6fA1 LYS 11 HB3 0.04 -0.19 0.25 -0.04 1.79 1.85 1a6fA1 LYS 11 HG2 0.04 -0.05 -0.06 -0.04 1.46 1.35 1a6fA1 LYS 11 HG3 0.04 0.03 0.02 -0.04 1.46 1.51 1a6fA1 LYS 11 HD2 0.02 -0.00 0.01 -0.04 1.69 1.67 1a6fA1 LYS 11 HD3 0.02 0.05 0.03 -0.04 1.68 1.73 1a6fA1 LYS 11 HE2 0.02 -0.03 0.07 -0.04 2.99 3.00 1a6fA1 LYS 11 HE3 0.02 -0.04 0.02 -0.04 2.99 2.94 1a6fA1 LYS 12 H 0.08 0.09 0.13 -0.55 8.42 8.16 1a6fA1 LYS 12 HA 0.06 0.24 0.55 -0.75 4.32 4.43 1a6fA1 LYS 12 HB2 0.04 0.01 0.12 -0.04 1.87 2.00 1a6fA1 LYS 12 HB3 0.03 -0.05 0.05 -0.04 1.79 1.79 1a6fA1 LYS 12 HG2 0.03 0.01 0.06 -0.04 1.46 1.52 1a6fA1 LYS 12 HG3 0.02 0.05 0.04 -0.04 1.46 1.52 1a6fA1 LYS 12 HD2 0.03 0.01 -0.19 -0.04 1.69 1.49 1a6fA1 LYS 12 HD3 0.01 0.05 -0.01 -0.04 1.68 1.69 1a6fA1 LYS 12 HE2 -0.01 -0.03 0.09 -0.04 2.99 3.00 1a6fA1 LYS 12 HE3 -0.02 0.07 0.01 -0.04 2.99 3.01 1a6fA1 ASN 13 H -0.01 0.20 0.16 -0.55 8.53 8.33 1a6fA1 ASN 13 HA -0.00 0.07 0.25 -0.75 4.76 4.33 1a6fA1 ASN 13 HB2 -0.09 0.06 0.15 -0.04 2.88 2.96 1a6fA1 ASN 13 HB3 -0.00 0.01 0.07 -0.04 2.79 2.83 1a6fA1 ASN 13 HD21 0.03 0.04 -0.04 -0.04 7.03 7.02 1a6fA1 ASN 13 HD22 0.01 0.01 -0.08 -0.04 7.74 7.64 1a6fA1 GLU 14 H 0.06 0.09 -0.22 -0.55 8.60 7.99 1a6fA1 GLU 14 HA 0.06 0.08 0.41 -0.75 4.29 4.08 1a6fA1 GLU 14 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 1a6fA1 GLU 14 HB3 0.04 -0.02 0.08 -0.04 1.99 2.05 1a6fA1 GLU 14 HG2 0.03 0.02 -0.22 -0.04 2.34 2.13 1a6fA1 GLU 14 HG3 0.03 0.01 0.02 -0.04 2.34 2.37 1a6fA1 ASP 15 H 0.09 0.33 -0.07 -0.55 8.40 8.19 1a6fA1 ASP 15 HA -0.01 0.05 0.29 -0.75 4.63 4.21 1a6fA1 ASP 15 HB2 0.04 0.12 -0.06 -0.04 2.71 2.77 1a6fA1 ASP 15 HB3 -0.08 0.01 -0.06 -0.04 2.70 2.52 1a6fA1 PHE 16 H 0.34 0.18 -0.43 -0.55 8.34 7.88 1a6fA1 PHE 16 HA -0.33 0.06 0.36 -0.75 4.62 3.96 1a6fA1 PHE 16 HB2 -0.01 0.11 0.12 -0.04 3.15 3.32 1a6fA1 PHE 16 HB3 -0.14 -0.01 -0.12 -0.04 3.06 2.75 1a6fA1 PHE 16 HD2 -0.11 -0.01 -0.28 -0.04 7.28 6.85 1a6fA1 PHE 16 HE2 -0.01 0.18 -0.27 -0.04 7.38 7.25 1a6fA1 PHE 16 HZ -0.01 -0.02 0.03 -0.04 7.32 7.28 1a6fA1 GLN 17 H 0.19 0.66 0.03 -0.55 8.47 8.80 1a6fA1 GLN 17 HA 0.36 -0.02 0.34 -0.75 4.36 4.29 1a6fA1 GLN 17 HB2 0.11 0.12 0.12 -0.04 2.15 2.46 1a6fA1 GLN 17 HB3 0.12 -0.02 0.01 -0.04 2.02 2.09 1a6fA1 GLN 17 HG2 0.13 0.13 0.03 -0.04 2.40 2.65 1a6fA1 GLN 17 HG3 0.08 -0.03 -0.01 -0.04 2.39 2.39 1a6fA1 GLN 17 HE21 0.06 0.01 -0.03 -0.04 6.97 6.96 1a6fA1 GLN 17 HE22 0.08 -0.03 -0.02 -0.04 7.69 7.68 1a6fA1 LYS 18 H 0.04 0.39 -0.50 -0.55 8.42 7.80 1a6fA1 LYS 18 HA 0.17 0.02 0.39 -0.75 4.32 4.15 1a6fA1 LYS 18 HB2 -0.02 0.20 0.12 -0.04 1.87 2.13 1a6fA1 LYS 18 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 1a6fA1 LYS 18 HG2 0.04 -0.05 -0.01 -0.04 1.46 1.39 1a6fA1 LYS 18 HG3 0.04 0.39 0.04 -0.04 1.46 1.89 1a6fA1 LYS 18 HD2 -0.01 -0.06 -0.09 -0.04 1.69 1.49 1a6fA1 LYS 18 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 1a6fA1 LYS 18 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.90 1a6fA1 LYS 18 HE3 0.01 -0.07 -0.15 -0.04 2.99 2.74 1a6fA1 VAL 19 H -0.13 0.37 -0.15 -0.55 8.24 7.78 1a6fA1 VAL 19 HA -0.03 -0.03 0.24 -0.75 4.13 3.57 1a6fA1 VAL 19 HB -0.49 0.06 0.05 -0.04 2.12 1.69 1a6fA1 VAL 19 HG13 -0.07 -0.00 -0.29 -0.04 0.97 0.58 1a6fA1 VAL 19 HG23 -0.22 0.08 -0.01 -0.04 0.95 0.76 1a6fA1 PHE 20 H -0.32 0.58 -0.10 -0.55 8.34 7.95 1a6fA1 PHE 20 HA -0.63 0.01 0.27 -0.75 4.62 3.52 1a6fA1 PHE 20 HB2 -0.09 0.01 0.09 -0.04 3.15 3.12 1a6fA1 PHE 20 HB3 -0.17 -0.01 -0.09 -0.04 3.06 2.75 1a6fA1 PHE 20 HD2 -0.75 -0.00 -0.16 -0.04 7.28 6.32 1a6fA1 PHE 20 HE2 -0.10 -0.04 -0.12 -0.04 7.38 7.08 1a6fA1 PHE 20 HZ 0.11 -0.04 -0.11 -0.04 7.32 7.24 1a6fA1 LYS 21 H 0.12 0.48 -0.07 -0.55 8.42 8.39 1a6fA1 LYS 21 HA -0.05 0.00 0.43 -0.75 4.32 3.95 1a6fA1 LYS 21 HB2 -0.17 0.06 0.12 -0.04 1.87 1.84 1a6fA1 LYS 21 HB3 -0.41 -0.06 0.04 -0.04 1.79 1.32 1a6fA1 LYS 21 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.36 1a6fA1 LYS 21 HG3 0.08 0.17 0.15 -0.04 1.46 1.82 1a6fA1 LYS 21 HD2 0.11 0.01 -0.04 -0.04 1.69 1.72 1a6fA1 LYS 21 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.60 1a6fA1 LYS 21 HE2 0.08 -0.05 -0.02 -0.04 2.99 2.97 1a6fA1 LYS 21 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.93 1a6fA1 HIS 22 H 0.13 0.48 -0.09 -0.55 8.41 8.39 1a6fA1 HIS 22 HA 0.05 0.27 1.19 -0.75 4.63 5.39 1a6fA1 HIS 22 HB2 0.01 0.00 -0.00 -0.04 3.26 3.23 1a6fA1 HIS 22 HB3 0.02 -0.05 0.10 -0.04 3.20 3.22 1a6fA1 HIS 22 HD2 0.02 -0.00 -0.03 -0.04 6.97 6.91 1a6fA1 HIS 22 HE1 0.02 -0.06 -0.03 -0.04 7.75 7.64 1a6fA1 GLY 23 H 0.14 0.54 0.04 -0.55 8.43 8.61 1a6fA1 GLY 23 HA2 0.06 -0.02 0.52 -0.51 4.01 4.06 1a6fA1 GLY 23 HA3 0.12 -0.07 0.26 -0.51 4.01 3.81 1a6fA1 THR 24 H 0.02 0.67 0.31 -0.55 8.28 8.73 1a6fA1 THR 24 HA -0.02 0.18 0.92 -0.75 4.39 4.72 1a6fA1 THR 24 HB -0.04 0.00 0.18 -0.04 4.32 4.42 1a6fA1 THR 24 HG23 -0.04 -0.01 0.11 -0.04 1.22 1.24 1a6fA1 SER 25 H -0.12 0.21 0.22 -0.55 8.46 8.23 1a6fA1 SER 25 HA -0.27 0.33 0.93 -0.75 4.49 4.72 1a6fA1 SER 25 HB2 -0.32 -0.02 -0.02 -0.04 3.95 3.55 1a6fA1 SER 25 HB3 -0.44 -0.04 -0.07 -0.04 3.93 3.35 1a6fA1 VAL 26 H -0.13 0.51 0.33 -0.55 8.24 8.41 1a6fA1 VAL 26 HA -0.07 0.12 0.64 -0.75 4.13 4.07 1a6fA1 VAL 26 HB -0.08 -0.01 0.12 -0.04 2.12 2.11 1a6fA1 VAL 26 HG13 -0.06 0.02 -0.02 -0.04 0.97 0.87 1a6fA1 VAL 26 HG23 -0.03 -0.01 0.07 -0.04 0.95 0.94 1a6fA1 ALA 27 H -0.04 0.25 0.22 -0.55 8.40 8.29 1a6fA1 ALA 27 HA 0.03 0.19 0.92 -0.75 4.34 4.72 1a6fA1 ALA 27 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1a6fA1 ASN 28 H 0.06 0.57 0.30 -0.55 8.53 8.92 1a6fA1 ASN 28 HA 0.09 0.21 0.86 -0.75 4.76 5.16 1a6fA1 ASN 28 HB2 0.14 0.22 0.13 -0.04 2.88 3.34 1a6fA1 ASN 28 HB3 0.07 -0.53 0.06 -0.04 2.79 2.35 1a6fA1 ASN 28 HD21 0.27 0.14 0.12 -0.04 7.03 7.51 1a6fA1 ASN 28 HD22 0.24 -0.04 -0.02 -0.04 7.74 7.87 1a6fA1 ARG 29 H 0.03 0.18 0.18 -0.55 8.46 8.30 1a6fA1 ARG 29 HA -0.01 0.12 0.40 -0.75 4.34 4.10 1a6fA1 ARG 29 HB2 -0.00 0.02 0.14 -0.04 1.90 2.01 1a6fA1 ARG 29 HB3 -0.03 0.01 0.10 -0.04 1.80 1.83 1a6fA1 ARG 29 HG2 -0.04 -0.00 0.03 -0.04 1.67 1.62 1a6fA1 ARG 29 HG3 -0.02 0.01 0.07 -0.04 1.67 1.70 1a6fA1 ARG 29 HD2 -0.02 0.01 0.03 -0.04 3.22 3.20 1a6fA1 ARG 29 HD3 -0.03 0.01 0.02 -0.04 3.22 3.18 1a6fA1 GLN 30 H -0.05 -0.06 -0.17 -0.55 8.47 7.64 1a6fA1 GLN 30 HA -0.27 0.21 0.62 -0.75 4.36 4.17 1a6fA1 GLN 30 HB2 -0.30 -0.04 0.02 -0.04 2.15 1.79 1a6fA1 GLN 30 HB3 -0.95 -0.01 -0.07 -0.04 2.02 0.95 1a6fA1 GLN 30 HG2 -0.19 0.02 -0.01 -0.04 2.40 2.19 1a6fA1 GLN 30 HG3 -0.18 0.19 -0.21 -0.04 2.39 2.15 1a6fA1 GLN 30 HE21 -0.00 0.02 0.04 -0.04 6.97 6.99 1a6fA1 GLN 30 HE22 0.02 0.02 0.03 -0.04 7.69 7.72 1a6fA1 PHE 31 H 0.07 0.01 -0.00 -0.55 8.34 7.87 1a6fA1 PHE 31 HA 0.04 0.23 1.09 -0.75 4.62 5.23 1a6fA1 PHE 31 HB2 -0.01 -0.05 -0.12 -0.04 3.15 2.93 1a6fA1 PHE 31 HB3 0.04 0.08 -0.04 -0.04 3.06 3.10 1a6fA1 PHE 31 HD2 0.01 0.01 -0.10 -0.04 7.28 7.16 1a6fA1 PHE 31 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 1a6fA1 PHE 31 HZ -0.01 0.00 -0.05 -0.04 7.32 7.22 1a6fA1 VAL 32 H 0.26 0.64 0.33 -0.55 8.24 8.92 1a6fA1 VAL 32 HA 0.10 0.21 1.13 -0.75 4.13 4.81 1a6fA1 VAL 32 HB 0.23 -0.10 0.20 -0.04 2.12 2.41 1a6fA1 VAL 32 HG13 0.10 0.03 -0.06 -0.04 0.97 0.99 1a6fA1 VAL 32 HG23 0.11 -0.01 -0.10 -0.04 0.95 0.90 1a6fA1 LEU 33 H 0.05 0.43 0.20 -0.55 8.37 8.51 1a6fA1 LEU 33 HA 0.17 0.30 1.15 -0.75 4.35 5.21 1a6fA1 LEU 33 HB2 0.06 -0.08 0.01 -0.04 1.64 1.59 1a6fA1 LEU 33 HB3 0.05 -0.04 0.17 -0.04 1.64 1.77 1a6fA1 LEU 33 HG 0.17 0.04 -0.32 -0.04 1.64 1.49 1a6fA1 LEU 33 HD13 0.50 0.04 -0.09 -0.04 0.93 1.35 1a6fA1 LEU 33 HD23 0.24 -0.01 -0.16 -0.04 0.89 0.92 1a6fA1 TYR 34 H 0.28 0.64 0.33 -0.55 8.29 8.99 1a6fA1 TYR 34 HA 0.03 0.45 0.98 -0.75 4.56 5.26 1a6fA1 TYR 34 HB2 0.01 -0.11 0.13 -0.04 3.06 3.04 1a6fA1 TYR 34 HB3 -0.07 -0.04 -0.13 -0.04 2.98 2.70 1a6fA1 TYR 34 HD2 0.14 0.03 -0.25 -0.04 7.15 7.03 1a6fA1 TYR 34 HE2 0.16 0.13 -0.10 -0.04 6.85 7.00 1a6fA1 THR 35 H -0.01 0.58 0.26 -0.55 8.28 8.56 1a6fA1 THR 35 HA -0.21 0.35 1.23 -0.75 4.39 5.01 1a6fA1 THR 35 HB -0.43 0.01 0.03 -0.04 4.32 3.89 1a6fA1 THR 35 HG23 -0.18 -0.02 -0.21 -0.04 1.22 0.77 1a6fA1 LEU 36 H -0.14 0.31 0.11 -0.55 8.37 8.10 1a6fA1 LEU 36 HA -0.02 0.11 0.72 -0.75 4.35 4.41 1a6fA1 LEU 36 HB2 -0.08 -0.02 0.10 -0.04 1.64 1.60 1a6fA1 LEU 36 HB3 -0.08 -0.35 0.20 -0.04 1.64 1.37 1a6fA1 LEU 36 HG 0.02 0.03 -0.10 -0.04 1.64 1.55 1a6fA1 LEU 36 HD13 -0.04 -0.00 -0.12 -0.04 0.93 0.72 1a6fA1 LEU 36 HD23 0.00 0.06 -0.08 -0.04 0.89 0.82 1a6fA1 ASP 37 H -0.07 0.12 -0.01 -0.55 8.40 7.89 1a6fA1 ASP 37 HA -0.08 -0.00 0.40 -0.75 4.63 4.19 1a6fA1 ASP 37 HB2 -0.05 0.38 -0.28 -0.04 2.71 2.72 1a6fA1 ASP 37 HB3 -0.04 -0.04 -0.10 -0.04 2.70 2.48 1a6fA1 GLN 38 H -0.05 0.36 0.06 -0.55 8.47 8.29 1a6fA1 GLN 38 HA -0.04 0.20 0.82 -0.75 4.36 4.59 1a6fA1 GLN 38 HB2 -0.03 0.10 0.11 -0.04 2.15 2.28 1a6fA1 GLN 38 HB3 -0.03 -0.03 0.01 -0.04 2.02 1.93 1a6fA1 GLN 38 HG2 -0.06 -0.24 -0.46 -0.04 2.40 1.60 1a6fA1 GLN 38 HG3 -0.05 0.05 -0.13 -0.04 2.39 2.22 1a6fA1 GLN 38 HE21 -0.05 0.00 -0.05 -0.04 6.97 6.83 1a6fA1 GLN 38 HE22 -0.07 -0.05 -0.08 -0.04 7.69 7.45 1a6fA1 PRO 39 HA -0.02 0.18 0.53 -0.51 4.44 4.63 1a6fA1 PRO 39 HB2 -0.01 0.04 0.05 -0.04 2.28 2.32 1a6fA1 PRO 39 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 1a6fA1 PRO 39 HG2 -0.02 0.03 0.00 -0.04 2.03 2.00 1a6fA1 PRO 39 HG3 -0.02 0.06 0.03 -0.04 2.03 2.06 1a6fA1 PRO 39 HD2 -0.03 0.07 0.18 -0.04 3.68 3.86 1a6fA1 PRO 39 HD3 -0.03 0.20 0.00 -0.04 3.65 3.79 1a6fA1 GLU 40 H -0.02 0.04 -0.31 -0.55 8.60 7.77 1a6fA1 GLU 40 HA -0.01 0.14 0.47 -0.75 4.29 4.13 1a6fA1 GLU 40 HB2 -0.01 -0.00 0.09 -0.04 2.09 2.13 1a6fA1 GLU 40 HB3 -0.01 0.00 0.04 -0.04 1.99 1.98 1a6fA1 GLU 40 HG2 -0.02 0.02 0.02 -0.04 2.34 2.31 1a6fA1 GLU 40 HG3 -0.02 -0.10 -0.06 -0.04 2.34 2.12 1a6fA1 ASN 41 H -0.02 0.39 -0.54 -0.55 8.53 7.82 1a6fA1 ASN 41 HA -0.01 0.06 0.83 -0.75 4.76 4.89 1a6fA1 ASN 41 HB2 -0.02 0.03 0.07 -0.04 2.88 2.92 1a6fA1 ASN 41 HB3 -0.01 0.18 -0.09 -0.04 2.79 2.83 1a6fA1 ASN 41 HD21 -0.03 -0.09 -0.08 -0.04 7.03 6.79 1a6fA1 ASN 41 HD22 -0.02 0.14 -0.12 -0.04 7.74 7.70 1a6fA1 ASP 42 H -0.01 0.11 0.11 -0.55 8.40 8.07 1a6fA1 ASP 42 HA -0.00 0.21 0.71 -0.75 4.63 4.80 1a6fA1 ASP 42 HB2 -0.00 -0.03 0.04 -0.04 2.71 2.67 1a6fA1 ASP 42 HB3 -0.00 0.00 0.11 -0.04 2.70 2.77 1a6fA1 GLU 43 H -0.00 0.13 -0.05 -0.55 8.60 8.13 1a6fA1 GLU 43 HA 0.01 0.19 0.76 -0.75 4.29 4.49 1a6fA1 GLU 43 HB2 -0.00 -0.12 -0.07 -0.04 2.09 1.86 1a6fA1 GLU 43 HB3 -0.00 0.13 -0.11 -0.04 1.99 1.97 1a6fA1 GLU 43 HG2 0.01 0.11 0.11 -0.04 2.34 2.53 1a6fA1 GLU 43 HG3 0.00 -0.05 -0.17 -0.04 2.34 2.08 1a6fA1 LEU 44 H 0.02 0.13 0.09 -0.55 8.37 8.06 1a6fA1 LEU 44 HA 0.05 0.24 0.31 -0.75 4.35 4.19 1a6fA1 LEU 44 HB2 0.23 0.02 0.13 -0.04 1.64 1.98 1a6fA1 LEU 44 HB3 0.07 0.08 0.08 -0.04 1.64 1.83 1a6fA1 LEU 44 HG -0.07 -0.04 -0.24 -0.04 1.64 1.24 1a6fA1 LEU 44 HD13 0.00 0.04 -0.08 -0.04 0.93 0.85 1a6fA1 LEU 44 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.76 1a6fA1 ARG 45 H 0.07 0.50 0.31 -0.55 8.46 8.79 1a6fA1 ARG 45 HA -0.07 0.33 0.62 -0.75 4.34 4.46 1a6fA1 ARG 45 HB2 -0.07 -0.14 0.02 -0.04 1.90 1.67 1a6fA1 ARG 45 HB3 -0.07 -0.08 -0.24 -0.04 1.80 1.36 1a6fA1 ARG 45 HG2 -0.02 0.23 -0.85 -0.04 1.67 0.98 1a6fA1 ARG 45 HG3 -0.03 -0.03 -0.17 -0.04 1.67 1.39 1a6fA1 ARG 45 HD2 -0.04 -0.00 -0.24 -0.04 3.22 2.90 1a6fA1 ARG 45 HD3 -0.03 0.10 -0.07 -0.04 3.22 3.18 1a6fA1 VAL 46 H -0.16 0.52 0.32 -0.55 8.24 8.36 1a6fA1 VAL 46 HA -0.26 0.21 1.07 -0.75 4.13 4.39 1a6fA1 VAL 46 HB -0.32 0.01 0.12 -0.04 2.12 1.88 1a6fA1 VAL 46 HG13 -0.50 -0.02 -0.19 -0.04 0.97 0.22 1a6fA1 VAL 46 HG23 -1.09 0.02 -0.18 -0.04 0.95 -0.34 1a6fA1 GLY 47 H -0.19 0.67 0.33 -0.55 8.43 8.70 1a6fA1 GLY 47 HA2 -0.08 0.24 0.98 -0.51 4.01 4.64 1a6fA1 GLY 47 HA3 -0.48 0.01 0.39 -0.51 4.01 3.42 1a6fA1 LEU 48 H 0.19 0.25 0.17 -0.55 8.37 8.43 1a6fA1 LEU 48 HA 0.12 0.30 1.25 -0.75 4.35 5.27 1a6fA1 LEU 48 HB2 0.08 -0.00 0.06 -0.04 1.64 1.75 1a6fA1 LEU 48 HB3 0.10 -0.05 -0.07 -0.04 1.64 1.59 1a6fA1 LEU 48 HG 0.08 0.04 -0.01 -0.04 1.64 1.71 1a6fA1 LEU 48 HD13 -0.02 0.06 -0.44 -0.04 0.93 0.49 1a6fA1 LEU 48 HD23 0.07 -0.02 0.01 -0.04 0.89 0.91 1a6fA1 SER 49 H 0.19 0.82 0.32 -0.55 8.46 9.24 1a6fA1 SER 49 HA 0.13 0.14 0.87 -0.75 4.49 4.88 1a6fA1 SER 49 HB2 0.35 0.01 -0.11 -0.04 3.95 4.16 1a6fA1 SER 49 HB3 0.24 -0.05 0.20 -0.04 3.93 4.27 1a6fA1 VAL 50 H 0.08 0.24 0.04 -0.55 8.24 8.06 1a6fA1 VAL 50 HA 0.11 0.11 1.13 -0.75 4.13 4.73 1a6fA1 VAL 50 HB 0.07 -0.03 0.02 -0.04 2.12 2.14 1a6fA1 VAL 50 HG13 0.11 0.04 -0.12 -0.04 0.97 0.96 1a6fA1 VAL 50 HG23 0.05 -0.00 0.07 -0.04 0.95 1.03 1a6fA1 SER 51 H 0.07 0.52 0.16 -0.55 8.46 8.67 1a6fA1 SER 51 HA 0.04 0.07 0.33 -0.75 4.49 4.18 1a6fA1 SER 51 HB2 0.03 0.38 0.23 -0.04 3.95 4.54 1a6fA1 SER 51 HB3 0.02 -0.09 -0.08 -0.04 3.93 3.74 1a6fA1 LYS 52 H 0.03 0.09 -0.38 -0.55 8.42 7.60 1a6fA1 LYS 52 HA 0.02 -0.02 0.30 -0.75 4.32 3.86 1a6fA1 LYS 52 HB2 0.01 0.11 -0.09 -0.04 1.87 1.87 1a6fA1 LYS 52 HB3 0.01 0.13 0.22 -0.04 1.79 2.11 1a6fA1 LYS 52 HG2 0.00 -0.05 0.17 -0.04 1.46 1.55 1a6fA1 LYS 52 HG3 0.01 -0.03 0.11 -0.04 1.46 1.51 1a6fA1 LYS 52 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.68 1a6fA1 LYS 52 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1a6fA1 LYS 52 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.96 1a6fA1 LYS 52 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.96 1a6fA1 LYS 53 H 0.01 0.08 -0.95 -0.55 8.42 7.01 1a6fA1 LYS 53 HA 0.00 0.15 0.55 -0.75 4.32 4.27 1a6fA1 LYS 53 HB2 0.00 -0.06 0.03 -0.04 1.87 1.80 1a6fA1 LYS 53 HB3 0.00 0.03 0.16 -0.04 1.79 1.94 1a6fA1 LYS 53 HG2 0.00 0.18 -0.08 -0.04 1.46 1.52 1a6fA1 LYS 53 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 1a6fA1 LYS 53 HD2 -0.00 0.03 0.00 -0.04 1.69 1.68 1a6fA1 LYS 53 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 1a6fA1 LYS 53 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 1a6fA1 LYS 53 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 1a6fA1 ILE 54 H 0.01 0.06 -1.08 -0.55 8.25 6.69 1a6fA1 ILE 54 HA 0.01 0.21 0.59 -0.75 4.18 4.23 1a6fA1 ILE 54 HB 0.02 -0.04 -0.16 -0.04 1.89 1.67 1a6fA1 ILE 54 HG12 0.00 0.16 -0.09 -0.04 1.49 1.52 1a6fA1 ILE 54 HG13 0.01 -0.19 -0.45 -0.04 1.21 0.54 1a6fA1 ILE 54 HG23 0.01 0.01 0.05 -0.04 0.93 0.96 1a6fA1 ILE 54 HD13 0.01 0.01 -0.15 -0.04 0.88 0.71 1a6fA1 GLY 55 H 0.01 0.25 -0.12 -0.55 8.43 8.02 1a6fA1 GLY 55 HA2 0.01 0.10 0.37 -0.51 4.01 3.98 1a6fA1 GLY 55 HA3 0.01 0.04 0.18 -0.51 4.01 3.73 1a6fA1 ASN 56 H 0.01 0.31 0.29 -0.55 8.53 8.59 1a6fA1 ASN 56 HA 0.01 0.04 0.61 -0.75 4.76 4.67 1a6fA1 ASN 56 HB2 0.01 0.13 0.28 -0.04 2.88 3.26 1a6fA1 ASN 56 HB3 0.01 -0.18 0.14 -0.04 2.79 2.72 1a6fA1 ASN 56 HD21 0.01 0.05 0.02 -0.04 7.03 7.06 1a6fA1 ASN 56 HD22 0.01 -0.04 0.06 -0.04 7.74 7.73 1a6fA1 ALA 57 H 0.01 0.24 0.31 -0.55 8.40 8.42 1a6fA1 ALA 57 HA 0.02 0.09 0.41 -0.75 4.34 4.11 1a6fA1 ALA 57 HB3 0.01 0.03 0.14 -0.04 1.41 1.56 1a6fA1 VAL 58 H 0.02 0.09 -0.23 -0.55 8.24 7.56 1a6fA1 VAL 58 HA 0.02 0.08 0.36 -0.75 4.13 3.83 1a6fA1 VAL 58 HB 0.02 0.03 0.09 -0.04 2.12 2.21 1a6fA1 VAL 58 HG13 0.02 0.00 0.00 -0.04 0.97 0.95 1a6fA1 VAL 58 HG23 0.02 0.03 -0.04 -0.04 0.95 0.91 1a6fA1 MET 59 H 0.02 0.23 -0.20 -0.55 8.47 7.97 1a6fA1 MET 59 HA 0.03 0.11 0.53 -0.75 4.52 4.44 1a6fA1 MET 59 HB2 0.02 0.18 0.18 -0.04 2.15 2.49 1a6fA1 MET 59 HB3 0.02 0.01 0.06 -0.04 2.03 2.09 1a6fA1 MET 59 HG2 0.02 -0.08 0.02 -0.04 2.63 2.54 1a6fA1 MET 59 HG3 0.01 -0.01 0.09 -0.04 2.56 2.61 1a6fA1 MET 59 HE3 0.02 -0.01 0.05 -0.04 2.10 2.12 1a6fA1 ARG 60 H 0.03 0.39 -0.25 -0.55 8.46 8.07 1a6fA1 ARG 60 HA 0.05 0.03 0.46 -0.75 4.34 4.13 1a6fA1 ARG 60 HB2 0.03 0.11 0.13 -0.04 1.90 2.13 1a6fA1 ARG 60 HB3 0.04 -0.02 -0.02 -0.04 1.80 1.76 1a6fA1 ARG 60 HG2 0.04 -0.10 -0.12 -0.04 1.67 1.45 1a6fA1 ARG 60 HG3 0.03 0.08 -0.20 -0.04 1.67 1.54 1a6fA1 ARG 60 HD2 0.02 -0.23 -0.30 -0.04 3.22 2.67 1a6fA1 ARG 60 HD3 0.02 0.10 -0.37 -0.04 3.22 2.93 1a6fA1 ASN 61 H 0.04 0.84 0.10 -0.55 8.53 8.96 1a6fA1 ASN 61 HA 0.05 0.02 0.41 -0.75 4.76 4.48 1a6fA1 ASN 61 HB2 0.03 -0.02 0.08 -0.04 2.88 2.94 1a6fA1 ASN 61 HB3 0.03 0.06 0.14 -0.04 2.79 2.98 1a6fA1 ASN 61 HD21 0.03 0.01 -0.05 -0.04 7.03 6.98 1a6fA1 ASN 61 HD22 0.03 -0.04 -0.03 -0.04 7.74 7.67 1a6fA1 ARG 62 H 0.05 0.46 -0.31 -0.55 8.46 8.10 1a6fA1 ARG 62 HA 0.06 -0.01 0.32 -0.75 4.34 3.96 1a6fA1 ARG 62 HB2 0.04 0.12 0.19 -0.04 1.90 2.21 1a6fA1 ARG 62 HB3 0.05 0.11 0.20 -0.04 1.80 2.11 1a6fA1 ARG 62 HG2 0.07 -0.01 -0.24 -0.04 1.67 1.44 1a6fA1 ARG 62 HG3 0.05 -0.07 0.02 -0.04 1.67 1.63 1a6fA1 ARG 62 HD2 0.04 -0.05 -0.00 -0.04 3.22 3.17 1a6fA1 ARG 62 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 1a6fA1 ILE 63 H 0.07 0.57 -0.13 -0.55 8.25 8.21 1a6fA1 ILE 63 HA 0.11 0.00 0.34 -0.75 4.18 3.88 1a6fA1 ILE 63 HB 0.08 0.12 0.10 -0.04 1.89 2.15 1a6fA1 ILE 63 HG12 0.15 -0.05 -0.12 -0.04 1.49 1.42 1a6fA1 ILE 63 HG13 0.23 -0.05 -0.13 -0.04 1.21 1.22 1a6fA1 ILE 63 HG23 0.09 -0.01 0.08 -0.04 0.93 1.05 1a6fA1 ILE 63 HD13 0.19 0.03 -0.06 -0.04 0.88 1.00 1a6fA1 LYS 64 H 0.08 0.49 -0.39 -0.55 8.42 8.04 1a6fA1 LYS 64 HA 0.10 -0.01 0.35 -0.75 4.32 4.00 1a6fA1 LYS 64 HB2 0.07 0.15 0.19 -0.04 1.87 2.24 1a6fA1 LYS 64 HB3 0.07 -0.05 0.02 -0.04 1.79 1.79 1a6fA1 LYS 64 HG2 0.09 -0.09 -0.05 -0.04 1.46 1.37 1a6fA1 LYS 64 HG3 0.08 0.29 0.01 -0.04 1.46 1.80 1a6fA1 LYS 64 HD2 0.06 0.00 -0.02 -0.04 1.69 1.69 1a6fA1 LYS 64 HD3 0.06 -0.06 -0.07 -0.04 1.68 1.57 1a6fA1 LYS 64 HE2 0.05 -0.04 -0.20 -0.04 2.99 2.75 1a6fA1 LYS 64 HE3 0.05 0.04 0.03 -0.04 2.99 3.07 1a6fA1 ARG 65 H 0.08 0.63 -0.02 -0.55 8.46 8.60 1a6fA1 ARG 65 HA 0.09 -0.02 0.36 -0.75 4.34 4.01 1a6fA1 ARG 65 HB2 0.07 0.21 0.23 -0.04 1.90 2.37 1a6fA1 ARG 65 HB3 0.08 -0.04 -0.03 -0.04 1.80 1.76 1a6fA1 ARG 65 HG2 0.09 -0.05 0.06 -0.04 1.67 1.73 1a6fA1 ARG 65 HG3 0.07 0.03 0.03 -0.04 1.67 1.76 1a6fA1 ARG 65 HD2 0.10 -0.01 -0.00 -0.04 3.22 3.26 1a6fA1 ARG 65 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.22 1a6fA1 LEU 66 H 0.11 0.50 -0.22 -0.55 8.37 8.21 1a6fA1 LEU 66 HA 0.24 0.00 0.38 -0.75 4.35 4.22 1a6fA1 LEU 66 HB2 0.13 0.17 0.03 -0.04 1.64 1.93 1a6fA1 LEU 66 HB3 0.13 -0.09 -0.08 -0.04 1.64 1.56 1a6fA1 LEU 66 HG 0.12 0.18 -0.07 -0.04 1.64 1.82 1a6fA1 LEU 66 HD13 0.10 -0.00 -0.22 -0.04 0.93 0.77 1a6fA1 LEU 66 HD23 0.22 -0.05 -0.02 -0.04 0.89 1.01 1a6fA1 ILE 67 H 0.10 0.49 -0.24 -0.55 8.25 8.05 1a6fA1 ILE 67 HA 0.00 0.03 0.53 -0.75 4.18 3.99 1a6fA1 ILE 67 HB 0.07 0.08 0.10 -0.04 1.89 2.11 1a6fA1 ILE 67 HG12 -0.16 -0.08 -0.05 -0.04 1.49 1.16 1a6fA1 ILE 67 HG13 0.10 0.37 0.10 -0.04 1.21 1.73 1a6fA1 ILE 67 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1a6fA1 ILE 67 HD13 0.14 -0.04 -0.11 -0.04 0.88 0.83 1a6fA1 ARG 68 H 0.11 0.73 0.02 -0.55 8.46 8.77 1a6fA1 ARG 68 HA 0.11 0.03 0.32 -0.75 4.34 4.05 1a6fA1 ARG 68 HB2 0.09 0.09 0.16 -0.04 1.90 2.20 1a6fA1 ARG 68 HB3 0.08 -0.05 0.01 -0.04 1.80 1.81 1a6fA1 ARG 68 HG2 0.02 0.00 0.00 -0.04 1.67 1.65 1a6fA1 ARG 68 HG3 0.04 0.01 -0.01 -0.04 1.67 1.67 1a6fA1 ARG 68 HD2 0.06 -0.03 -0.02 -0.04 3.22 3.19 1a6fA1 ARG 68 HD3 0.03 0.02 -0.05 -0.04 3.22 3.18 1a6fA1 GLN 69 H 0.14 0.75 -0.07 -0.55 8.47 8.74 1a6fA1 GLN 69 HA 0.08 0.05 0.38 -0.75 4.36 4.12 1a6fA1 GLN 69 HB2 0.06 0.09 0.15 -0.04 2.15 2.41 1a6fA1 GLN 69 HB3 0.20 -0.01 0.09 -0.04 2.02 2.27 1a6fA1 GLN 69 HG2 -0.03 -0.03 0.06 -0.04 2.40 2.36 1a6fA1 GLN 69 HG3 -0.08 0.07 0.05 -0.04 2.39 2.39 1a6fA1 GLN 69 HE21 -1.24 -0.07 -0.05 -0.04 6.97 5.57 1a6fA1 GLN 69 HE22 -0.31 0.00 -0.09 -0.04 7.69 7.25 1a6fA1 ALA 70 H 0.21 0.42 -0.43 -0.55 8.40 8.05 1a6fA1 ALA 70 HA 0.23 -0.04 0.33 -0.75 4.34 4.10 1a6fA1 ALA 70 HB3 -0.12 0.02 0.10 -0.04 1.41 1.37 1a6fA1 PHE 71 H 0.25 0.55 -0.32 -0.55 8.34 8.27 1a6fA1 PHE 71 HA 0.04 0.01 0.42 -0.75 4.62 4.33 1a6fA1 PHE 71 HB2 -0.01 0.16 0.15 -0.04 3.15 3.41 1a6fA1 PHE 71 HB3 -0.04 -0.02 -0.08 -0.04 3.06 2.88 1a6fA1 PHE 71 HD2 -0.14 0.06 -0.10 -0.04 7.28 7.06 1a6fA1 PHE 71 HE2 -0.60 -0.00 -0.12 -0.04 7.38 6.62 1a6fA1 PHE 71 HZ -0.19 -0.00 -0.11 -0.04 7.32 6.97 1a6fA1 LEU 72 H 0.16 0.52 -0.05 -0.55 8.37 8.46 1a6fA1 LEU 72 HA 0.08 -0.02 0.39 -0.75 4.35 4.04 1a6fA1 LEU 72 HB2 0.07 0.09 0.17 -0.04 1.64 1.92 1a6fA1 LEU 72 HB3 0.04 0.01 -0.11 -0.04 1.64 1.54 1a6fA1 LEU 72 HG 0.06 -0.08 -0.07 -0.04 1.64 1.51 1a6fA1 LEU 72 HD13 0.00 0.04 -0.58 -0.04 0.93 0.35 1a6fA1 LEU 72 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.85 1a6fA1 GLU 73 H 0.10 0.45 -0.30 -0.55 8.60 8.31 1a6fA1 GLU 73 HA 0.05 0.00 0.37 -0.75 4.29 3.96 1a6fA1 GLU 73 HB2 0.15 0.15 0.12 -0.04 2.09 2.47 1a6fA1 GLU 73 HB3 0.08 -0.03 -0.04 -0.04 1.99 1.96 1a6fA1 GLU 73 HG2 0.16 -0.07 0.00 -0.04 2.34 2.40 1a6fA1 GLU 73 HG3 0.06 -0.02 0.05 -0.04 2.34 2.39 1a6fA1 GLU 74 H 0.02 0.33 -0.51 -0.55 8.60 7.89 1a6fA1 GLU 74 HA 0.01 0.15 1.00 -0.75 4.29 4.70 1a6fA1 GLU 74 HB2 -0.20 0.06 0.05 -0.04 2.09 1.95 1a6fA1 GLU 74 HB3 -0.11 -0.09 0.03 -0.04 1.99 1.79 1a6fA1 GLU 74 HG2 0.02 0.13 -0.10 -0.04 2.34 2.36 1a6fA1 GLU 74 HG3 0.12 -0.06 -0.08 -0.04 2.34 2.27 1a6fA1 LYS 75 H 0.04 0.50 0.05 -0.55 8.42 8.46 1a6fA1 LYS 75 HA 0.02 -0.00 0.25 -0.75 4.32 3.83 1a6fA1 LYS 75 HB2 0.06 -0.00 0.08 -0.04 1.87 1.96 1a6fA1 LYS 75 HB3 0.03 0.03 0.07 -0.04 1.79 1.88 1a6fA1 LYS 75 HG2 0.02 0.02 -0.09 -0.04 1.46 1.36 1a6fA1 LYS 75 HG3 0.02 -0.01 0.07 -0.04 1.46 1.50 1a6fA1 LYS 75 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 1a6fA1 LYS 75 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 1a6fA1 LYS 75 HE2 0.02 0.09 0.02 -0.04 2.99 3.09 1a6fA1 LYS 75 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1a6fA1 GLU 76 H 0.01 0.07 -0.63 -0.55 8.60 7.51 1a6fA1 GLU 76 HA 0.01 0.12 0.55 -0.75 4.29 4.22 1a6fA1 GLU 76 HB2 0.01 0.01 0.00 -0.04 2.09 2.07 1a6fA1 GLU 76 HB3 0.01 -0.02 0.01 -0.04 1.99 1.94 1a6fA1 GLU 76 HG2 0.01 0.02 -0.04 -0.04 2.34 2.28 1a6fA1 GLU 76 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.28 1a6fA1 ARG 77 H 0.02 0.31 0.09 -0.55 8.46 8.32 1a6fA1 ARG 77 HA 0.04 0.11 0.77 -0.75 4.34 4.51 1a6fA1 ARG 77 HB2 0.13 0.06 0.08 -0.04 1.90 2.13 1a6fA1 ARG 77 HB3 0.09 -0.08 0.13 -0.04 1.80 1.90 1a6fA1 ARG 77 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.59 1a6fA1 ARG 77 HG3 -0.04 -0.01 0.02 -0.04 1.67 1.60 1a6fA1 ARG 77 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.10 1a6fA1 ARG 77 HD3 -0.03 -0.03 0.03 -0.04 3.22 3.16 1a6fA1 LEU 78 H -0.03 0.26 -0.34 -0.55 8.37 7.72 1a6fA1 LEU 78 HA -0.14 0.38 0.96 -0.75 4.35 4.80 1a6fA1 LEU 78 HB2 -0.16 0.03 -0.07 -0.04 1.64 1.41 1a6fA1 LEU 78 HB3 -0.14 0.08 -0.10 -0.04 1.64 1.43 1a6fA1 LEU 78 HG -0.95 -0.03 -0.06 -0.04 1.64 0.57 1a6fA1 LEU 78 HD13 -0.83 0.02 -0.21 -0.04 0.93 -0.12 1a6fA1 LEU 78 HD23 -0.67 -0.03 -0.23 -0.04 0.89 -0.08 1a6fA1 LYS 79 H -0.01 0.39 0.14 -0.55 8.42 8.39 1a6fA1 LYS 79 HA 0.02 0.05 0.30 -0.75 4.32 3.94 1a6fA1 LYS 79 HB2 0.01 -0.03 0.01 -0.04 1.87 1.82 1a6fA1 LYS 79 HB3 -0.00 -0.03 -0.06 -0.04 1.79 1.65 1a6fA1 LYS 79 HG2 0.01 -0.01 -0.11 -0.04 1.46 1.31 1a6fA1 LYS 79 HG3 0.00 0.02 -0.29 -0.04 1.46 1.15 1a6fA1 LYS 79 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1a6fA1 LYS 79 HD3 -0.02 -0.05 -0.07 -0.04 1.68 1.50 1a6fA1 LYS 79 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 1a6fA1 LYS 79 HE3 0.00 -0.08 -0.06 -0.04 2.99 2.80 1a6fA1 GLU 80 H 0.02 0.14 0.03 -0.55 8.60 8.24 1a6fA1 GLU 80 HA 0.07 0.12 0.54 -0.75 4.29 4.26 1a6fA1 GLU 80 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 1a6fA1 GLU 80 HB3 0.01 -0.06 -0.39 -0.04 1.99 1.51 1a6fA1 GLU 80 HG2 0.01 0.27 -0.28 -0.04 2.34 2.30 1a6fA1 GLU 80 HG3 0.02 -0.02 -0.08 -0.04 2.34 2.22 1a6fA1 LYS 81 H 0.12 0.41 -0.20 -0.55 8.42 8.18 1a6fA1 LYS 81 HA -0.06 0.07 0.75 -0.75 4.32 4.33 1a6fA1 LYS 81 HB2 -0.46 0.08 -0.14 -0.04 1.87 1.32 1a6fA1 LYS 81 HB3 -0.21 -0.11 -0.12 -0.04 1.79 1.31 1a6fA1 LYS 81 HG2 -0.07 -0.02 -0.31 -0.04 1.46 1.01 1a6fA1 LYS 81 HG3 -0.08 -0.03 -0.34 -0.04 1.46 0.97 1a6fA1 LYS 81 HD2 -0.21 0.04 -0.10 -0.04 1.69 1.38 1a6fA1 LYS 81 HD3 -0.13 0.17 -0.03 -0.04 1.68 1.65 1a6fA1 LYS 81 HE2 -0.05 -0.07 -0.11 -0.04 2.99 2.73 1a6fA1 LYS 81 HE3 -0.06 -0.02 -0.10 -0.04 2.99 2.78 1a6fA1 ASP 82 H -0.18 0.09 0.01 -0.55 8.40 7.77 1a6fA1 ASP 82 HA -0.04 0.19 0.89 -0.75 4.63 4.92 1a6fA1 ASP 82 HB2 -0.12 -0.15 0.09 -0.04 2.71 2.49 1a6fA1 ASP 82 HB3 -0.15 0.05 -0.03 -0.04 2.70 2.52 1a6fA1 TYR 83 H 0.08 0.84 0.32 -0.55 8.29 8.98 1a6fA1 TYR 83 HA -0.02 0.38 1.15 -0.75 4.56 5.31 1a6fA1 TYR 83 HB2 -0.23 -0.03 0.15 -0.04 3.06 2.91 1a6fA1 TYR 83 HB3 0.08 -0.02 -0.05 -0.04 2.98 2.95 1a6fA1 TYR 83 HD2 0.13 0.07 -0.16 -0.04 7.15 7.15 1a6fA1 TYR 83 HE2 -0.01 0.03 -0.09 -0.04 6.85 6.73 1a6fA1 ILE 84 H 0.10 0.79 0.34 -0.55 8.25 8.93 1a6fA1 ILE 84 HA -0.12 0.17 0.89 -0.75 4.18 4.37 1a6fA1 ILE 84 HB -0.03 -0.03 0.14 -0.04 1.89 1.93 1a6fA1 ILE 84 HG12 -0.32 0.00 -0.42 -0.04 1.49 0.71 1a6fA1 ILE 84 HG13 -0.67 -0.02 -0.10 -0.04 1.21 0.39 1a6fA1 ILE 84 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 1a6fA1 ILE 84 HD13 -0.96 0.02 -0.05 -0.04 0.88 -0.15 1a6fA1 ILE 85 H 0.08 0.64 0.30 -0.55 8.25 8.72 1a6fA1 ILE 85 HA 0.16 0.27 0.97 -0.75 4.18 4.83 1a6fA1 ILE 85 HB 0.07 0.00 0.14 -0.04 1.89 2.06 1a6fA1 ILE 85 HG12 0.20 0.03 -0.18 -0.04 1.49 1.50 1a6fA1 ILE 85 HG13 0.22 -0.00 -0.08 -0.04 1.21 1.31 1a6fA1 ILE 85 HG23 -0.04 -0.03 -0.23 -0.04 0.93 0.59 1a6fA1 ILE 85 HD13 -0.14 -0.00 -0.07 -0.04 0.88 0.63 1a6fA1 ILE 86 H 0.24 0.78 0.31 -0.55 8.25 9.03 1a6fA1 ILE 86 HA 0.21 0.38 1.01 -0.75 4.18 5.02 1a6fA1 ILE 86 HB 0.24 -0.04 0.21 -0.04 1.89 2.26 1a6fA1 ILE 86 HG12 0.26 -0.03 -0.02 -0.04 1.49 1.67 1a6fA1 ILE 86 HG13 0.31 -0.04 -0.25 -0.04 1.21 1.19 1a6fA1 ILE 86 HG23 0.14 -0.02 -0.13 -0.04 0.93 0.89 1a6fA1 ILE 86 HD13 0.45 0.02 -0.08 -0.04 0.88 1.23 1a6fA1 ALA 87 H 0.19 0.59 0.36 -0.55 8.40 8.99 1a6fA1 ALA 87 HA 0.33 0.18 0.95 -0.75 4.34 5.04 1a6fA1 ALA 87 HB3 0.21 -0.02 0.09 -0.04 1.41 1.65 1a6fA1 ARG 88 H -0.10 0.74 0.31 -0.55 8.46 8.85 1a6fA1 ARG 88 HA -0.00 0.02 0.66 -0.75 4.34 4.27 1a6fA1 ARG 88 HB2 -0.12 0.19 -0.10 -0.04 1.90 1.83 1a6fA1 ARG 88 HB3 -0.05 -0.00 0.03 -0.04 1.80 1.74 1a6fA1 ARG 88 HG2 0.01 0.00 -0.06 -0.04 1.67 1.58 1a6fA1 ARG 88 HG3 0.04 -0.09 -0.24 -0.04 1.67 1.35 1a6fA1 ARG 88 HD2 0.05 -0.07 -0.29 -0.04 3.22 2.88 1a6fA1 ARG 88 HD3 -0.00 -0.11 -0.68 -0.04 3.22 2.39 1a6fA1 LYS 89 H -0.02 0.14 0.14 -0.55 8.42 8.13 1a6fA1 LYS 89 HA -0.02 -0.00 0.36 -0.75 4.32 3.90 1a6fA1 LYS 89 HB2 -0.02 0.01 0.19 -0.04 1.87 2.00 1a6fA1 LYS 89 HB3 -0.02 0.05 0.02 -0.04 1.79 1.80 1a6fA1 LYS 89 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.44 1a6fA1 LYS 89 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 1a6fA1 LYS 89 HD2 -0.01 -0.09 0.07 -0.04 1.69 1.62 1a6fA1 LYS 89 HD3 -0.01 0.13 0.10 -0.04 1.68 1.86 1a6fA1 LYS 89 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 1a6fA1 LYS 89 HE3 -0.02 -0.00 -0.08 -0.04 2.99 2.85 1a6fA1 PRO 90 HA -0.06 0.05 0.42 -0.51 4.44 4.35 1a6fA1 PRO 90 HB2 -0.08 -0.02 0.06 -0.04 2.28 2.20 1a6fA1 PRO 90 HB3 -0.05 0.00 0.08 -0.04 2.02 2.01 1a6fA1 PRO 90 HG2 -0.10 0.33 -0.00 -0.04 2.03 2.22 1a6fA1 PRO 90 HG3 -0.05 0.02 0.07 -0.04 2.03 2.02 1a6fA1 PRO 90 HD2 -0.05 -0.04 -0.07 -0.04 3.68 3.47 1a6fA1 PRO 90 HD3 -0.04 0.09 0.08 -0.04 3.65 3.74 1a6fA1 ALA 91 H -0.12 0.41 -0.59 -0.55 8.40 7.55 1a6fA1 ALA 91 HA -0.22 0.11 0.84 -0.75 4.34 4.31 1a6fA1 ALA 91 HB3 -0.46 0.03 0.05 -0.04 1.41 0.99 1a6fA1 SER 92 H -0.05 0.42 0.18 -0.55 8.46 8.45 1a6fA1 SER 92 HA 0.01 0.03 0.28 -0.75 4.49 4.06 1a6fA1 SER 92 HB2 0.00 -0.04 0.07 -0.04 3.95 3.94 1a6fA1 SER 92 HB3 -0.00 -0.03 0.16 -0.04 3.93 4.01 1a6fA1 GLN 93 H -0.02 0.07 -0.53 -0.55 8.47 7.44 1a6fA1 GLN 93 HA 0.01 0.27 0.99 -0.75 4.36 4.88 1a6fA1 GLN 93 HB2 -0.01 -0.00 0.01 -0.04 2.15 2.10 1a6fA1 GLN 93 HB3 0.00 -0.01 0.14 -0.04 2.02 2.12 1a6fA1 GLN 93 HG2 0.00 0.05 -0.10 -0.04 2.40 2.32 1a6fA1 GLN 93 HG3 -0.00 -0.10 -0.30 -0.04 2.39 1.95 1a6fA1 GLN 93 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 1a6fA1 GLN 93 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.59 1a6fA1 LEU 94 H 0.01 0.46 -0.17 -0.55 8.37 8.13 1a6fA1 LEU 94 HA 0.01 0.06 0.56 -0.75 4.35 4.22 1a6fA1 LEU 94 HB2 0.05 0.07 0.03 -0.04 1.64 1.75 1a6fA1 LEU 94 HB3 0.03 -0.08 -0.03 -0.04 1.64 1.53 1a6fA1 LEU 94 HG -0.05 0.01 -0.01 -0.04 1.64 1.55 1a6fA1 LEU 94 HD13 -0.05 0.00 -0.03 -0.04 0.93 0.81 1a6fA1 LEU 94 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.75 1a6fA1 THR 95 H 0.03 0.06 0.18 -0.55 8.28 8.00 1a6fA1 THR 95 HA 0.07 0.26 0.77 -0.75 4.39 4.73 1a6fA1 THR 95 HB 0.07 -0.01 0.12 -0.04 4.32 4.46 1a6fA1 THR 95 HG23 0.03 0.05 -0.02 -0.04 1.22 1.25 1a6fA1 TYR 96 H 0.18 0.22 0.12 -0.55 8.29 8.26 1a6fA1 TYR 96 HA 0.03 0.11 0.33 -0.75 4.56 4.27 1a6fA1 TYR 96 HB2 0.02 0.06 0.15 -0.04 3.06 3.25 1a6fA1 TYR 96 HB3 0.01 -0.06 0.15 -0.04 2.98 3.04 1a6fA1 TYR 96 HD2 0.02 -0.03 -0.03 -0.04 7.15 7.06 1a6fA1 TYR 96 HE2 0.01 0.03 -0.13 -0.04 6.85 6.72 1a6fA1 GLU 97 H 0.14 0.12 -0.11 -0.55 8.60 8.20 1a6fA1 GLU 97 HA -0.03 0.10 0.32 -0.75 4.29 3.92 1a6fA1 GLU 97 HB2 0.08 0.02 0.10 -0.04 2.09 2.24 1a6fA1 GLU 97 HB3 0.03 -0.04 0.02 -0.04 1.99 1.96 1a6fA1 GLU 97 HG2 0.02 0.03 -0.05 -0.04 2.34 2.29 1a6fA1 GLU 97 HG3 0.00 0.00 -0.03 -0.04 2.34 2.28 1a6fA1 GLU 98 H -0.00 0.06 -0.31 -0.55 8.60 7.80 1a6fA1 GLU 98 HA -0.02 0.07 0.43 -0.75 4.29 4.01 1a6fA1 GLU 98 HB2 0.01 -0.08 0.19 -0.04 2.09 2.16 1a6fA1 GLU 98 HB3 -0.00 0.05 0.04 -0.04 1.99 2.04 1a6fA1 GLU 98 HG2 -0.00 0.07 0.03 -0.04 2.34 2.39 1a6fA1 GLU 98 HG3 0.01 -0.08 0.05 -0.04 2.34 2.28 1a6fA1 THR 99 H -0.05 0.59 -0.09 -0.55 8.28 8.19 1a6fA1 THR 99 HA 0.16 0.01 0.47 -0.75 4.39 4.28 1a6fA1 THR 99 HB -0.16 0.13 0.09 -0.04 4.32 4.33 1a6fA1 THR 99 HG23 0.02 -0.02 -0.21 -0.04 1.22 0.97 1a6fA1 LYS 100 H -0.31 0.66 -0.03 -0.55 8.42 8.19 1a6fA1 LYS 100 HA -0.24 0.02 0.34 -0.75 4.32 3.69 1a6fA1 LYS 100 HB2 -0.62 0.04 0.06 -0.04 1.87 1.32 1a6fA1 LYS 100 HB3 -0.19 0.08 0.06 -0.04 1.79 1.70 1a6fA1 LYS 100 HG2 -0.07 -0.02 -0.04 -0.04 1.46 1.29 1a6fA1 LYS 100 HG3 -0.16 0.03 0.04 -0.04 1.46 1.33 1a6fA1 LYS 100 HD2 0.00 -0.05 -0.05 -0.04 1.69 1.55 1a6fA1 LYS 100 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.59 1a6fA1 LYS 100 HE2 0.06 0.07 -0.02 -0.04 2.99 3.06 1a6fA1 LYS 100 HE3 0.23 -0.02 -0.02 -0.04 2.99 3.15 1a6fA1 LYS 101 H -0.08 0.44 -0.20 -0.55 8.42 8.02 1a6fA1 LYS 101 HA -0.03 0.07 0.37 -0.75 4.32 3.97 1a6fA1 LYS 101 HB2 -0.02 0.05 0.03 -0.04 1.87 1.88 1a6fA1 LYS 101 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.76 1a6fA1 LYS 101 HG2 -0.04 0.61 0.21 -0.04 1.46 2.20 1a6fA1 LYS 101 HG3 -0.02 -0.09 -0.02 -0.04 1.46 1.29 1a6fA1 LYS 101 HD2 -0.03 -0.04 -0.07 -0.04 1.69 1.52 1a6fA1 LYS 101 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 1a6fA1 LYS 101 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1a6fA1 LYS 101 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1a6fA1 SER 102 H -0.01 0.33 -0.42 -0.55 8.46 7.81 1a6fA1 SER 102 HA 0.06 0.03 0.48 -0.75 4.49 4.31 1a6fA1 SER 102 HB2 0.10 0.07 0.14 -0.04 3.95 4.23 1a6fA1 SER 102 HB3 0.24 0.20 0.22 -0.04 3.93 4.55 1a6fA1 LEU 103 H -0.18 0.70 0.05 -0.55 8.37 8.39 1a6fA1 LEU 103 HA -0.52 -0.01 0.44 -0.75 4.35 3.51 1a6fA1 LEU 103 HB2 -0.41 0.12 0.13 -0.04 1.64 1.43 1a6fA1 LEU 103 HB3 -0.98 0.03 -0.05 -0.04 1.64 0.60 1a6fA1 LEU 103 HG -0.68 0.02 -0.04 -0.04 1.64 0.90 1a6fA1 LEU 103 HD13 -0.77 -0.03 -0.06 -0.04 0.93 0.04 1a6fA1 LEU 103 HD23 -0.41 0.01 -0.08 -0.04 0.89 0.38 1a6fA1 GLN 104 H -0.16 0.54 -0.33 -0.55 8.47 7.98 1a6fA1 GLN 104 HA 0.10 -0.01 0.23 -0.75 4.36 3.93 1a6fA1 GLN 104 HB2 0.04 0.11 0.01 -0.04 2.15 2.28 1a6fA1 GLN 104 HB3 0.18 -0.03 0.05 -0.04 2.02 2.17 1a6fA1 GLN 104 HG2 0.30 -0.03 -0.05 -0.04 2.40 2.58 1a6fA1 GLN 104 HG3 0.01 0.07 0.05 -0.04 2.39 2.48 1a6fA1 GLN 104 HE21 0.03 -0.04 -0.07 -0.04 6.97 6.84 1a6fA1 GLN 104 HE22 0.08 0.01 -0.06 -0.04 7.69 7.68 1a6fA1 HIS 105 H 0.02 0.33 -0.80 -0.55 8.41 7.42 1a6fA1 HIS 105 HA 0.02 0.09 0.63 -0.75 4.63 4.61 1a6fA1 HIS 105 HB2 -0.01 0.07 0.19 -0.04 3.26 3.47 1a6fA1 HIS 105 HB3 -0.02 0.12 0.25 -0.04 3.20 3.51 1a6fA1 HIS 105 HD2 0.02 0.02 0.08 -0.04 6.97 7.05 1a6fA1 HIS 105 HE1 0.01 -0.02 0.05 -0.04 7.75 7.75 1a6fA1 LEU 106 H -0.09 0.38 0.03 -0.55 8.37 8.14 1a6fA1 LEU 106 HA -0.17 0.03 0.35 -0.75 4.35 3.80 1a6fA1 LEU 106 HB2 -0.23 0.12 0.12 -0.04 1.64 1.61 1a6fA1 LEU 106 HB3 -0.06 -0.02 0.02 -0.04 1.64 1.54 1a6fA1 LEU 106 HG -0.04 0.19 0.09 -0.04 1.64 1.84 1a6fA1 LEU 106 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.74 1a6fA1 LEU 106 HD23 -0.08 -0.05 -0.21 -0.04 0.89 0.51 1a6fA1 PHE 107 H -0.21 0.69 -0.01 -0.55 8.34 8.26 1a6fA1 PHE 107 HA -0.14 0.03 0.23 -0.75 4.62 3.98 1a6fA1 PHE 107 HB2 -0.17 -0.01 -0.06 -0.04 3.15 2.86 1a6fA1 PHE 107 HB3 -0.88 0.01 -0.20 -0.04 3.06 1.95 1a6fA1 PHE 107 HD2 -0.12 -0.02 -0.16 -0.04 7.28 6.94 1a6fA1 PHE 107 HE2 -0.31 0.00 -0.13 -0.04 7.38 6.90 1a6fA1 PHE 107 HZ -2.09 -0.02 -0.12 -0.04 7.32 5.05 1a6fA1 ARG 108 H 0.15 0.31 -0.58 -0.55 8.46 7.79 1a6fA1 ARG 108 HA 0.24 0.02 0.44 -0.75 4.34 4.28 1a6fA1 ARG 108 HB2 0.25 0.05 0.12 -0.04 1.90 2.28 1a6fA1 ARG 108 HB3 0.13 0.11 0.13 -0.04 1.80 2.14 1a6fA1 ARG 108 HG2 0.10 -0.01 -0.02 -0.04 1.67 1.69 1a6fA1 ARG 108 HG3 0.15 -0.03 0.10 -0.04 1.67 1.84 1a6fA1 ARG 108 HD2 0.10 -0.02 0.02 -0.04 3.22 3.28 1a6fA1 ARG 108 HD3 0.10 -0.01 0.03 -0.04 3.22 3.30 1a6fA1 LYS 109 H -0.01 0.27 -0.32 -0.55 8.42 7.81 1a6fA1 LYS 109 HA -0.02 0.01 0.41 -0.75 4.32 3.97 1a6fA1 LYS 109 HB2 -0.21 0.07 0.14 -0.04 1.87 1.83 1a6fA1 LYS 109 HB3 -0.09 0.02 0.27 -0.04 1.79 1.95 1a6fA1 LYS 109 HG2 -0.11 -0.08 0.07 -0.04 1.46 1.29 1a6fA1 LYS 109 HG3 -0.06 0.02 -0.02 -0.04 1.46 1.37 1a6fA1 LYS 109 HD2 -0.04 0.03 0.08 -0.04 1.69 1.71 1a6fA1 LYS 109 HD3 -0.15 -0.02 0.04 -0.04 1.68 1.51 1a6fA1 LYS 109 HE2 -0.03 0.02 0.05 -0.04 2.99 2.98 1a6fA1 LYS 109 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.95 1a6fA1 SER 110 H 0.00 0.70 0.07 -0.55 8.46 8.69 1a6fA1 SER 110 HA -0.01 0.10 0.42 -0.75 4.49 4.24 1a6fA1 SER 110 HB2 0.00 -0.04 0.06 -0.04 3.95 3.93 1a6fA1 SER 110 HB3 0.03 -0.04 0.07 -0.04 3.93 3.95 1a6fA1 SER 111 H 0.03 0.40 -1.10 -0.55 8.46 7.24 1a6fA1 SER 111 HA 0.06 0.06 0.28 -0.75 4.49 4.13 1a6fA1 SER 111 HB2 0.02 -0.03 0.16 -0.04 3.95 4.06 1a6fA1 SER 111 HB3 0.04 -0.03 0.16 -0.04 3.93 4.05 1a6fA1 LEU 112 H -0.07 0.37 -0.24 -0.55 8.37 7.88 1a6fA1 LEU 112 HA -0.05 0.12 0.47 -0.75 4.35 4.15 1a6fA1 LEU 112 HB2 -0.20 -0.07 0.08 -0.04 1.64 1.41 1a6fA1 LEU 112 HB3 0.02 -0.11 0.16 -0.04 1.64 1.67 1a6fA1 LEU 112 HG -0.01 0.57 -0.06 -0.04 1.64 2.09 1a6fA1 LEU 112 HD13 0.23 -0.04 -0.08 -0.04 0.93 1.00 1a6fA1 LEU 112 HD23 -0.15 -0.03 -0.03 -0.04 0.89 0.64 1a6fA1 TYR 113 H 0.06 0.29 -0.68 -0.55 8.29 7.40 1a6fA1 TYR 113 HA -0.05 0.44 1.07 -0.75 4.56 5.26 1a6fA1 TYR 113 HB2 0.00 -0.01 -0.00 -0.04 3.06 3.01 1a6fA1 TYR 113 HB3 -0.01 -0.05 -0.11 -0.04 2.98 2.77 1a6fA1 TYR 113 HD2 -0.02 0.20 -0.13 -0.04 7.15 7.16 1a6fA1 TYR 113 HE2 0.00 -0.01 -0.16 -0.04 6.85 6.64 1a6fA1 LYS 114 H 0.12 0.61 0.09 -0.55 8.42 8.69 1a6fA1 LYS 114 HA 0.04 0.08 0.21 -0.75 4.32 3.90 1a6fA1 LYS 114 HB2 0.04 0.02 0.06 -0.04 1.87 1.94 1a6fA1 LYS 114 HB3 0.02 -0.03 0.03 -0.04 1.79 1.76 1a6fA1 LYS 114 HG2 0.02 -0.07 -0.17 -0.04 1.46 1.21 1a6fA1 LYS 114 HG3 0.04 0.03 -0.30 -0.04 1.46 1.19 1a6fA1 LYS 114 HD2 0.02 0.19 -0.53 -0.04 1.69 1.32 1a6fA1 LYS 114 HD3 0.03 0.06 -0.04 -0.04 1.68 1.68 1a6fA1 LYS 114 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.88 1a6fA1 LYS 114 HE3 0.01 -0.10 -0.07 -0.04 2.99 2.80