============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 3 1.000 35.893 -40.204 -5.461 -99.200 -91.000 TYR 5 0.840 30.835 -39.673 -8.388 -99.200 -91.000 PHE 19 1.000 8.709 -33.677 0.664 -99.200 -91.000 PHE 22 1.000 12.136 -40.345 -4.272 -99.200 -91.000 PHE 30 1.000 13.463 -45.902 -3.071 -99.200 -91.000 PHE 58 1.000 20.738 -51.014 -1.459 -99.200 -91.000 PHE 62 1.000 24.969 -57.501 -2.281 -99.200 -91.000 PHE 64 1.000 29.714 -57.496 4.113 -99.200 -91.000 TYR 66 0.840 21.735 -56.440 6.994 -99.200 -91.000 HIS 76 0.900 8.183 -33.442 6.405 -99.200 -91.000 PHE 79 1.000 8.017 -29.115 -2.165 -99.200 -91.000 TYR 81 0.840 14.036 -38.732 2.829 -99.200 -91.000 TYR 83 0.840 19.826 -42.340 1.905 -99.200 -91.000 TYR 120 0.840 30.277 -44.097 -2.417 -99.200 -91.000 HIS 121 0.900 31.196 -38.274 3.354 -99.200 -91.000 HIS 126 0.900 39.036 -49.230 3.171 -99.200 -91.000 TYR 150 0.840 2.337 -46.938 -7.686 -99.200 -91.000 HIS 154 0.900 -1.307 -45.540 -7.824 -99.200 -91.000 TYR 158 0.840 -4.940 -33.898 -7.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b6fA17 GLY 1 HA2 -0.05 -0.13 0.23 -0.51 4.01 3.55 1b6fA17 GLY 1 HA3 -0.07 -0.05 0.21 -0.51 4.01 3.59 1b6fA17 VAL 2 H -0.03 0.02 0.10 -0.55 8.24 7.79 1b6fA17 VAL 2 HA -0.02 -0.11 0.58 -0.75 4.13 3.82 1b6fA17 VAL 2 HB -0.09 0.18 -0.48 -0.04 2.12 1.69 1b6fA17 VAL 2 HG13 -0.31 0.03 -0.06 -0.04 0.97 0.58 1b6fA17 VAL 2 HG23 0.01 -0.04 0.02 -0.04 0.95 0.89 1b6fA17 PHE 3 H 0.09 0.77 0.42 -0.55 8.34 9.07 1b6fA17 PHE 3 HA -0.13 0.23 0.89 -0.75 4.62 4.85 1b6fA17 PHE 3 HB2 0.10 -0.06 0.09 -0.04 3.15 3.23 1b6fA17 PHE 3 HB3 0.13 -0.01 -0.07 -0.04 3.06 3.06 1b6fA17 PHE 3 HD2 -0.10 -0.03 -0.09 -0.04 7.28 7.02 1b6fA17 PHE 3 HE2 0.03 -0.03 -0.01 -0.04 7.38 7.33 1b6fA17 PHE 3 HZ 0.02 -0.02 0.01 -0.04 7.32 7.29 1b6fA17 ASN 4 H -0.29 0.21 0.20 -0.55 8.53 8.10 1b6fA17 ASN 4 HA -0.08 0.23 1.07 -0.75 4.76 5.22 1b6fA17 ASN 4 HB2 -0.18 0.03 0.04 -0.04 2.88 2.73 1b6fA17 ASN 4 HB3 -0.15 -0.03 0.02 -0.04 2.79 2.59 1b6fA17 ASN 4 HD21 -0.05 -0.08 0.02 -0.04 7.03 6.88 1b6fA17 ASN 4 HD22 -0.04 -0.01 -0.04 -0.04 7.74 7.61 1b6fA17 TYR 5 H 0.04 0.72 0.19 -0.55 8.29 8.69 1b6fA17 TYR 5 HA 0.05 0.16 0.75 -0.75 4.56 4.76 1b6fA17 TYR 5 HB2 0.03 -0.02 -0.03 -0.04 3.06 3.00 1b6fA17 TYR 5 HB3 0.03 -0.00 0.12 -0.04 2.98 3.09 1b6fA17 TYR 5 HD2 0.11 -0.01 -0.11 -0.04 7.15 7.10 1b6fA17 TYR 5 HE2 0.05 -0.03 -0.05 -0.04 6.85 6.78 1b6fA17 GLU 6 H 0.05 0.14 0.10 -0.55 8.60 8.34 1b6fA17 GLU 6 HA 0.05 0.01 1.02 -0.75 4.29 4.62 1b6fA17 GLU 6 HB2 0.01 -0.09 0.15 -0.04 2.09 2.12 1b6fA17 GLU 6 HB3 0.02 -0.02 0.14 -0.04 1.99 2.09 1b6fA17 GLU 6 HG2 0.02 0.37 0.13 -0.04 2.34 2.82 1b6fA17 GLU 6 HG3 0.01 -0.07 -0.08 -0.04 2.34 2.16 1b6fA17 THR 7 H 0.04 1.06 0.52 -0.55 8.28 9.35 1b6fA17 THR 7 HA 0.03 0.09 0.62 -0.75 4.39 4.38 1b6fA17 THR 7 HB 0.04 -0.07 0.16 -0.04 4.32 4.40 1b6fA17 THR 7 HG23 0.06 0.03 -0.06 -0.04 1.22 1.22 1b6fA17 GLU 8 H 0.02 0.23 0.24 -0.55 8.60 8.55 1b6fA17 GLU 8 HA 0.01 0.18 0.92 -0.75 4.29 4.65 1b6fA17 GLU 8 HB2 0.01 0.05 -0.04 -0.04 2.09 2.06 1b6fA17 GLU 8 HB3 0.01 0.04 -0.14 -0.04 1.99 1.86 1b6fA17 GLU 8 HG2 0.02 -0.09 -0.10 -0.04 2.34 2.13 1b6fA17 GLU 8 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.30 1b6fA17 THR 9 H -0.01 0.58 0.39 -0.55 8.28 8.69 1b6fA17 THR 9 HA 0.01 0.15 0.96 -0.75 4.39 4.75 1b6fA17 THR 9 HB -0.00 0.08 -0.00 -0.04 4.32 4.36 1b6fA17 THR 9 HG23 0.02 0.00 0.06 -0.04 1.22 1.26 1b6fA17 THR 10 H 0.00 0.12 0.20 -0.55 8.28 8.06 1b6fA17 THR 10 HA -0.01 0.18 0.87 -0.75 4.39 4.68 1b6fA17 THR 10 HB -0.00 0.01 0.06 -0.04 4.32 4.34 1b6fA17 THR 10 HG23 0.00 0.01 -0.02 -0.04 1.22 1.16 1b6fA17 SER 11 H -0.01 0.51 0.34 -0.55 8.46 8.75 1b6fA17 SER 11 HA -0.01 0.09 0.67 -0.75 4.49 4.48 1b6fA17 SER 11 HB2 -0.03 0.02 -0.07 -0.04 3.95 3.82 1b6fA17 SER 11 HB3 -0.02 -0.06 0.03 -0.04 3.93 3.84 1b6fA17 VAL 12 H -0.01 0.20 0.16 -0.55 8.24 8.05 1b6fA17 VAL 12 HA -0.01 0.02 0.56 -0.75 4.13 3.95 1b6fA17 VAL 12 HB -0.01 0.03 0.07 -0.04 2.12 2.17 1b6fA17 VAL 12 HG13 -0.01 0.02 0.02 -0.04 0.97 0.96 1b6fA17 VAL 12 HG23 -0.00 0.00 0.02 -0.04 0.95 0.92 1b6fA17 ILE 13 H -0.02 -0.10 -0.28 -0.55 8.25 7.31 1b6fA17 ILE 13 HA -0.03 0.17 0.49 -0.75 4.18 4.05 1b6fA17 ILE 13 HB -0.01 -0.09 -0.01 -0.04 1.89 1.73 1b6fA17 ILE 13 HG12 0.02 0.05 0.03 -0.04 1.49 1.55 1b6fA17 ILE 13 HG13 0.01 0.04 -0.08 -0.04 1.21 1.13 1b6fA17 ILE 13 HG23 -0.01 0.05 -0.19 -0.04 0.93 0.73 1b6fA17 ILE 13 HD13 -0.00 -0.00 -0.13 -0.04 0.88 0.71 1b6fA17 PRO 14 HA -0.06 0.16 0.14 -0.51 4.44 4.17 1b6fA17 PRO 14 HB2 -0.07 -0.30 0.00 -0.04 2.28 1.87 1b6fA17 PRO 14 HB3 -0.08 0.20 0.05 -0.04 2.02 2.15 1b6fA17 PRO 14 HG2 -0.06 -0.22 0.07 -0.04 2.03 1.79 1b6fA17 PRO 14 HG3 -0.14 0.15 0.08 -0.04 2.03 2.09 1b6fA17 PRO 14 HD2 -0.05 0.04 0.17 -0.04 3.68 3.80 1b6fA17 PRO 14 HD3 -0.08 0.35 0.24 -0.04 3.65 4.12 1b6fA17 ALA 15 H -0.09 0.21 -0.01 -0.55 8.40 7.96 1b6fA17 ALA 15 HA -0.19 0.13 0.18 -0.75 4.34 3.70 1b6fA17 ALA 15 HB3 -0.28 0.04 -0.25 -0.04 1.41 0.88 1b6fA17 ALA 16 H -0.17 0.04 -0.31 -0.55 8.40 7.42 1b6fA17 ALA 16 HA -0.37 0.18 0.53 -0.75 4.34 3.93 1b6fA17 ALA 16 HB3 0.04 0.04 0.04 -0.04 1.41 1.49 1b6fA17 ARG 17 H -0.03 0.09 -0.11 -0.55 8.46 7.86 1b6fA17 ARG 17 HA 0.07 0.08 0.35 -0.75 4.34 4.09 1b6fA17 ARG 17 HB2 0.02 0.00 0.08 -0.04 1.90 1.96 1b6fA17 ARG 17 HB3 0.01 0.07 -0.01 -0.04 1.80 1.82 1b6fA17 ARG 17 HG2 0.08 0.03 -0.12 -0.04 1.67 1.61 1b6fA17 ARG 17 HG3 0.10 -0.02 0.03 -0.04 1.67 1.74 1b6fA17 ARG 17 HD2 0.20 0.05 -0.03 -0.04 3.22 3.39 1b6fA17 ARG 17 HD3 0.23 -0.01 -0.01 -0.04 3.22 3.40 1b6fA17 LEU 18 H -0.03 0.33 -0.44 -0.55 8.37 7.69 1b6fA17 LEU 18 HA 0.03 0.07 0.27 -0.75 4.35 3.96 1b6fA17 LEU 18 HB2 -0.03 0.13 -0.12 -0.04 1.64 1.58 1b6fA17 LEU 18 HB3 -0.06 -0.02 -0.16 -0.04 1.64 1.36 1b6fA17 LEU 18 HG 0.03 -0.01 -0.11 -0.04 1.64 1.50 1b6fA17 LEU 18 HD13 -0.04 0.01 -0.20 -0.04 0.93 0.66 1b6fA17 LEU 18 HD23 -0.11 -0.02 -0.27 -0.04 0.89 0.45 1b6fA17 PHE 19 H 0.04 0.20 -0.68 -0.55 8.34 7.34 1b6fA17 PHE 19 HA -0.03 0.04 0.28 -0.75 4.62 4.15 1b6fA17 PHE 19 HB2 -0.39 0.20 0.20 -0.04 3.15 3.12 1b6fA17 PHE 19 HB3 -0.20 0.09 0.29 -0.04 3.06 3.20 1b6fA17 PHE 19 HD2 0.08 -0.01 -0.02 -0.04 7.28 7.29 1b6fA17 PHE 19 HE2 0.26 -0.05 -0.08 -0.04 7.38 7.47 1b6fA17 PHE 19 HZ 0.05 -0.08 -0.26 -0.04 7.32 6.99 1b6fA17 LYS 20 H 0.36 0.51 -0.02 -0.55 8.42 8.72 1b6fA17 LYS 20 HA -0.05 -0.11 0.40 -0.75 4.32 3.81 1b6fA17 LYS 20 HB2 0.17 0.18 0.15 -0.04 1.87 2.33 1b6fA17 LYS 20 HB3 0.07 0.05 -0.05 -0.04 1.79 1.82 1b6fA17 LYS 20 HG2 0.11 -0.00 0.04 -0.04 1.46 1.56 1b6fA17 LYS 20 HG3 0.37 -0.05 0.08 -0.04 1.46 1.82 1b6fA17 LYS 20 HD2 0.13 0.02 -0.00 -0.04 1.69 1.79 1b6fA17 LYS 20 HD3 0.13 0.00 0.02 -0.04 1.68 1.79 1b6fA17 LYS 20 HE2 0.21 0.02 0.05 -0.04 2.99 3.22 1b6fA17 LYS 20 HE3 0.42 -0.00 0.10 -0.04 2.99 3.47 1b6fA17 ALA 21 H 0.03 0.46 -0.37 -0.55 8.40 7.96 1b6fA17 ALA 21 HA -0.05 -0.00 0.29 -0.75 4.34 3.82 1b6fA17 ALA 21 HB3 0.01 0.12 0.01 -0.04 1.41 1.51 1b6fA17 PHE 22 H 0.03 0.47 -0.47 -0.55 8.34 7.81 1b6fA17 PHE 22 HA -0.25 0.06 0.54 -0.75 4.62 4.22 1b6fA17 PHE 22 HB2 -0.13 0.02 0.02 -0.04 3.15 3.02 1b6fA17 PHE 22 HB3 -0.15 0.00 0.03 -0.04 3.06 2.90 1b6fA17 PHE 22 HD2 -0.08 -0.00 -0.15 -0.04 7.28 7.01 1b6fA17 PHE 22 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.29 1b6fA17 PHE 22 HZ 0.14 -0.01 -0.07 -0.04 7.32 7.34 1b6fA17 ILE 23 H -0.23 0.39 -0.29 -0.55 8.25 7.57 1b6fA17 ILE 23 HA -0.51 0.17 0.83 -0.75 4.18 3.92 1b6fA17 ILE 23 HB -0.96 0.13 -0.02 -0.04 1.89 1.00 1b6fA17 ILE 23 HG12 -0.61 -0.07 -0.16 -0.04 1.49 0.62 1b6fA17 ILE 23 HG13 -0.23 0.09 -0.18 -0.04 1.21 0.85 1b6fA17 ILE 23 HG23 -0.62 -0.03 -0.14 -0.04 0.93 0.09 1b6fA17 ILE 23 HD13 -0.61 -0.06 -0.19 -0.04 0.88 -0.02 1b6fA17 LEU 24 H -0.28 0.12 0.22 -0.55 8.37 7.88 1b6fA17 LEU 24 HA -0.12 0.02 0.41 -0.75 4.35 3.90 1b6fA17 LEU 24 HB2 -0.06 -0.04 0.25 -0.04 1.64 1.75 1b6fA17 LEU 24 HB3 -0.05 0.03 -0.03 -0.04 1.64 1.55 1b6fA17 LEU 24 HG 0.02 -0.06 0.03 -0.04 1.64 1.59 1b6fA17 LEU 24 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 1b6fA17 LEU 24 HD23 -0.04 0.01 0.04 -0.04 0.89 0.86 1b6fA17 ASP 25 H -0.14 0.72 -0.15 -0.55 8.40 8.29 1b6fA17 ASP 25 HA -0.09 0.14 0.78 -0.75 4.63 4.71 1b6fA17 ASP 25 HB2 -0.07 -0.01 -0.06 -0.04 2.71 2.54 1b6fA17 ASP 25 HB3 -0.10 0.04 0.13 -0.04 2.70 2.73 1b6fA17 GLY 26 H -0.21 0.31 -0.70 -0.55 8.43 7.28 1b6fA17 GLY 26 HA2 -0.46 0.17 0.54 -0.51 4.01 3.76 1b6fA17 GLY 26 HA3 -0.41 0.24 0.09 -0.51 4.01 3.42 1b6fA17 ASP 27 H -0.11 0.21 -0.20 -0.55 8.40 7.75 1b6fA17 ASP 27 HA 0.03 0.04 0.28 -0.75 4.63 4.22 1b6fA17 ASP 27 HB2 -0.04 0.03 -0.07 -0.04 2.71 2.59 1b6fA17 ASP 27 HB3 -0.03 -0.00 0.00 -0.04 2.70 2.63 1b6fA17 ASN 28 H -0.10 0.06 -0.69 -0.55 8.53 7.25 1b6fA17 ASN 28 HA -0.06 0.17 0.59 -0.75 4.76 4.70 1b6fA17 ASN 28 HB2 -0.06 0.01 -0.01 -0.04 2.88 2.79 1b6fA17 ASN 28 HB3 -0.06 -0.05 -0.05 -0.04 2.79 2.59 1b6fA17 ASN 28 HD21 -0.09 -0.04 -0.27 -0.04 7.03 6.59 1b6fA17 ASN 28 HD22 -0.10 -0.01 -0.01 -0.04 7.74 7.58 1b6fA17 LEU 29 H -0.19 0.15 -0.30 -0.55 8.37 7.48 1b6fA17 LEU 29 HA -0.29 0.04 0.47 -0.75 4.35 3.81 1b6fA17 LEU 29 HB2 -0.31 0.43 0.28 -0.04 1.64 2.00 1b6fA17 LEU 29 HB3 -0.49 -0.05 0.03 -0.04 1.64 1.09 1b6fA17 LEU 29 HG -0.49 -0.10 0.00 -0.04 1.64 1.01 1b6fA17 LEU 29 HD13 -0.36 -0.02 -0.05 -0.04 0.93 0.46 1b6fA17 LEU 29 HD23 -0.25 0.01 -0.10 -0.04 0.89 0.51 1b6fA17 PHE 30 H -0.19 0.61 -0.05 -0.55 8.34 8.16 1b6fA17 PHE 30 HA -0.16 -0.05 0.34 -0.75 4.62 3.99 1b6fA17 PHE 30 HB2 -0.18 0.16 0.07 -0.04 3.15 3.16 1b6fA17 PHE 30 HB3 -0.16 -0.03 -0.06 -0.04 3.06 2.77 1b6fA17 PHE 30 HD2 -0.17 0.00 -0.06 -0.04 7.28 7.01 1b6fA17 PHE 30 HE2 -0.13 -0.03 -0.06 -0.04 7.38 7.12 1b6fA17 PHE 30 HZ -0.05 -0.02 -0.06 -0.04 7.32 7.15 1b6fA17 PRO 31 HA -0.02 0.15 0.29 -0.51 4.44 4.35 1b6fA17 PRO 31 HB2 -0.03 0.02 0.16 -0.04 2.28 2.38 1b6fA17 PRO 31 HB3 -0.05 -0.01 -0.12 -0.04 2.02 1.80 1b6fA17 PRO 31 HG2 -0.04 0.06 -0.03 -0.04 2.03 1.98 1b6fA17 PRO 31 HG3 -0.04 -0.04 0.07 -0.04 2.03 1.98 1b6fA17 PRO 31 HD2 0.00 -0.04 -0.63 -0.04 3.68 2.97 1b6fA17 PRO 31 HD3 0.08 -0.00 -0.02 -0.04 3.65 3.67 1b6fA17 LYS 32 H -0.03 0.54 -0.39 -0.55 8.42 7.98 1b6fA17 LYS 32 HA -0.03 0.09 0.63 -0.75 4.32 4.26 1b6fA17 LYS 32 HB2 -0.14 0.16 -0.32 -0.04 1.87 1.54 1b6fA17 LYS 32 HB3 -0.18 -0.11 0.05 -0.04 1.79 1.50 1b6fA17 LYS 32 HG2 -0.04 0.19 0.09 -0.04 1.46 1.65 1b6fA17 LYS 32 HG3 -0.08 -0.01 -0.01 -0.04 1.46 1.31 1b6fA17 LYS 32 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.54 1b6fA17 LYS 32 HD3 0.00 -0.02 0.07 -0.04 1.68 1.69 1b6fA17 LYS 32 HE2 0.05 -0.05 -0.00 -0.04 2.99 2.94 1b6fA17 LYS 32 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1b6fA17 VAL 33 H -0.14 0.45 0.17 -0.55 8.24 8.16 1b6fA17 VAL 33 HA 0.01 0.08 0.55 -0.75 4.13 4.02 1b6fA17 VAL 33 HB -0.01 -0.03 0.09 -0.04 2.12 2.12 1b6fA17 VAL 33 HG13 -0.32 -0.02 0.00 -0.04 0.97 0.59 1b6fA17 VAL 33 HG23 -0.13 -0.02 -0.00 -0.04 0.95 0.76 1b6fA17 ALA 34 H -0.01 0.18 -0.19 -0.55 8.40 7.83 1b6fA17 ALA 34 HA 0.02 0.13 0.64 -0.75 4.34 4.38 1b6fA17 ALA 34 HB3 0.05 -0.02 0.06 -0.04 1.41 1.46 1b6fA17 PRO 35 HA -0.01 0.26 0.44 -0.51 4.44 4.61 1b6fA17 PRO 35 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 1b6fA17 PRO 35 HB3 -0.01 0.07 0.01 -0.04 2.02 2.05 1b6fA17 PRO 35 HG2 0.01 -0.01 -0.07 -0.04 2.03 1.92 1b6fA17 PRO 35 HG3 0.00 0.09 -0.03 -0.04 2.03 2.05 1b6fA17 PRO 35 HD2 0.01 0.08 0.02 -0.04 3.68 3.75 1b6fA17 PRO 35 HD3 0.00 0.28 -0.23 -0.04 3.65 3.67 1b6fA17 GLN 36 H 0.02 0.00 -0.65 -0.55 8.47 7.30 1b6fA17 GLN 36 HA 0.02 0.09 0.35 -0.75 4.36 4.07 1b6fA17 GLN 36 HB2 0.03 -0.05 0.02 -0.04 2.15 2.10 1b6fA17 GLN 36 HB3 0.03 0.01 -0.08 -0.04 2.02 1.93 1b6fA17 GLN 36 HG2 0.01 0.03 -0.06 -0.04 2.40 2.34 1b6fA17 GLN 36 HG3 0.02 -0.01 -0.02 -0.04 2.39 2.34 1b6fA17 GLN 36 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.90 1b6fA17 GLN 36 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 1b6fA17 ALA 37 H 0.02 0.20 -0.29 -0.55 8.40 7.78 1b6fA17 ALA 37 HA 0.10 0.08 0.57 -0.75 4.34 4.34 1b6fA17 ALA 37 HB3 0.02 -0.03 0.06 -0.04 1.41 1.42 1b6fA17 ILE 38 H -0.12 0.18 -0.00 -0.55 8.25 7.75 1b6fA17 ILE 38 HA -0.60 0.24 0.90 -0.75 4.18 3.97 1b6fA17 ILE 38 HB -0.28 -0.01 -0.00 -0.04 1.89 1.56 1b6fA17 ILE 38 HG12 -0.70 -0.04 -0.08 -0.04 1.49 0.63 1b6fA17 ILE 38 HG13 -0.83 0.10 -0.21 -0.04 1.21 0.23 1b6fA17 ILE 38 HG23 -0.26 -0.03 -0.21 -0.04 0.93 0.39 1b6fA17 ILE 38 HD13 -1.17 -0.02 -0.10 -0.04 0.88 -0.45 1b6fA17 SER 39 H -0.23 0.71 0.23 -0.55 8.46 8.63 1b6fA17 SER 39 HA -0.05 0.20 0.64 -0.75 4.49 4.53 1b6fA17 SER 39 HB2 0.01 0.01 -0.04 -0.04 3.95 3.89 1b6fA17 SER 39 HB3 -0.00 -0.01 -0.28 -0.04 3.93 3.59 1b6fA17 SER 40 H -0.15 0.17 0.10 -0.55 8.46 8.03 1b6fA17 SER 40 HA -0.07 0.13 0.47 -0.75 4.49 4.27 1b6fA17 SER 40 HB2 -0.04 -0.04 -0.65 -0.04 3.95 3.18 1b6fA17 SER 40 HB3 -0.05 -0.06 -0.12 -0.04 3.93 3.66 1b6fA17 VAL 41 H -0.07 0.27 0.19 -0.55 8.24 8.08 1b6fA17 VAL 41 HA -0.10 0.24 1.10 -0.75 4.13 4.62 1b6fA17 VAL 41 HB -0.12 -0.02 -0.05 -0.04 2.12 1.89 1b6fA17 VAL 41 HG13 -0.05 0.01 0.13 -0.04 0.97 1.02 1b6fA17 VAL 41 HG23 -0.06 -0.03 -0.14 -0.04 0.95 0.68 1b6fA17 GLU 42 H -0.06 0.49 0.24 -0.55 8.60 8.73 1b6fA17 GLU 42 HA -0.04 0.19 0.85 -0.75 4.29 4.54 1b6fA17 GLU 42 HB2 -0.07 0.08 0.02 -0.04 2.09 2.08 1b6fA17 GLU 42 HB3 -0.05 -0.01 -0.03 -0.04 1.99 1.86 1b6fA17 GLU 42 HG2 -0.05 0.25 -0.19 -0.04 2.34 2.31 1b6fA17 GLU 42 HG3 -0.06 -0.02 -0.10 -0.04 2.34 2.12 1b6fA17 ASN 43 H -0.03 0.24 0.18 -0.55 8.53 8.38 1b6fA17 ASN 43 HA -0.01 0.10 1.09 -0.75 4.76 5.20 1b6fA17 ASN 43 HB2 -0.01 -0.01 0.23 -0.04 2.88 3.05 1b6fA17 ASN 43 HB3 -0.00 0.22 0.09 -0.04 2.79 3.06 1b6fA17 ASN 43 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 1b6fA17 ASN 43 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 1b6fA17 ILE 44 H -0.00 0.25 0.18 -0.55 8.25 8.12 1b6fA17 ILE 44 HA -0.01 0.11 0.57 -0.75 4.18 4.09 1b6fA17 ILE 44 HB 0.00 -0.08 -0.03 -0.04 1.89 1.74 1b6fA17 ILE 44 HG12 -0.02 0.05 -0.10 -0.04 1.49 1.38 1b6fA17 ILE 44 HG13 -0.01 -0.12 -0.11 -0.04 1.21 0.94 1b6fA17 ILE 44 HG23 -0.00 0.01 -0.03 -0.04 0.93 0.87 1b6fA17 ILE 44 HD13 0.01 0.02 -0.13 -0.04 0.88 0.74 1b6fA17 GLU 45 H 0.01 0.22 0.15 -0.55 8.60 8.42 1b6fA17 GLU 45 HA 0.01 0.24 0.69 -0.75 4.29 4.47 1b6fA17 GLU 45 HB2 0.02 -0.01 0.21 -0.04 2.09 2.27 1b6fA17 GLU 45 HB3 0.02 -0.24 0.25 -0.04 1.99 1.98 1b6fA17 GLU 45 HG2 0.02 0.13 0.07 -0.04 2.34 2.51 1b6fA17 GLU 45 HG3 0.02 -0.06 0.11 -0.04 2.34 2.36 1b6fA17 GLY 46 H 0.02 0.13 0.05 -0.55 8.43 8.08 1b6fA17 GLY 46 HA2 0.01 0.08 0.51 -0.51 4.01 4.10 1b6fA17 GLY 46 HA3 0.01 0.12 0.35 -0.51 4.01 3.98 1b6fA17 ASN 47 H 0.03 -0.09 0.13 -0.55 8.53 8.05 1b6fA17 ASN 47 HA 0.03 0.29 0.86 -0.75 4.76 5.19 1b6fA17 ASN 47 HB2 0.03 -0.12 -0.10 -0.04 2.88 2.65 1b6fA17 ASN 47 HB3 0.04 -0.02 -0.34 -0.04 2.79 2.43 1b6fA17 ASN 47 HD21 0.02 -0.08 -0.15 -0.04 7.03 6.78 1b6fA17 ASN 47 HD22 0.02 0.03 -0.05 -0.04 7.74 7.69 1b6fA17 GLY 48 H 0.04 -0.18 0.08 -0.55 8.43 7.82 1b6fA17 GLY 48 HA2 0.07 -0.04 0.37 -0.51 4.01 3.90 1b6fA17 GLY 48 HA3 0.05 0.11 0.31 -0.51 4.01 3.97 1b6fA17 GLY 49 H 0.11 0.08 0.10 -0.55 8.43 8.17 1b6fA17 GLY 49 HA2 0.13 -0.02 0.24 -0.51 4.01 3.84 1b6fA17 GLY 49 HA3 0.10 0.29 0.57 -0.51 4.01 4.46 1b6fA17 PRO 50 HA 0.07 0.04 0.03 -0.51 4.44 4.08 1b6fA17 PRO 50 HB2 0.04 0.09 0.20 -0.04 2.28 2.57 1b6fA17 PRO 50 HB3 0.05 -0.03 0.23 -0.04 2.02 2.23 1b6fA17 PRO 50 HG2 0.04 0.07 0.15 -0.04 2.03 2.26 1b6fA17 PRO 50 HG3 0.04 0.04 0.16 -0.04 2.03 2.24 1b6fA17 PRO 50 HD2 0.07 0.21 0.15 -0.04 3.68 4.06 1b6fA17 PRO 50 HD3 0.07 0.04 0.22 -0.04 3.65 3.94 1b6fA17 GLY 51 H 0.06 0.15 0.25 -0.55 8.43 8.36 1b6fA17 GLY 51 HA2 0.03 0.06 0.31 -0.51 4.01 3.91 1b6fA17 GLY 51 HA3 0.04 0.18 0.75 -0.51 4.01 4.47 1b6fA17 THR 52 H 0.07 0.25 0.12 -0.55 8.28 8.17 1b6fA17 THR 52 HA 0.04 0.05 0.55 -0.75 4.39 4.28 1b6fA17 THR 52 HB 0.08 0.10 0.17 -0.04 4.32 4.62 1b6fA17 THR 52 HG23 0.04 0.00 0.09 -0.04 1.22 1.31 1b6fA17 ILE 53 H 0.03 0.04 0.26 -0.55 8.25 8.03 1b6fA17 ILE 53 HA 0.04 0.32 1.10 -0.75 4.18 4.89 1b6fA17 ILE 53 HB 0.02 -0.15 0.11 -0.04 1.89 1.83 1b6fA17 ILE 53 HG12 0.03 0.12 -0.26 -0.04 1.49 1.34 1b6fA17 ILE 53 HG13 0.03 -0.12 -0.24 -0.04 1.21 0.83 1b6fA17 ILE 53 HG23 0.02 0.03 -0.04 -0.04 0.93 0.90 1b6fA17 ILE 53 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 1b6fA17 LYS 54 H 0.02 0.61 0.39 -0.55 8.42 8.89 1b6fA17 LYS 54 HA -0.01 -0.23 1.10 -0.75 4.32 4.43 1b6fA17 LYS 54 HB2 -0.03 0.00 -0.01 -0.04 1.87 1.78 1b6fA17 LYS 54 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.76 1b6fA17 LYS 54 HG2 0.02 -0.12 -0.47 -0.04 1.46 0.85 1b6fA17 LYS 54 HG3 0.00 0.16 0.07 -0.04 1.46 1.65 1b6fA17 LYS 54 HD2 -0.04 0.04 -0.11 -0.04 1.69 1.54 1b6fA17 LYS 54 HD3 0.02 -0.02 -0.12 -0.04 1.68 1.52 1b6fA17 LYS 54 HE2 0.03 -0.01 -0.14 -0.04 2.99 2.84 1b6fA17 LYS 54 HE3 -0.10 0.04 -0.12 -0.04 2.99 2.76 1b6fA17 LYS 55 H -0.03 0.32 0.21 -0.55 8.42 8.36 1b6fA17 LYS 55 HA 0.02 0.19 0.99 -0.75 4.32 4.75 1b6fA17 LYS 55 HB2 -0.04 -0.05 0.06 -0.04 1.87 1.79 1b6fA17 LYS 55 HB3 -0.07 -0.04 0.16 -0.04 1.79 1.79 1b6fA17 LYS 55 HG2 -0.01 0.15 -0.10 -0.04 1.46 1.46 1b6fA17 LYS 55 HG3 -0.10 -0.03 -0.04 -0.04 1.46 1.25 1b6fA17 LYS 55 HD2 -0.18 -0.03 -0.07 -0.04 1.69 1.37 1b6fA17 LYS 55 HD3 -0.27 0.01 -0.19 -0.04 1.68 1.18 1b6fA17 LYS 55 HE2 -1.14 -0.01 -0.08 -0.04 2.99 1.72 1b6fA17 LYS 55 HE3 -0.45 -0.00 -0.07 -0.04 2.99 2.43 1b6fA17 ILE 56 H 0.03 0.37 0.40 -0.55 8.25 8.50 1b6fA17 ILE 56 HA -0.11 0.21 1.06 -0.75 4.18 4.59 1b6fA17 ILE 56 HB -0.01 -0.03 0.07 -0.04 1.89 1.88 1b6fA17 ILE 56 HG12 -0.06 0.04 0.02 -0.04 1.49 1.45 1b6fA17 ILE 56 HG13 -0.18 0.01 -0.05 -0.04 1.21 0.95 1b6fA17 ILE 56 HG23 -0.41 0.02 -0.04 -0.04 0.93 0.47 1b6fA17 ILE 56 HD13 -0.13 0.01 -0.19 -0.04 0.88 0.52 1b6fA17 SER 57 H -0.16 0.74 0.45 -0.55 8.46 8.94 1b6fA17 SER 57 HA 0.18 0.03 0.94 -0.75 4.49 4.88 1b6fA17 SER 57 HB2 -0.04 0.11 0.17 -0.04 3.95 4.14 1b6fA17 SER 57 HB3 0.04 0.02 -0.13 -0.04 3.93 3.83 1b6fA17 PHE 58 H 0.28 0.25 -0.16 -0.55 8.34 8.17 1b6fA17 PHE 58 HA 0.06 0.27 1.01 -0.75 4.62 5.21 1b6fA17 PHE 58 HB2 0.07 0.32 0.22 -0.04 3.15 3.72 1b6fA17 PHE 58 HB3 0.26 -0.00 -0.03 -0.04 3.06 3.24 1b6fA17 PHE 58 HD2 0.01 0.11 -0.03 -0.04 7.28 7.33 1b6fA17 PHE 58 HE2 -0.05 -0.06 -0.12 -0.04 7.38 7.10 1b6fA17 PHE 58 HZ -0.08 -0.06 -0.11 -0.04 7.32 7.02 1b6fA17 PRO 59 HA 0.12 0.01 0.47 -0.51 4.44 4.53 1b6fA17 PRO 59 HB2 0.02 -0.00 -0.02 -0.04 2.28 2.24 1b6fA17 PRO 59 HB3 0.03 -0.02 0.02 -0.04 2.02 2.01 1b6fA17 PRO 59 HG2 0.06 0.28 0.01 -0.04 2.03 2.33 1b6fA17 PRO 59 HG3 0.01 0.27 -0.27 -0.04 2.03 2.00 1b6fA17 PRO 59 HD2 0.15 0.44 0.14 -0.04 3.68 4.36 1b6fA17 PRO 59 HD3 -0.03 -0.12 -0.03 -0.04 3.65 3.43 1b6fA17 GLU 60 H -0.05 0.22 0.18 -0.55 8.60 8.40 1b6fA17 GLU 60 HA -0.25 0.08 0.42 -0.75 4.29 3.78 1b6fA17 GLU 60 HB2 -0.39 0.15 -0.75 -0.04 2.09 1.06 1b6fA17 GLU 60 HB3 -2.82 -0.15 0.07 -0.04 1.99 -0.95 1b6fA17 GLU 60 HG2 -0.33 -0.02 0.16 -0.04 2.34 2.11 1b6fA17 GLU 60 HG3 -0.14 0.15 0.09 -0.04 2.34 2.40 1b6fA17 GLY 61 H -0.87 -0.05 0.19 -0.55 8.43 7.15 1b6fA17 GLY 61 HA2 -0.17 0.25 0.94 -0.51 4.01 4.52 1b6fA17 GLY 61 HA3 -0.19 -0.05 0.30 -0.51 4.01 3.56 1b6fA17 PHE 62 H -0.92 -0.18 0.14 -0.55 8.34 6.83 1b6fA17 PHE 62 HA -0.02 0.01 0.34 -0.75 4.62 4.19 1b6fA17 PHE 62 HB2 0.04 -0.10 0.07 -0.04 3.15 3.12 1b6fA17 PHE 62 HB3 0.01 -0.03 0.13 -0.04 3.06 3.13 1b6fA17 PHE 62 HD2 0.01 0.11 -0.23 -0.04 7.28 7.13 1b6fA17 PHE 62 HE2 0.03 0.05 -0.04 -0.04 7.38 7.39 1b6fA17 PHE 62 HZ 0.13 0.25 -0.24 -0.04 7.32 7.41 1b6fA17 PRO 63 HA -0.04 0.15 0.52 -0.51 4.44 4.55 1b6fA17 PRO 63 HB2 -0.50 0.02 0.01 -0.04 2.28 1.77 1b6fA17 PRO 63 HB3 -0.17 0.02 0.13 -0.04 2.02 1.96 1b6fA17 PRO 63 HG2 -0.47 -0.01 0.10 -0.04 2.03 1.61 1b6fA17 PRO 63 HG3 -0.17 0.03 0.10 -0.04 2.03 1.95 1b6fA17 PRO 63 HD2 0.13 0.03 0.24 -0.04 3.68 4.03 1b6fA17 PRO 63 HD3 0.03 0.13 0.21 -0.04 3.65 3.98 1b6fA17 PHE 64 H -0.08 -0.03 -0.13 -0.55 8.34 7.56 1b6fA17 PHE 64 HA -0.17 0.11 0.50 -0.75 4.62 4.31 1b6fA17 PHE 64 HB2 -0.44 -0.02 0.04 -0.04 3.15 2.69 1b6fA17 PHE 64 HB3 -0.41 -0.08 0.16 -0.04 3.06 2.69 1b6fA17 PHE 64 HD2 -0.19 0.01 0.02 -0.04 7.28 7.08 1b6fA17 PHE 64 HE2 -0.09 0.02 -0.05 -0.04 7.38 7.22 1b6fA17 PHE 64 HZ -0.07 0.07 -0.12 -0.04 7.32 7.16 1b6fA17 LYS 65 H -0.23 0.12 0.06 -0.55 8.42 7.80 1b6fA17 LYS 65 HA 0.08 0.17 0.51 -0.75 4.32 4.33 1b6fA17 LYS 65 HB2 0.24 0.29 -0.17 -0.04 1.87 2.18 1b6fA17 LYS 65 HB3 0.11 -0.17 -0.01 -0.04 1.79 1.68 1b6fA17 LYS 65 HG2 0.28 -0.14 -0.21 -0.04 1.46 1.34 1b6fA17 LYS 65 HG3 0.30 0.16 -0.01 -0.04 1.46 1.87 1b6fA17 LYS 65 HD2 0.40 -0.07 -0.03 -0.04 1.69 1.95 1b6fA17 LYS 65 HD3 0.20 -0.02 -0.08 -0.04 1.68 1.73 1b6fA17 LYS 65 HE2 0.20 0.11 -0.04 -0.04 2.99 3.22 1b6fA17 LYS 65 HE3 0.18 -0.01 -0.05 -0.04 2.99 3.07 1b6fA17 TYR 66 H -0.19 0.10 0.16 -0.55 8.29 7.80 1b6fA17 TYR 66 HA 0.13 0.11 0.91 -0.75 4.56 4.96 1b6fA17 TYR 66 HB2 0.02 0.17 0.13 -0.04 3.06 3.33 1b6fA17 TYR 66 HB3 0.04 -0.07 0.11 -0.04 2.98 3.01 1b6fA17 TYR 66 HD2 0.03 0.03 -0.07 -0.04 7.15 7.10 1b6fA17 TYR 66 HE2 0.03 0.02 -0.07 -0.04 6.85 6.79 1b6fA17 VAL 67 H 0.35 0.55 0.41 -0.55 8.24 8.99 1b6fA17 VAL 67 HA 0.04 0.06 0.58 -0.75 4.13 4.06 1b6fA17 VAL 67 HB -0.10 -0.00 0.19 -0.04 2.12 2.17 1b6fA17 VAL 67 HG13 0.15 0.00 -0.28 -0.04 0.97 0.81 1b6fA17 VAL 67 HG23 0.01 0.01 -0.17 -0.04 0.95 0.77 1b6fA17 LYS 68 H 0.05 0.83 0.32 -0.55 8.42 9.07 1b6fA17 LYS 68 HA 0.06 0.17 1.04 -0.75 4.32 4.84 1b6fA17 LYS 68 HB2 0.05 0.25 0.35 -0.04 1.87 2.48 1b6fA17 LYS 68 HB3 0.04 -0.20 0.13 -0.04 1.79 1.71 1b6fA17 LYS 68 HG2 0.03 -0.03 -0.00 -0.04 1.46 1.42 1b6fA17 LYS 68 HG3 0.04 0.03 0.02 -0.04 1.46 1.51 1b6fA17 LYS 68 HD2 0.09 0.01 -0.09 -0.04 1.69 1.66 1b6fA17 LYS 68 HD3 0.08 0.05 0.02 -0.04 1.68 1.79 1b6fA17 LYS 68 HE2 0.04 0.03 -0.02 -0.04 2.99 3.00 1b6fA17 LYS 68 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1b6fA17 ASP 69 H 0.04 0.53 0.40 -0.55 8.40 8.82 1b6fA17 ASP 69 HA 0.09 0.00 1.26 -0.75 4.63 5.23 1b6fA17 ASP 69 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.77 1b6fA17 ASP 69 HB3 0.23 0.16 -0.05 -0.04 2.70 3.00 1b6fA17 ARG 70 H 0.08 0.30 0.17 -0.55 8.46 8.46 1b6fA17 ARG 70 HA 0.06 0.15 1.05 -0.75 4.34 4.84 1b6fA17 ARG 70 HB2 0.03 -0.06 0.00 -0.04 1.90 1.83 1b6fA17 ARG 70 HB3 0.04 -0.04 0.06 -0.04 1.80 1.81 1b6fA17 ARG 70 HG2 0.03 0.09 -0.16 -0.04 1.67 1.59 1b6fA17 ARG 70 HG3 0.05 0.08 0.02 -0.04 1.67 1.77 1b6fA17 ARG 70 HD2 0.03 0.02 -0.02 -0.04 3.22 3.20 1b6fA17 ARG 70 HD3 0.02 -0.06 -0.06 -0.04 3.22 3.08 1b6fA17 VAL 71 H 0.08 0.70 0.34 -0.55 8.24 8.81 1b6fA17 VAL 71 HA 0.13 0.06 0.62 -0.75 4.13 4.19 1b6fA17 VAL 71 HB 0.10 -0.29 0.39 -0.04 2.12 2.28 1b6fA17 VAL 71 HG13 0.21 0.02 -0.07 -0.04 0.97 1.09 1b6fA17 VAL 71 HG23 0.12 0.02 0.06 -0.04 0.95 1.11 1b6fA17 ASP 72 H 0.04 0.58 0.02 -0.55 8.40 8.49 1b6fA17 ASP 72 HA 0.01 0.20 0.68 -0.75 4.63 4.76 1b6fA17 ASP 72 HB2 -0.04 -0.00 -0.21 -0.04 2.71 2.41 1b6fA17 ASP 72 HB3 -0.04 -0.21 -0.26 -0.04 2.70 2.15 1b6fA17 GLU 73 H 0.02 0.11 0.07 -0.55 8.60 8.26 1b6fA17 GLU 73 HA 0.05 0.16 0.78 -0.75 4.29 4.53 1b6fA17 GLU 73 HB2 0.02 0.04 -0.30 -0.04 2.09 1.82 1b6fA17 GLU 73 HB3 0.04 -0.06 0.03 -0.04 1.99 1.96 1b6fA17 GLU 73 HG2 0.04 -0.02 -0.14 -0.04 2.34 2.17 1b6fA17 GLU 73 HG3 0.04 0.04 0.06 -0.04 2.34 2.44 1b6fA17 VAL 74 H 0.08 0.17 0.12 -0.55 8.24 8.07 1b6fA17 VAL 74 HA 0.24 0.27 1.05 -0.75 4.13 4.94 1b6fA17 VAL 74 HB 0.09 -0.05 0.09 -0.04 2.12 2.21 1b6fA17 VAL 74 HG13 -0.16 -0.01 -0.16 -0.04 0.97 0.60 1b6fA17 VAL 74 HG23 0.30 -0.01 -0.15 -0.04 0.95 1.06 1b6fA17 ASP 75 H 0.11 0.42 0.26 -0.55 8.40 8.64 1b6fA17 ASP 75 HA -0.09 0.12 0.79 -0.75 4.63 4.70 1b6fA17 ASP 75 HB2 0.09 0.18 0.03 -0.04 2.71 2.97 1b6fA17 ASP 75 HB3 -0.01 -0.31 0.05 -0.04 2.70 2.39 1b6fA17 HIS 76 H -0.12 0.26 0.14 -0.55 8.41 8.14 1b6fA17 HIS 76 HA 0.03 0.15 0.62 -0.75 4.63 4.68 1b6fA17 HIS 76 HB2 0.05 0.03 0.07 -0.04 3.26 3.38 1b6fA17 HIS 76 HB3 0.12 0.05 0.15 -0.04 3.20 3.48 1b6fA17 HIS 76 HD2 0.08 0.04 0.01 -0.04 6.97 7.06 1b6fA17 HIS 76 HE1 0.06 0.02 -0.09 -0.04 7.75 7.69 1b6fA17 THR 77 H -0.10 -0.11 -0.25 -0.55 8.28 7.27 1b6fA17 THR 77 HA -0.26 0.27 0.92 -0.75 4.39 4.57 1b6fA17 THR 77 HB -0.08 -0.09 0.10 -0.04 4.32 4.22 1b6fA17 THR 77 HG23 -0.15 0.02 -0.13 -0.04 1.22 0.93 1b6fA17 ASN 78 H -0.18 -0.08 0.01 -0.55 8.53 7.75 1b6fA17 ASN 78 HA -0.34 0.21 0.61 -0.75 4.76 4.49 1b6fA17 ASN 78 HB2 -0.09 -0.10 0.09 -0.04 2.88 2.74 1b6fA17 ASN 78 HB3 -0.04 0.05 -0.00 -0.04 2.79 2.75 1b6fA17 ASN 78 HD21 -0.14 -0.08 -0.17 -0.04 7.03 6.59 1b6fA17 ASN 78 HD22 -0.09 0.03 -0.03 -0.04 7.74 7.60 1b6fA17 PHE 79 H -0.39 -0.02 -0.62 -0.55 8.34 6.76 1b6fA17 PHE 79 HA -0.49 0.03 0.30 -0.75 4.62 3.70 1b6fA17 PHE 79 HB2 -0.03 0.17 -0.14 -0.04 3.15 3.11 1b6fA17 PHE 79 HB3 0.07 -0.15 0.37 -0.04 3.06 3.30 1b6fA17 PHE 79 HD2 -0.60 0.01 0.06 -0.04 7.28 6.71 1b6fA17 PHE 79 HE2 -0.21 -0.05 -0.02 -0.04 7.38 7.07 1b6fA17 PHE 79 HZ -0.09 -0.06 -0.05 -0.04 7.32 7.08 1b6fA17 LYS 80 H 0.29 0.21 0.03 -0.55 8.42 8.39 1b6fA17 LYS 80 HA 0.22 0.35 1.08 -0.75 4.32 5.21 1b6fA17 LYS 80 HB2 0.09 -0.14 -0.19 -0.04 1.87 1.59 1b6fA17 LYS 80 HB3 0.11 -0.02 -0.14 -0.04 1.79 1.70 1b6fA17 LYS 80 HG2 0.09 0.04 0.04 -0.04 1.46 1.59 1b6fA17 LYS 80 HG3 0.08 0.13 -0.10 -0.04 1.46 1.54 1b6fA17 LYS 80 HD2 0.03 0.01 -0.06 -0.04 1.69 1.63 1b6fA17 LYS 80 HD3 0.03 -0.06 -0.09 -0.04 1.68 1.52 1b6fA17 LYS 80 HE2 0.05 -0.04 -0.16 -0.04 2.99 2.80 1b6fA17 LYS 80 HE3 0.05 0.01 -0.09 -0.04 2.99 2.92 1b6fA17 TYR 81 H 0.25 0.76 0.29 -0.55 8.29 9.03 1b6fA17 TYR 81 HA 0.10 0.12 1.02 -0.75 4.56 5.04 1b6fA17 TYR 81 HB2 0.05 -0.05 -0.19 -0.04 3.06 2.83 1b6fA17 TYR 81 HB3 0.12 0.02 0.07 -0.04 2.98 3.15 1b6fA17 TYR 81 HD2 0.14 -0.01 -0.01 -0.04 7.15 7.23 1b6fA17 TYR 81 HE2 0.07 -0.01 -0.06 -0.04 6.85 6.81 1b6fA17 ASN 82 H 0.03 0.54 0.29 -0.55 8.53 8.84 1b6fA17 ASN 82 HA -0.17 0.35 1.19 -0.75 4.76 5.38 1b6fA17 ASN 82 HB2 -0.02 0.01 0.05 -0.04 2.88 2.87 1b6fA17 ASN 82 HB3 -0.03 -0.29 0.16 -0.04 2.79 2.59 1b6fA17 ASN 82 HD21 -0.03 -0.00 -0.10 -0.04 7.03 6.86 1b6fA17 ASN 82 HD22 -0.07 0.05 -0.21 -0.04 7.74 7.48 1b6fA17 TYR 83 H -0.34 0.60 0.26 -0.55 8.29 8.26 1b6fA17 TYR 83 HA -0.07 -0.19 0.80 -0.75 4.56 4.34 1b6fA17 TYR 83 HB2 -0.07 0.04 -0.09 -0.04 3.06 2.90 1b6fA17 TYR 83 HB3 -0.33 0.02 -0.46 -0.04 2.98 2.17 1b6fA17 TYR 83 HD2 -0.14 0.12 -0.34 -0.04 7.15 6.75 1b6fA17 TYR 83 HE2 0.01 0.00 -0.15 -0.04 6.85 6.67 1b6fA17 SER 84 H 0.08 0.89 0.31 -0.55 8.46 9.19 1b6fA17 SER 84 HA -0.13 0.16 1.09 -0.75 4.49 4.85 1b6fA17 SER 84 HB2 0.00 0.01 0.04 -0.04 3.95 3.97 1b6fA17 SER 84 HB3 -0.04 0.08 0.12 -0.04 3.93 4.05 1b6fA17 VAL 85 H 0.00 0.66 0.42 -0.55 8.24 8.77 1b6fA17 VAL 85 HA 0.10 0.11 1.01 -0.75 4.13 4.59 1b6fA17 VAL 85 HB 0.03 -0.20 0.33 -0.04 2.12 2.24 1b6fA17 VAL 85 HG13 0.02 0.04 -0.13 -0.04 0.97 0.86 1b6fA17 VAL 85 HG23 0.12 0.01 -0.13 -0.04 0.95 0.91 1b6fA17 ILE 86 H 0.04 0.65 0.35 -0.55 8.25 8.73 1b6fA17 ILE 86 HA 0.00 0.23 0.99 -0.75 4.18 4.64 1b6fA17 ILE 86 HB 0.01 0.04 0.02 -0.04 1.89 1.92 1b6fA17 ILE 86 HG12 0.04 -0.11 -0.11 -0.04 1.49 1.26 1b6fA17 ILE 86 HG13 0.03 0.13 -0.05 -0.04 1.21 1.28 1b6fA17 ILE 86 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.73 1b6fA17 ILE 86 HD13 0.02 0.01 -0.09 -0.04 0.88 0.78 1b6fA17 GLU 87 H 0.02 0.05 0.15 -0.55 8.60 8.28 1b6fA17 GLU 87 HA -0.01 0.28 0.69 -0.75 4.29 4.49 1b6fA17 GLU 87 HB2 0.03 -0.10 0.22 -0.04 2.09 2.19 1b6fA17 GLU 87 HB3 0.03 -0.02 0.15 -0.04 1.99 2.10 1b6fA17 GLU 87 HG2 0.01 0.09 -0.02 -0.04 2.34 2.37 1b6fA17 GLU 87 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 1b6fA17 GLY 88 H -0.06 0.40 0.10 -0.55 8.43 8.32 1b6fA17 GLY 88 HA2 -0.13 0.06 1.01 -0.51 4.01 4.44 1b6fA17 GLY 88 HA3 -0.14 0.00 0.28 -0.51 4.01 3.64 1b6fA17 GLY 89 H -0.41 0.20 0.21 -0.55 8.43 7.88 1b6fA17 GLY 89 HA2 -0.45 0.04 0.35 -0.51 4.01 3.44 1b6fA17 GLY 89 HA3 -1.35 -0.04 0.38 -0.51 4.01 2.49 1b6fA17 PRO 90 HA -0.33 0.07 0.44 -0.51 4.44 4.11 1b6fA17 PRO 90 HB2 -0.21 0.01 -0.05 -0.04 2.28 1.99 1b6fA17 PRO 90 HB3 -0.22 -0.01 0.07 -0.04 2.02 1.82 1b6fA17 PRO 90 HG2 -0.27 0.05 -0.01 -0.04 2.03 1.76 1b6fA17 PRO 90 HG3 -0.31 0.03 0.03 -0.04 2.03 1.74 1b6fA17 PRO 90 HD2 -0.51 -0.05 -0.06 -0.04 3.68 3.02 1b6fA17 PRO 90 HD3 -1.07 0.08 0.13 -0.04 3.65 2.75 1b6fA17 ILE 91 H -0.26 -0.09 -0.39 -0.55 8.25 6.96 1b6fA17 ILE 91 HA -0.07 -0.02 0.39 -0.75 4.18 3.73 1b6fA17 ILE 91 HB -0.10 -0.18 0.17 -0.04 1.89 1.75 1b6fA17 ILE 91 HG12 -0.04 0.15 0.01 -0.04 1.49 1.56 1b6fA17 ILE 91 HG13 -0.12 -0.17 0.01 -0.04 1.21 0.88 1b6fA17 ILE 91 HG23 -0.02 0.09 -0.18 -0.04 0.93 0.78 1b6fA17 ILE 91 HD13 -0.02 0.04 -0.08 -0.04 0.88 0.79 1b6fA17 GLY 92 H -0.01 -0.01 0.09 -0.55 8.43 7.96 1b6fA17 GLY 92 HA2 -0.02 0.30 0.87 -0.51 4.01 4.65 1b6fA17 GLY 92 HA3 0.01 -0.13 0.41 -0.51 4.01 3.79 1b6fA17 ASP 93 H 0.01 -0.04 0.18 -0.55 8.40 8.01 1b6fA17 ASP 93 HA 0.00 0.25 0.79 -0.75 4.63 4.91 1b6fA17 ASP 93 HB2 0.01 -0.03 0.18 -0.04 2.71 2.83 1b6fA17 ASP 93 HB3 0.01 -0.09 0.19 -0.04 2.70 2.77 1b6fA17 THR 94 H 0.01 0.00 0.18 -0.55 8.28 7.92 1b6fA17 THR 94 HA 0.00 0.31 0.82 -0.75 4.39 4.77 1b6fA17 THR 94 HB -0.01 0.03 0.14 -0.04 4.32 4.44 1b6fA17 THR 94 HG23 -0.01 0.06 -0.31 -0.04 1.22 0.92 1b6fA17 LEU 95 H 0.03 -0.08 0.07 -0.55 8.37 7.84 1b6fA17 LEU 95 HA 0.07 0.14 0.70 -0.75 4.35 4.51 1b6fA17 LEU 95 HB2 0.16 -0.00 0.10 -0.04 1.64 1.86 1b6fA17 LEU 95 HB3 0.06 -0.00 0.11 -0.04 1.64 1.76 1b6fA17 LEU 95 HG 0.05 -0.07 0.22 -0.04 1.64 1.80 1b6fA17 LEU 95 HD13 0.16 0.05 0.02 -0.04 0.93 1.13 1b6fA17 LEU 95 HD23 0.05 -0.03 0.18 -0.04 0.89 1.05 1b6fA17 GLU 96 H 0.11 0.07 0.40 -0.55 8.60 8.64 1b6fA17 GLU 96 HA 0.07 -0.05 0.28 -0.75 4.29 3.84 1b6fA17 GLU 96 HB2 0.02 -0.16 -0.30 -0.04 2.09 1.61 1b6fA17 GLU 96 HB3 -0.00 0.18 0.16 -0.04 1.99 2.29 1b6fA17 GLU 96 HG2 0.00 0.01 0.09 -0.04 2.34 2.40 1b6fA17 GLU 96 HG3 -0.09 -0.02 0.04 -0.04 2.34 2.23 1b6fA17 LYS 97 H 0.15 0.29 -0.09 -0.55 8.42 8.21 1b6fA17 LYS 97 HA 0.07 0.15 0.50 -0.75 4.32 4.28 1b6fA17 LYS 97 HB2 0.04 0.09 -0.05 -0.04 1.87 1.91 1b6fA17 LYS 97 HB3 -0.01 -0.09 0.00 -0.04 1.79 1.65 1b6fA17 LYS 97 HG2 -0.10 -0.09 0.05 -0.04 1.46 1.28 1b6fA17 LYS 97 HG3 -0.00 0.22 0.26 -0.04 1.46 1.90 1b6fA17 LYS 97 HD2 -0.01 0.12 0.16 -0.04 1.69 1.92 1b6fA17 LYS 97 HD3 -0.00 -0.12 -0.04 -0.04 1.68 1.47 1b6fA17 LYS 97 HE2 -0.03 -0.05 0.11 -0.04 2.99 2.97 1b6fA17 LYS 97 HE3 -0.10 -0.05 0.04 -0.04 2.99 2.84 1b6fA17 ILE 98 H 0.05 0.22 0.31 -0.55 8.25 8.29 1b6fA17 ILE 98 HA 0.10 0.31 1.08 -0.75 4.18 4.91 1b6fA17 ILE 98 HB -0.04 -0.06 0.07 -0.04 1.89 1.82 1b6fA17 ILE 98 HG12 0.23 0.02 -0.35 -0.04 1.49 1.34 1b6fA17 ILE 98 HG13 0.11 0.07 -0.17 -0.04 1.21 1.18 1b6fA17 ILE 98 HG23 -0.46 -0.03 0.01 -0.04 0.93 0.42 1b6fA17 ILE 98 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 1b6fA17 SER 99 H -0.07 0.60 0.28 -0.55 8.46 8.73 1b6fA17 SER 99 HA -0.22 0.18 0.93 -0.75 4.49 4.63 1b6fA17 SER 99 HB2 0.09 -0.03 0.08 -0.04 3.95 4.06 1b6fA17 SER 99 HB3 -0.05 -0.01 -0.03 -0.04 3.93 3.79 1b6fA17 ASN 100 H -0.78 0.51 0.28 -0.55 8.53 7.99 1b6fA17 ASN 100 HA -0.20 0.21 1.05 -0.75 4.76 5.07 1b6fA17 ASN 100 HB2 -1.16 0.03 0.19 -0.04 2.88 1.90 1b6fA17 ASN 100 HB3 -0.14 0.05 -0.02 -0.04 2.79 2.64 1b6fA17 ASN 100 HD21 -0.01 0.05 -0.08 -0.04 7.03 6.95 1b6fA17 ASN 100 HD22 -0.06 -0.02 -0.06 -0.04 7.74 7.56 1b6fA17 GLU 101 H -0.09 0.89 0.46 -0.55 8.60 9.32 1b6fA17 GLU 101 HA -0.09 0.04 0.97 -0.75 4.29 4.46 1b6fA17 GLU 101 HB2 -0.05 0.05 0.07 -0.04 2.09 2.12 1b6fA17 GLU 101 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.96 1b6fA17 GLU 101 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1b6fA17 GLU 101 HG3 -0.02 -0.06 -0.02 -0.04 2.34 2.19 1b6fA17 ILE 102 H 0.04 0.25 0.16 -0.55 8.25 8.15 1b6fA17 ILE 102 HA 0.05 0.17 0.98 -0.75 4.18 4.63 1b6fA17 ILE 102 HB 0.22 0.16 0.17 -0.04 1.89 2.40 1b6fA17 ILE 102 HG12 0.21 -0.04 -0.10 -0.04 1.49 1.52 1b6fA17 ILE 102 HG13 0.12 -0.02 -0.94 -0.04 1.21 0.33 1b6fA17 ILE 102 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.72 1b6fA17 ILE 102 HD13 0.40 -0.00 -0.11 -0.04 0.88 1.13 1b6fA17 LYS 103 H 0.02 0.27 0.19 -0.55 8.42 8.34 1b6fA17 LYS 103 HA 0.17 0.37 1.03 -0.75 4.32 5.13 1b6fA17 LYS 103 HB2 0.05 0.11 0.10 -0.04 1.87 2.10 1b6fA17 LYS 103 HB3 0.07 -0.04 0.07 -0.04 1.79 1.85 1b6fA17 LYS 103 HG2 0.13 0.28 0.35 -0.04 1.46 2.18 1b6fA17 LYS 103 HG3 0.07 -0.11 -0.08 -0.04 1.46 1.30 1b6fA17 LYS 103 HD2 0.06 -0.05 -0.01 -0.04 1.69 1.66 1b6fA17 LYS 103 HD3 0.07 0.10 0.00 -0.04 1.68 1.82 1b6fA17 LYS 103 HE2 0.04 -0.04 -0.06 -0.04 2.99 2.89 1b6fA17 LYS 103 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.91 1b6fA17 ILE 104 H 0.23 0.46 0.25 -0.55 8.25 8.64 1b6fA17 ILE 104 HA -0.02 0.16 0.93 -0.75 4.18 4.50 1b6fA17 ILE 104 HB -0.09 0.04 0.15 -0.04 1.89 1.95 1b6fA17 ILE 104 HG12 0.16 -0.00 -0.21 -0.04 1.49 1.40 1b6fA17 ILE 104 HG13 -0.03 0.02 -0.21 -0.04 1.21 0.94 1b6fA17 ILE 104 HG23 -0.13 -0.02 -0.16 -0.04 0.93 0.58 1b6fA17 ILE 104 HD13 -0.23 -0.00 -0.39 -0.04 0.88 0.22 1b6fA17 VAL 105 H 0.01 0.44 0.17 -0.55 8.24 8.31 1b6fA17 VAL 105 HA 0.25 0.12 0.94 -0.75 4.13 4.69 1b6fA17 VAL 105 HB 0.06 -0.00 0.15 -0.04 2.12 2.28 1b6fA17 VAL 105 HG13 0.10 0.00 0.02 -0.04 0.97 1.05 1b6fA17 VAL 105 HG23 0.14 0.08 -0.36 -0.04 0.95 0.76 1b6fA17 ALA 106 H 0.11 0.12 0.16 -0.55 8.40 8.25 1b6fA17 ALA 106 HA -0.01 0.21 0.81 -0.75 4.34 4.60 1b6fA17 ALA 106 HB3 0.03 -0.03 0.10 -0.04 1.41 1.47 1b6fA17 THR 107 H 0.00 0.33 0.09 -0.55 8.28 8.16 1b6fA17 THR 107 HA 0.02 0.22 0.88 -0.75 4.39 4.75 1b6fA17 THR 107 HB 0.01 0.05 -0.03 -0.04 4.32 4.32 1b6fA17 THR 107 HG23 0.00 0.04 -0.22 -0.04 1.22 1.00 1b6fA17 PRO 108 HA 0.00 0.21 0.51 -0.51 4.44 4.65 1b6fA17 PRO 108 HB2 -0.01 0.08 0.22 -0.04 2.28 2.54 1b6fA17 PRO 108 HB3 -0.00 0.08 0.10 -0.04 2.02 2.16 1b6fA17 PRO 108 HG2 -0.01 -0.13 0.11 -0.04 2.03 1.96 1b6fA17 PRO 108 HG3 -0.00 0.12 0.06 -0.04 2.03 2.17 1b6fA17 PRO 108 HD2 -0.01 0.04 0.02 -0.04 3.68 3.69 1b6fA17 PRO 108 HD3 -0.00 0.21 0.08 -0.04 3.65 3.90 1b6fA17 ASP 109 H 0.00 0.35 -0.80 -0.55 8.40 7.40 1b6fA17 ASP 109 HA 0.00 -0.01 0.23 -0.75 4.63 4.10 1b6fA17 ASP 109 HB2 0.00 -0.01 -0.15 -0.04 2.71 2.51 1b6fA17 ASP 109 HB3 -0.00 0.14 -0.01 -0.04 2.70 2.79 1b6fA17 GLY 110 H -0.01 -0.21 -0.63 -0.55 8.43 7.03 1b6fA17 GLY 110 HA2 -0.05 0.05 0.53 -0.51 4.01 4.04 1b6fA17 GLY 110 HA3 -0.03 0.09 0.28 -0.51 4.01 3.84 1b6fA17 GLY 111 H -0.02 -0.13 0.02 -0.55 8.43 7.75 1b6fA17 GLY 111 HA2 -0.03 0.41 0.20 -0.51 4.01 4.08 1b6fA17 GLY 111 HA3 -0.02 -0.01 0.42 -0.51 4.01 3.90 1b6fA17 SER 112 H -0.02 0.92 0.39 -0.55 8.46 9.20 1b6fA17 SER 112 HA -0.01 -0.03 0.77 -0.75 4.49 4.46 1b6fA17 SER 112 HB2 -0.05 -0.21 -0.37 -0.04 3.95 3.28 1b6fA17 SER 112 HB3 -0.05 0.16 -0.35 -0.04 3.93 3.64 1b6fA17 ILE 113 H -0.01 0.75 0.30 -0.55 8.25 8.75 1b6fA17 ILE 113 HA -0.01 0.17 1.04 -0.75 4.18 4.62 1b6fA17 ILE 113 HB 0.01 0.03 0.16 -0.04 1.89 2.04 1b6fA17 ILE 113 HG12 0.00 -0.11 -0.47 -0.04 1.49 0.87 1b6fA17 ILE 113 HG13 0.01 0.00 -0.10 -0.04 1.21 1.07 1b6fA17 ILE 113 HG23 0.00 0.02 -0.17 -0.04 0.93 0.74 1b6fA17 ILE 113 HD13 -0.00 0.04 0.00 -0.04 0.88 0.88 1b6fA17 LEU 114 H -0.03 0.64 0.30 -0.55 8.37 8.74 1b6fA17 LEU 114 HA -0.06 0.28 0.89 -0.75 4.35 4.71 1b6fA17 LEU 114 HB2 -0.07 -0.01 0.24 -0.04 1.64 1.76 1b6fA17 LEU 114 HB3 -0.14 -0.00 0.01 -0.04 1.64 1.47 1b6fA17 LEU 114 HG -0.13 -0.04 -0.14 -0.04 1.64 1.29 1b6fA17 LEU 114 HD13 -0.07 0.05 -0.18 -0.04 0.93 0.69 1b6fA17 LEU 114 HD23 -0.35 0.00 -0.11 -0.04 0.89 0.38 1b6fA17 LYS 115 H -0.00 0.85 0.45 -0.55 8.42 9.16 1b6fA17 LYS 115 HA 0.01 0.17 1.00 -0.75 4.32 4.75 1b6fA17 LYS 115 HB2 0.03 0.03 0.20 -0.04 1.87 2.09 1b6fA17 LYS 115 HB3 0.02 -0.03 0.06 -0.04 1.79 1.80 1b6fA17 LYS 115 HG2 0.01 0.05 -0.03 -0.04 1.46 1.46 1b6fA17 LYS 115 HG3 0.02 -0.01 -0.15 -0.04 1.46 1.28 1b6fA17 LYS 115 HD2 0.02 -0.00 -0.05 -0.04 1.69 1.63 1b6fA17 LYS 115 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.58 1b6fA17 LYS 115 HE2 0.01 -0.00 -0.09 -0.04 2.99 2.87 1b6fA17 LYS 115 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1b6fA17 ILE 116 H 0.01 0.48 0.30 -0.55 8.25 8.49 1b6fA17 ILE 116 HA 0.03 0.27 1.02 -0.75 4.18 4.74 1b6fA17 ILE 116 HB 0.02 -0.05 -0.03 -0.04 1.89 1.79 1b6fA17 ILE 116 HG12 0.06 -0.06 -0.13 -0.04 1.49 1.32 1b6fA17 ILE 116 HG13 0.06 0.28 0.10 -0.04 1.21 1.60 1b6fA17 ILE 116 HG23 0.04 0.03 -0.03 -0.04 0.93 0.93 1b6fA17 ILE 116 HD13 0.14 -0.02 -0.07 -0.04 0.88 0.89 1b6fA17 SER 117 H 0.01 0.68 0.28 -0.55 8.46 8.88 1b6fA17 SER 117 HA 0.02 0.03 1.04 -0.75 4.49 4.83 1b6fA17 SER 117 HB2 0.01 0.04 -0.11 -0.04 3.95 3.84 1b6fA17 SER 117 HB3 -0.01 -0.07 0.17 -0.04 3.93 3.98 1b6fA17 ASN 118 H 0.04 0.33 -0.09 -0.55 8.53 8.26 1b6fA17 ASN 118 HA -0.07 0.11 0.86 -0.75 4.76 4.90 1b6fA17 ASN 118 HB2 0.01 -0.00 0.02 -0.04 2.88 2.86 1b6fA17 ASN 118 HB3 0.10 0.19 0.18 -0.04 2.79 3.21 1b6fA17 ASN 118 HD21 -0.24 -0.03 -0.16 -0.04 7.03 6.57 1b6fA17 ASN 118 HD22 0.01 0.03 -0.08 -0.04 7.74 7.67 1b6fA17 LYS 119 H -0.11 0.31 0.19 -0.55 8.42 8.26 1b6fA17 LYS 119 HA -0.03 0.25 1.06 -0.75 4.32 4.84 1b6fA17 LYS 119 HB2 -0.00 0.26 0.22 -0.04 1.87 2.30 1b6fA17 LYS 119 HB3 0.03 -0.03 -0.03 -0.04 1.79 1.72 1b6fA17 LYS 119 HG2 -0.01 -0.00 -0.04 -0.04 1.46 1.37 1b6fA17 LYS 119 HG3 -0.04 0.05 0.01 -0.04 1.46 1.44 1b6fA17 LYS 119 HD2 -0.01 -0.04 -0.14 -0.04 1.69 1.46 1b6fA17 LYS 119 HD3 -0.02 0.03 -0.33 -0.04 1.68 1.31 1b6fA17 LYS 119 HE2 0.07 -0.02 -0.07 -0.04 2.99 2.94 1b6fA17 LYS 119 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.84 1b6fA17 TYR 120 H 0.05 0.74 0.28 -0.55 8.29 8.82 1b6fA17 TYR 120 HA 0.04 0.22 0.98 -0.75 4.56 5.05 1b6fA17 TYR 120 HB2 0.15 -0.00 -0.04 -0.04 3.06 3.13 1b6fA17 TYR 120 HB3 0.11 -0.07 -0.05 -0.04 2.98 2.93 1b6fA17 TYR 120 HD2 0.06 0.05 -0.12 -0.04 7.15 7.09 1b6fA17 TYR 120 HE2 -0.06 0.03 -0.16 -0.04 6.85 6.61 1b6fA17 HIS 121 H 0.41 1.02 0.24 -0.55 8.41 9.53 1b6fA17 HIS 121 HA 0.12 0.10 1.01 -0.75 4.63 5.10 1b6fA17 HIS 121 HB2 0.08 -0.01 0.24 -0.04 3.26 3.54 1b6fA17 HIS 121 HB3 0.06 0.02 0.09 -0.04 3.20 3.32 1b6fA17 HIS 121 HD2 0.04 0.07 -0.48 -0.04 6.97 6.56 1b6fA17 HIS 121 HE1 0.01 0.01 -0.11 -0.04 7.75 7.61 1b6fA17 THR 122 H 0.13 0.20 0.11 -0.55 8.28 8.17 1b6fA17 THR 122 HA 0.10 -0.11 0.98 -0.75 4.39 4.60 1b6fA17 THR 122 HB 0.08 0.25 -0.27 -0.04 4.32 4.34 1b6fA17 THR 122 HG23 -0.05 0.00 -0.15 -0.04 1.22 0.99 1b6fA17 LYS 123 H 0.08 0.04 0.12 -0.55 8.42 8.11 1b6fA17 LYS 123 HA 0.02 0.23 0.82 -0.75 4.32 4.63 1b6fA17 LYS 123 HB2 0.01 -0.02 0.08 -0.04 1.87 1.89 1b6fA17 LYS 123 HB3 -0.10 -0.11 0.09 -0.04 1.79 1.63 1b6fA17 LYS 123 HG2 -0.02 -0.06 0.20 -0.04 1.46 1.55 1b6fA17 LYS 123 HG3 -0.01 0.06 0.06 -0.04 1.46 1.52 1b6fA17 LYS 123 HD2 -0.09 -0.26 0.04 -0.04 1.69 1.33 1b6fA17 LYS 123 HD3 -0.04 0.08 0.06 -0.04 1.68 1.74 1b6fA17 LYS 123 HE2 -0.04 0.03 0.04 -0.04 2.99 2.98 1b6fA17 LYS 123 HE3 -0.14 -0.05 0.05 -0.04 2.99 2.82 1b6fA17 GLY 124 H -0.01 0.12 0.15 -0.55 8.43 8.15 1b6fA17 GLY 124 HA2 0.00 0.10 0.33 -0.51 4.01 3.94 1b6fA17 GLY 124 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.82 1b6fA17 ASP 125 H -0.09 -0.12 -0.37 -0.55 8.40 7.27 1b6fA17 ASP 125 HA -0.07 0.05 0.40 -0.75 4.63 4.25 1b6fA17 ASP 125 HB2 -0.26 -0.11 0.13 -0.04 2.71 2.43 1b6fA17 ASP 125 HB3 -0.52 -0.00 0.09 -0.04 2.70 2.23 1b6fA17 HIS 126 H -0.36 -0.14 0.02 -0.55 8.41 7.39 1b6fA17 HIS 126 HA -0.02 0.05 0.41 -0.75 4.63 4.32 1b6fA17 HIS 126 HB2 -0.02 -0.20 0.12 -0.04 3.26 3.13 1b6fA17 HIS 126 HB3 -0.04 0.03 0.18 -0.04 3.20 3.32 1b6fA17 HIS 126 HD2 -0.01 0.07 -0.06 -0.04 6.97 6.91 1b6fA17 HIS 126 HE1 -0.01 0.02 0.03 -0.04 7.75 7.75 1b6fA17 GLU 127 H 0.03 0.13 0.18 -0.55 8.60 8.40 1b6fA17 GLU 127 HA 0.05 0.18 0.50 -0.75 4.29 4.26 1b6fA17 GLU 127 HB2 -0.01 -0.08 -0.10 -0.04 2.09 1.86 1b6fA17 GLU 127 HB3 0.02 -0.11 0.06 -0.04 1.99 1.91 1b6fA17 GLU 127 HG2 0.06 0.22 -0.01 -0.04 2.34 2.57 1b6fA17 GLU 127 HG3 0.04 0.07 -0.72 -0.04 2.34 1.69 1b6fA17 VAL 128 H -0.18 0.25 0.02 -0.55 8.24 7.77 1b6fA17 VAL 128 HA -0.42 0.16 0.88 -0.75 4.13 3.98 1b6fA17 VAL 128 HB -1.18 0.02 0.01 -0.04 2.12 0.93 1b6fA17 VAL 128 HG13 -0.69 0.01 -0.18 -0.04 0.97 0.07 1b6fA17 VAL 128 HG23 -0.73 0.00 -0.23 -0.04 0.95 -0.05 1b6fA17 LYS 129 H -0.22 0.17 0.06 -0.55 8.42 7.88 1b6fA17 LYS 129 HA -0.12 0.15 0.55 -0.75 4.32 4.15 1b6fA17 LYS 129 HB2 -0.11 0.01 0.19 -0.04 1.87 1.92 1b6fA17 LYS 129 HB3 -0.08 -0.10 0.09 -0.04 1.79 1.66 1b6fA17 LYS 129 HG2 -0.05 0.06 0.04 -0.04 1.46 1.46 1b6fA17 LYS 129 HG3 -0.08 0.01 -0.04 -0.04 1.46 1.30 1b6fA17 LYS 129 HD2 -0.05 -0.05 0.04 -0.04 1.69 1.59 1b6fA17 LYS 129 HD3 -0.04 0.06 0.01 -0.04 1.68 1.68 1b6fA17 LYS 129 HE2 -0.04 0.05 0.00 -0.04 2.99 2.97 1b6fA17 LYS 129 HE3 -0.05 0.02 -0.03 -0.04 2.99 2.90 1b6fA17 ALA 130 H -0.07 0.25 0.20 -0.55 8.40 8.23 1b6fA17 ALA 130 HA -0.18 0.11 0.36 -0.75 4.34 3.87 1b6fA17 ALA 130 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 1b6fA17 GLU 131 H -0.08 0.00 -0.69 -0.55 8.60 7.29 1b6fA17 GLU 131 HA -0.05 0.13 0.41 -0.75 4.29 4.03 1b6fA17 GLU 131 HB2 -0.05 -0.07 0.08 -0.04 2.09 2.00 1b6fA17 GLU 131 HB3 -0.04 0.09 -0.03 -0.04 1.99 1.96 1b6fA17 GLU 131 HG2 -0.03 0.05 0.02 -0.04 2.34 2.34 1b6fA17 GLU 131 HG3 -0.03 -0.02 -0.00 -0.04 2.34 2.24 1b6fA17 GLN 132 H -0.08 0.18 -0.05 -0.55 8.47 7.97 1b6fA17 GLN 132 HA -0.03 0.10 0.39 -0.75 4.36 4.07 1b6fA17 GLN 132 HB2 -0.08 -0.06 0.14 -0.04 2.15 2.12 1b6fA17 GLN 132 HB3 -0.02 0.06 -0.06 -0.04 2.02 1.96 1b6fA17 GLN 132 HG2 -0.01 0.04 0.00 -0.04 2.40 2.39 1b6fA17 GLN 132 HG3 -0.02 0.03 0.06 -0.04 2.39 2.42 1b6fA17 GLN 132 HE21 -0.09 -0.03 0.05 -0.04 6.97 6.86 1b6fA17 GLN 132 HE22 -0.05 0.02 0.02 -0.04 7.69 7.64 1b6fA17 VAL 133 H -0.12 0.18 -0.49 -0.55 8.24 7.26 1b6fA17 VAL 133 HA -0.10 0.10 0.43 -0.75 4.13 3.81 1b6fA17 VAL 133 HB -0.37 -0.02 0.11 -0.04 2.12 1.80 1b6fA17 VAL 133 HG13 -1.18 0.01 -0.10 -0.04 0.97 -0.35 1b6fA17 VAL 133 HG23 -0.11 0.01 -0.16 -0.04 0.95 0.64 1b6fA17 LYS 134 H -0.15 0.91 0.06 -0.55 8.42 8.69 1b6fA17 LYS 134 HA -0.10 0.02 0.43 -0.75 4.32 3.92 1b6fA17 LYS 134 HB2 -0.09 0.06 0.20 -0.04 1.87 2.01 1b6fA17 LYS 134 HB3 -0.06 0.00 0.11 -0.04 1.79 1.81 1b6fA17 LYS 134 HG2 -0.03 -0.02 -0.00 -0.04 1.46 1.37 1b6fA17 LYS 134 HG3 -0.03 -0.04 0.09 -0.04 1.46 1.44 1b6fA17 LYS 134 HD2 -0.05 -0.00 0.04 -0.04 1.69 1.64 1b6fA17 LYS 134 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.61 1b6fA17 LYS 134 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1b6fA17 LYS 134 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1b6fA17 ALA 135 H -0.06 0.45 -0.44 -0.55 8.40 7.80 1b6fA17 ALA 135 HA -0.02 0.02 0.48 -0.75 4.34 4.07 1b6fA17 ALA 135 HB3 -0.02 0.02 0.09 -0.04 1.41 1.45 1b6fA17 SER 136 H -0.04 0.35 -0.35 -0.55 8.46 7.87 1b6fA17 SER 136 HA 0.01 0.04 0.39 -0.75 4.49 4.17 1b6fA17 SER 136 HB2 -0.03 0.20 0.19 -0.04 3.95 4.27 1b6fA17 SER 136 HB3 -0.04 0.09 0.09 -0.04 3.93 4.03 1b6fA17 LYS 137 H -0.03 0.36 -0.33 -0.55 8.42 7.87 1b6fA17 LYS 137 HA 0.02 0.03 0.39 -0.75 4.32 4.00 1b6fA17 LYS 137 HB2 -0.03 0.10 0.12 -0.04 1.87 2.02 1b6fA17 LYS 137 HB3 -0.01 0.06 -0.01 -0.04 1.79 1.79 1b6fA17 LYS 137 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.42 1b6fA17 LYS 137 HG3 0.02 -0.05 0.06 -0.04 1.46 1.45 1b6fA17 LYS 137 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.61 1b6fA17 LYS 137 HD3 0.03 -0.00 -0.06 -0.04 1.68 1.60 1b6fA17 LYS 137 HE2 0.03 -0.04 -0.08 -0.04 2.99 2.86 1b6fA17 LYS 137 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.86 1b6fA17 GLU 138 H 0.00 0.31 -0.41 -0.55 8.60 7.95 1b6fA17 GLU 138 HA 0.02 0.03 0.42 -0.75 4.29 4.00 1b6fA17 GLU 138 HB2 0.00 0.10 0.19 -0.04 2.09 2.34 1b6fA17 GLU 138 HB3 0.01 0.05 0.24 -0.04 1.99 2.25 1b6fA17 GLU 138 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 1b6fA17 GLU 138 HG3 0.02 -0.01 -0.11 -0.04 2.34 2.20 1b6fA17 LEU 139 H 0.03 0.40 0.02 -0.55 8.37 8.27 1b6fA17 LEU 139 HA 0.05 0.03 0.41 -0.75 4.35 4.08 1b6fA17 LEU 139 HB2 0.05 0.09 0.13 -0.04 1.64 1.87 1b6fA17 LEU 139 HB3 0.07 0.03 -0.06 -0.04 1.64 1.64 1b6fA17 LEU 139 HG 0.04 -0.04 -0.00 -0.04 1.64 1.59 1b6fA17 LEU 139 HD13 0.04 0.03 -0.03 -0.04 0.93 0.93 1b6fA17 LEU 139 HD23 0.05 0.00 -0.08 -0.04 0.89 0.82 1b6fA17 GLY 140 H 0.05 0.25 -0.68 -0.55 8.43 7.51 1b6fA17 GLY 140 HA2 0.12 0.01 0.43 -0.51 4.01 4.07 1b6fA17 GLY 140 HA3 0.08 0.12 0.29 -0.51 4.01 4.00 1b6fA17 GLU 141 H 0.05 0.58 -0.16 -0.55 8.60 8.52 1b6fA17 GLU 141 HA 0.06 -0.00 0.44 -0.75 4.29 4.04 1b6fA17 GLU 141 HB2 0.04 0.30 0.25 -0.04 2.09 2.63 1b6fA17 GLU 141 HB3 0.04 0.01 0.06 -0.04 1.99 2.05 1b6fA17 GLU 141 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 1b6fA17 GLU 141 HG3 0.04 -0.05 0.07 -0.04 2.34 2.36 1b6fA17 THR 142 H 0.06 0.37 -0.18 -0.55 8.28 7.97 1b6fA17 THR 142 HA 0.05 0.01 0.37 -0.75 4.39 4.07 1b6fA17 THR 142 HB 0.06 0.11 0.11 -0.04 4.32 4.56 1b6fA17 THR 142 HG23 0.04 -0.00 -0.06 -0.04 1.22 1.16 1b6fA17 LEU 143 H 0.10 0.33 -0.59 -0.55 8.37 7.67 1b6fA17 LEU 143 HA 0.12 0.05 0.45 -0.75 4.35 4.21 1b6fA17 LEU 143 HB2 0.20 0.25 0.25 -0.04 1.64 2.30 1b6fA17 LEU 143 HB3 0.34 -0.05 0.02 -0.04 1.64 1.91 1b6fA17 LEU 143 HG 0.13 0.15 0.08 -0.04 1.64 1.95 1b6fA17 LEU 143 HD13 0.15 -0.02 -0.05 -0.04 0.93 0.96 1b6fA17 LEU 143 HD23 0.22 -0.03 0.06 -0.04 0.89 1.10 1b6fA17 LEU 144 H 0.14 0.51 0.02 -0.55 8.37 8.49 1b6fA17 LEU 144 HA 0.19 0.01 0.37 -0.75 4.35 4.17 1b6fA17 LEU 144 HB2 0.04 -0.06 0.06 -0.04 1.64 1.64 1b6fA17 LEU 144 HB3 0.12 0.08 0.14 -0.04 1.64 1.94 1b6fA17 LEU 144 HG 0.06 0.25 0.12 -0.04 1.64 2.03 1b6fA17 LEU 144 HD13 0.02 -0.04 -0.24 -0.04 0.93 0.63 1b6fA17 LEU 144 HD23 0.05 -0.02 0.03 -0.04 0.89 0.90 1b6fA17 ARG 145 H 0.07 0.47 -0.48 -0.55 8.46 7.97 1b6fA17 ARG 145 HA 0.04 -0.01 0.46 -0.75 4.34 4.07 1b6fA17 ARG 145 HB2 0.04 0.26 0.13 -0.04 1.90 2.29 1b6fA17 ARG 145 HB3 0.04 0.08 0.03 -0.04 1.80 1.92 1b6fA17 ARG 145 HG2 0.03 -0.06 0.10 -0.04 1.67 1.69 1b6fA17 ARG 145 HG3 0.03 -0.01 0.01 -0.04 1.67 1.65 1b6fA17 ARG 145 HD2 0.03 0.05 -0.04 -0.04 3.22 3.22 1b6fA17 ARG 145 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.15 1b6fA17 ALA 146 H 0.05 0.48 -0.23 -0.55 8.40 8.16 1b6fA17 ALA 146 HA 0.05 0.00 0.45 -0.75 4.34 4.08 1b6fA17 ALA 146 HB3 0.02 0.06 0.13 -0.04 1.41 1.58 1b6fA17 VAL 147 H 0.03 0.46 -0.18 -0.55 8.24 8.00 1b6fA17 VAL 147 HA -0.05 0.02 0.37 -0.75 4.13 3.72 1b6fA17 VAL 147 HB 0.08 0.12 0.10 -0.04 2.12 2.38 1b6fA17 VAL 147 HG13 0.08 -0.03 -0.16 -0.04 0.97 0.82 1b6fA17 VAL 147 HG23 -0.16 0.01 -0.04 -0.04 0.95 0.72 1b6fA17 GLU 148 H 0.04 0.43 -0.29 -0.55 8.60 8.23 1b6fA17 GLU 148 HA 0.03 -0.07 0.32 -0.75 4.29 3.82 1b6fA17 GLU 148 HB2 0.03 0.23 0.24 -0.04 2.09 2.55 1b6fA17 GLU 148 HB3 0.03 0.04 0.06 -0.04 1.99 2.08 1b6fA17 GLU 148 HG2 0.01 -0.12 0.09 -0.04 2.34 2.27 1b6fA17 GLU 148 HG3 0.01 0.01 0.07 -0.04 2.34 2.38 1b6fA17 SER 149 H 0.05 0.49 -0.23 -0.55 8.46 8.22 1b6fA17 SER 149 HA 0.03 -0.03 0.37 -0.75 4.49 4.12 1b6fA17 SER 149 HB2 0.04 0.09 0.17 -0.04 3.95 4.22 1b6fA17 SER 149 HB3 0.07 0.09 0.14 -0.04 3.93 4.20 1b6fA17 TYR 150 H 0.16 0.51 -0.13 -0.55 8.29 8.27 1b6fA17 TYR 150 HA -0.09 -0.00 0.33 -0.75 4.56 4.04 1b6fA17 TYR 150 HB2 -0.11 0.18 0.21 -0.04 3.06 3.30 1b6fA17 TYR 150 HB3 -0.15 -0.08 0.17 -0.04 2.98 2.87 1b6fA17 TYR 150 HD2 -0.31 0.00 -0.04 -0.04 7.15 6.76 1b6fA17 TYR 150 HE2 -0.29 0.00 -0.04 -0.04 6.85 6.48 1b6fA17 LEU 151 H 0.13 0.48 -0.03 -0.55 8.37 8.41 1b6fA17 LEU 151 HA 0.13 -0.03 0.27 -0.75 4.35 3.98 1b6fA17 LEU 151 HB2 0.05 0.10 0.06 -0.04 1.64 1.81 1b6fA17 LEU 151 HB3 0.05 -0.07 -0.05 -0.04 1.64 1.53 1b6fA17 LEU 151 HG 0.10 0.00 0.05 -0.04 1.64 1.75 1b6fA17 LEU 151 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.75 1b6fA17 LEU 151 HD23 0.08 -0.03 -0.15 -0.04 0.89 0.75 1b6fA17 LEU 152 H 0.04 0.52 -0.33 -0.55 8.37 8.05 1b6fA17 LEU 152 HA 0.02 -0.05 0.35 -0.75 4.35 3.92 1b6fA17 LEU 152 HB2 0.03 0.32 0.25 -0.04 1.64 2.19 1b6fA17 LEU 152 HB3 0.02 0.01 0.07 -0.04 1.64 1.70 1b6fA17 LEU 152 HG 0.01 -0.04 0.05 -0.04 1.64 1.61 1b6fA17 LEU 152 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 1b6fA17 LEU 152 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 1b6fA17 ALA 153 H 0.02 0.68 -0.06 -0.55 8.40 8.49 1b6fA17 ALA 153 HA 0.01 0.06 0.62 -0.75 4.34 4.27 1b6fA17 ALA 153 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.44 1b6fA17 HIS 154 H 0.11 0.59 -0.12 -0.55 8.41 8.44 1b6fA17 HIS 154 HA -0.08 0.05 0.61 -0.75 4.63 4.45 1b6fA17 HIS 154 HB2 -0.04 0.17 -0.18 -0.04 3.26 3.17 1b6fA17 HIS 154 HB3 0.02 -0.10 0.00 -0.04 3.20 3.09 1b6fA17 HIS 154 HD2 0.09 -0.04 -0.02 -0.04 6.97 6.96 1b6fA17 HIS 154 HE1 -0.53 -0.00 -0.04 -0.04 7.75 7.13 1b6fA17 SER 155 H 0.07 0.40 -0.50 -0.55 8.46 7.88 1b6fA17 SER 155 HA 0.16 0.03 0.71 -0.75 4.49 4.63 1b6fA17 SER 155 HB2 0.05 0.34 0.15 -0.04 3.95 4.45 1b6fA17 SER 155 HB3 0.06 -0.05 0.22 -0.04 3.93 4.12 1b6fA17 ASP 156 H 0.02 0.29 -0.42 -0.55 8.40 7.74 1b6fA17 ASP 156 HA 0.03 0.19 0.65 -0.75 4.63 4.74 1b6fA17 ASP 156 HB2 -0.02 -0.02 0.03 -0.04 2.71 2.67 1b6fA17 ASP 156 HB3 -0.03 0.16 -0.00 -0.04 2.70 2.79 1b6fA17 ALA 157 H 0.01 0.14 0.04 -0.55 8.40 8.05 1b6fA17 ALA 157 HA -0.03 0.08 0.39 -0.75 4.34 4.02 1b6fA17 ALA 157 HB3 -0.08 0.01 0.08 -0.04 1.41 1.38 1b6fA17 TYR 158 H 0.14 0.04 -0.54 -0.55 8.29 7.38 1b6fA17 TYR 158 HA 0.00 0.03 0.32 -0.75 4.56 4.16 1b6fA17 TYR 158 HB2 0.01 0.02 -0.07 -0.04 3.06 2.98 1b6fA17 TYR 158 HB3 0.01 0.04 -0.04 -0.04 2.98 2.95 1b6fA17 TYR 158 HD2 0.01 0.02 0.03 -0.04 7.15 7.17 1b6fA17 TYR 158 HE2 0.02 -0.02 0.00 -0.04 6.85 6.81 1b6fA17 ASN 159 H 0.07 0.31 -0.92 -0.55 8.53 7.44 1b6fA17 ASN 159 HA 0.06 0.12 0.52 -0.75 4.76 4.71 1b6fA17 ASN 159 HB2 0.05 0.01 0.02 -0.04 2.88 2.92 1b6fA17 ASN 159 HB3 0.02 0.07 0.11 -0.04 2.79 2.96 1b6fA17 ASN 159 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 1b6fA17 ASN 159 HD22 0.01 -0.05 0.02 -0.04 7.74 7.69