============================================================================= 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 36.706 -39.324 -4.503 -99.200 -91.000 TYR 5 0.840 31.008 -39.404 -8.019 -99.200 -91.000 PHE 19 1.000 8.502 -33.923 0.375 -99.200 -91.000 PHE 22 1.000 11.654 -40.755 -4.470 -99.200 -91.000 PHE 30 1.000 12.954 -45.862 -2.013 -99.200 -91.000 PHE 58 1.000 20.241 -51.419 -0.691 -99.200 -91.000 PHE 62 1.000 28.892 -56.520 -6.176 -99.200 -91.000 PHE 64 1.000 29.298 -58.598 3.830 -99.200 -91.000 TYR 66 0.840 23.702 -56.778 5.701 -99.200 -91.000 HIS 76 0.900 7.537 -33.844 5.796 -99.200 -91.000 PHE 79 1.000 7.969 -29.783 -2.265 -99.200 -91.000 TYR 81 0.840 14.085 -38.937 2.561 -99.200 -91.000 TYR 83 0.840 19.707 -41.637 1.442 -99.200 -91.000 TYR 120 0.840 30.655 -43.592 -2.754 -99.200 -91.000 HIS 121 0.900 31.332 -38.443 3.257 -99.200 -91.000 HIS 126 0.900 39.792 -48.623 3.736 -99.200 -91.000 TYR 150 0.840 2.764 -44.466 -6.510 -99.200 -91.000 HIS 154 0.900 -2.413 -46.020 -7.597 -99.200 -91.000 TYR 158 0.840 -13.401 -36.220 -2.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b6fA4 GLY 1 HA2 -0.07 -0.06 0.15 -0.51 4.01 3.52 1b6fA4 GLY 1 HA3 -0.13 -0.07 0.22 -0.51 4.01 3.52 1b6fA4 VAL 2 H -0.15 0.02 0.11 -0.55 8.24 7.67 1b6fA4 VAL 2 HA -0.10 0.04 0.70 -0.75 4.13 4.01 1b6fA4 VAL 2 HB -0.22 -0.06 0.14 -0.04 2.12 1.94 1b6fA4 VAL 2 HG13 -0.45 0.02 -0.08 -0.04 0.97 0.41 1b6fA4 VAL 2 HG23 -0.41 -0.03 0.02 -0.04 0.95 0.49 1b6fA4 PHE 3 H 0.19 0.89 0.51 -0.55 8.34 9.36 1b6fA4 PHE 3 HA -0.14 0.16 0.74 -0.75 4.62 4.63 1b6fA4 PHE 3 HB2 0.14 -0.06 0.21 -0.04 3.15 3.40 1b6fA4 PHE 3 HB3 -0.05 0.01 0.02 -0.04 3.06 3.00 1b6fA4 PHE 3 HD2 -0.05 -0.03 0.04 -0.04 7.28 7.21 1b6fA4 PHE 3 HE2 -0.00 -0.00 -0.01 -0.04 7.38 7.32 1b6fA4 PHE 3 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 1b6fA4 ASN 4 H -0.27 0.21 0.21 -0.55 8.53 8.13 1b6fA4 ASN 4 HA -0.08 0.24 1.03 -0.75 4.76 5.20 1b6fA4 ASN 4 HB2 -0.15 0.01 0.00 -0.04 2.88 2.70 1b6fA4 ASN 4 HB3 -0.13 -0.02 0.03 -0.04 2.79 2.62 1b6fA4 ASN 4 HD21 -0.03 -0.08 0.22 -0.04 7.03 7.10 1b6fA4 ASN 4 HD22 -0.03 -0.02 0.03 -0.04 7.74 7.68 1b6fA4 TYR 5 H 0.05 0.57 0.06 -0.55 8.29 8.42 1b6fA4 TYR 5 HA 0.06 0.17 0.70 -0.75 4.56 4.73 1b6fA4 TYR 5 HB2 0.06 -0.06 -0.11 -0.04 3.06 2.90 1b6fA4 TYR 5 HB3 0.05 0.01 0.13 -0.04 2.98 3.13 1b6fA4 TYR 5 HD2 0.17 -0.02 -0.09 -0.04 7.15 7.17 1b6fA4 TYR 5 HE2 0.10 -0.02 -0.03 -0.04 6.85 6.86 1b6fA4 GLU 6 H 0.06 0.12 0.09 -0.55 8.60 8.32 1b6fA4 GLU 6 HA 0.06 0.05 0.96 -0.75 4.29 4.61 1b6fA4 GLU 6 HB2 0.03 0.06 0.09 -0.04 2.09 2.23 1b6fA4 GLU 6 HB3 0.02 -0.04 0.18 -0.04 1.99 2.11 1b6fA4 GLU 6 HG2 0.04 -0.04 0.10 -0.04 2.34 2.40 1b6fA4 GLU 6 HG3 0.03 0.04 -0.22 -0.04 2.34 2.15 1b6fA4 THR 7 H 0.05 0.93 0.48 -0.55 8.28 9.18 1b6fA4 THR 7 HA 0.04 0.11 0.68 -0.75 4.39 4.47 1b6fA4 THR 7 HB 0.04 -0.04 0.09 -0.04 4.32 4.36 1b6fA4 THR 7 HG23 0.06 0.00 -0.22 -0.04 1.22 1.02 1b6fA4 GLU 8 H 0.03 0.23 0.22 -0.55 8.60 8.53 1b6fA4 GLU 8 HA 0.01 0.09 0.91 -0.75 4.29 4.55 1b6fA4 GLU 8 HB2 0.01 0.13 0.01 -0.04 2.09 2.20 1b6fA4 GLU 8 HB3 0.02 -0.04 -0.17 -0.04 1.99 1.76 1b6fA4 GLU 8 HG2 0.02 -0.10 0.04 -0.04 2.34 2.26 1b6fA4 GLU 8 HG3 0.02 -0.01 -0.09 -0.04 2.34 2.21 1b6fA4 THR 9 H 0.00 0.43 0.34 -0.55 8.28 8.51 1b6fA4 THR 9 HA 0.01 0.14 0.99 -0.75 4.39 4.77 1b6fA4 THR 9 HB 0.01 -0.03 0.10 -0.04 4.32 4.35 1b6fA4 THR 9 HG23 0.01 -0.01 0.05 -0.04 1.22 1.23 1b6fA4 THR 10 H 0.01 0.11 0.19 -0.55 8.28 8.04 1b6fA4 THR 10 HA 0.00 0.15 0.72 -0.75 4.39 4.51 1b6fA4 THR 10 HB 0.01 0.01 0.05 -0.04 4.32 4.34 1b6fA4 THR 10 HG23 0.01 0.01 0.01 -0.04 1.22 1.20 1b6fA4 SER 11 H 0.00 0.51 0.30 -0.55 8.46 8.73 1b6fA4 SER 11 HA 0.01 0.09 0.67 -0.75 4.49 4.51 1b6fA4 SER 11 HB2 0.00 0.00 -0.04 -0.04 3.95 3.87 1b6fA4 SER 11 HB3 0.02 -0.03 0.05 -0.04 3.93 3.93 1b6fA4 VAL 12 H 0.01 0.19 0.15 -0.55 8.24 8.05 1b6fA4 VAL 12 HA 0.01 0.03 0.54 -0.75 4.13 3.95 1b6fA4 VAL 12 HB 0.01 0.06 0.04 -0.04 2.12 2.19 1b6fA4 VAL 12 HG13 0.01 0.01 -0.00 -0.04 0.97 0.94 1b6fA4 VAL 12 HG23 0.01 0.00 -0.06 -0.04 0.95 0.86 1b6fA4 ILE 13 H 0.02 -0.09 -0.19 -0.55 8.25 7.43 1b6fA4 ILE 13 HA 0.02 0.13 0.42 -0.75 4.18 3.99 1b6fA4 ILE 13 HB 0.03 -0.08 0.00 -0.04 1.89 1.81 1b6fA4 ILE 13 HG12 0.03 -0.14 0.06 -0.04 1.49 1.40 1b6fA4 ILE 13 HG13 0.05 0.05 0.14 -0.04 1.21 1.40 1b6fA4 ILE 13 HG23 0.05 0.05 -0.08 -0.04 0.93 0.90 1b6fA4 ILE 13 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 1b6fA4 PRO 14 HA 0.00 0.21 0.38 -0.51 4.44 4.52 1b6fA4 PRO 14 HB2 0.01 -0.31 0.07 -0.04 2.28 2.02 1b6fA4 PRO 14 HB3 0.02 0.20 0.17 -0.04 2.02 2.37 1b6fA4 PRO 14 HG2 0.03 -0.16 0.09 -0.04 2.03 1.95 1b6fA4 PRO 14 HG3 0.02 0.13 0.11 -0.04 2.03 2.26 1b6fA4 PRO 14 HD2 0.02 0.08 0.19 -0.04 3.68 3.94 1b6fA4 PRO 14 HD3 0.02 0.28 0.23 -0.04 3.65 4.13 1b6fA4 ALA 15 H -0.05 0.22 0.07 -0.55 8.40 8.10 1b6fA4 ALA 15 HA -0.16 0.14 0.30 -0.75 4.34 3.86 1b6fA4 ALA 15 HB3 -0.27 0.03 -0.25 -0.04 1.41 0.89 1b6fA4 ALA 16 H -0.07 0.07 -0.12 -0.55 8.40 7.74 1b6fA4 ALA 16 HA -0.10 0.16 0.52 -0.75 4.34 4.17 1b6fA4 ALA 16 HB3 0.13 0.03 0.09 -0.04 1.41 1.61 1b6fA4 ARG 17 H 0.04 0.08 -0.11 -0.55 8.46 7.92 1b6fA4 ARG 17 HA 0.10 0.08 0.36 -0.75 4.34 4.12 1b6fA4 ARG 17 HB2 0.05 -0.07 0.12 -0.04 1.90 1.96 1b6fA4 ARG 17 HB3 0.06 0.11 -0.05 -0.04 1.80 1.88 1b6fA4 ARG 17 HG2 0.04 0.10 0.03 -0.04 1.67 1.80 1b6fA4 ARG 17 HG3 0.07 0.00 0.07 -0.04 1.67 1.77 1b6fA4 ARG 17 HD2 0.06 0.01 0.00 -0.04 3.22 3.25 1b6fA4 ARG 17 HD3 0.06 -0.10 0.02 -0.04 3.22 3.16 1b6fA4 LEU 18 H 0.03 0.21 -0.54 -0.55 8.37 7.53 1b6fA4 LEU 18 HA 0.14 0.10 0.36 -0.75 4.35 4.20 1b6fA4 LEU 18 HB2 0.05 0.05 -0.06 -0.04 1.64 1.64 1b6fA4 LEU 18 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.61 1b6fA4 LEU 18 HG 0.18 -0.01 -0.10 -0.04 1.64 1.67 1b6fA4 LEU 18 HD13 0.05 0.01 -0.16 -0.04 0.93 0.78 1b6fA4 LEU 18 HD23 -0.06 -0.00 -0.31 -0.04 0.89 0.48 1b6fA4 PHE 19 H 0.05 0.38 -0.36 -0.55 8.34 7.86 1b6fA4 PHE 19 HA -0.08 0.02 0.33 -0.75 4.62 4.14 1b6fA4 PHE 19 HB2 -0.53 0.13 0.22 -0.04 3.15 2.93 1b6fA4 PHE 19 HB3 -0.20 0.00 0.35 -0.04 3.06 3.17 1b6fA4 PHE 19 HD2 0.07 0.00 0.00 -0.04 7.28 7.32 1b6fA4 PHE 19 HE2 0.22 -0.02 -0.09 -0.04 7.38 7.45 1b6fA4 PHE 19 HZ -0.22 -0.04 -0.19 -0.04 7.32 6.83 1b6fA4 LYS 20 H 0.35 0.55 -0.02 -0.55 8.42 8.75 1b6fA4 LYS 20 HA 0.00 -0.07 0.42 -0.75 4.32 3.92 1b6fA4 LYS 20 HB2 0.23 0.24 0.17 -0.04 1.87 2.47 1b6fA4 LYS 20 HB3 0.12 0.05 -0.04 -0.04 1.79 1.89 1b6fA4 LYS 20 HG2 0.16 -0.00 0.05 -0.04 1.46 1.63 1b6fA4 LYS 20 HG3 0.40 -0.04 0.09 -0.04 1.46 1.86 1b6fA4 LYS 20 HD2 0.25 -0.01 0.04 -0.04 1.69 1.92 1b6fA4 LYS 20 HD3 0.19 0.04 0.00 -0.04 1.68 1.87 1b6fA4 LYS 20 HE2 0.10 -0.01 -0.01 -0.04 2.99 3.04 1b6fA4 LYS 20 HE3 0.10 0.02 -0.02 -0.04 2.99 3.05 1b6fA4 ALA 21 H 0.09 0.40 -0.42 -0.55 8.40 7.93 1b6fA4 ALA 21 HA 0.02 -0.00 0.36 -0.75 4.34 3.97 1b6fA4 ALA 21 HB3 0.19 0.03 0.08 -0.04 1.41 1.67 1b6fA4 PHE 22 H 0.06 0.56 -0.33 -0.55 8.34 8.08 1b6fA4 PHE 22 HA -0.10 0.07 0.53 -0.75 4.62 4.36 1b6fA4 PHE 22 HB2 -0.06 0.11 0.04 -0.04 3.15 3.20 1b6fA4 PHE 22 HB3 -0.19 -0.04 0.03 -0.04 3.06 2.82 1b6fA4 PHE 22 HD2 -0.11 -0.01 -0.14 -0.04 7.28 6.98 1b6fA4 PHE 22 HE2 0.08 -0.01 -0.10 -0.04 7.38 7.31 1b6fA4 PHE 22 HZ 0.09 -0.01 -0.12 -0.04 7.32 7.24 1b6fA4 ILE 23 H -0.26 0.58 -0.08 -0.55 8.25 7.95 1b6fA4 ILE 23 HA -0.62 0.17 0.87 -0.75 4.18 3.85 1b6fA4 ILE 23 HB -0.99 0.13 0.08 -0.04 1.89 1.06 1b6fA4 ILE 23 HG12 -0.61 -0.05 -0.09 -0.04 1.49 0.70 1b6fA4 ILE 23 HG13 -0.84 0.09 -0.17 -0.04 1.21 0.24 1b6fA4 ILE 23 HG23 -0.35 -0.02 -0.13 -0.04 0.93 0.39 1b6fA4 ILE 23 HD13 -0.72 -0.02 -0.12 -0.04 0.88 -0.02 1b6fA4 LEU 24 H -0.24 0.18 0.27 -0.55 8.37 8.03 1b6fA4 LEU 24 HA -0.02 0.03 0.42 -0.75 4.35 4.02 1b6fA4 LEU 24 HB2 0.00 -0.08 0.34 -0.04 1.64 1.87 1b6fA4 LEU 24 HB3 0.01 0.01 -0.02 -0.04 1.64 1.59 1b6fA4 LEU 24 HG 0.07 0.02 0.10 -0.04 1.64 1.80 1b6fA4 LEU 24 HD13 0.23 -0.02 0.05 -0.04 0.93 1.14 1b6fA4 LEU 24 HD23 0.04 -0.00 0.01 -0.04 0.89 0.89 1b6fA4 ASP 25 H -0.13 0.30 -0.38 -0.55 8.40 7.64 1b6fA4 ASP 25 HA -0.10 0.16 0.78 -0.75 4.63 4.72 1b6fA4 ASP 25 HB2 -0.05 -0.01 0.03 -0.04 2.71 2.64 1b6fA4 ASP 25 HB3 -0.12 0.05 0.10 -0.04 2.70 2.69 1b6fA4 GLY 26 H -0.27 0.18 -0.76 -0.55 8.43 7.03 1b6fA4 GLY 26 HA2 -0.39 0.06 0.37 -0.51 4.01 3.55 1b6fA4 GLY 26 HA3 -0.60 0.29 0.23 -0.51 4.01 3.43 1b6fA4 ASP 27 H -0.36 0.22 -0.19 -0.55 8.40 7.51 1b6fA4 ASP 27 HA -0.40 0.06 0.25 -0.75 4.63 3.78 1b6fA4 ASP 27 HB2 -0.15 0.05 -0.04 -0.04 2.71 2.53 1b6fA4 ASP 27 HB3 -0.22 -0.00 -0.00 -0.04 2.70 2.44 1b6fA4 ASN 28 H -0.18 0.05 -0.88 -0.55 8.53 6.97 1b6fA4 ASN 28 HA -0.08 0.12 0.61 -0.75 4.76 4.65 1b6fA4 ASN 28 HB2 -0.10 0.08 0.10 -0.04 2.88 2.92 1b6fA4 ASN 28 HB3 -0.06 -0.02 -0.00 -0.04 2.79 2.66 1b6fA4 ASN 28 HD21 -0.05 -0.00 0.02 -0.04 7.03 6.95 1b6fA4 ASN 28 HD22 -0.05 -0.01 -0.01 -0.04 7.74 7.63 1b6fA4 LEU 29 H -0.16 0.97 0.19 -0.55 8.37 8.82 1b6fA4 LEU 29 HA -0.19 -0.03 0.47 -0.75 4.35 3.84 1b6fA4 LEU 29 HB2 -0.25 0.34 0.13 -0.04 1.64 1.81 1b6fA4 LEU 29 HB3 -0.28 -0.04 -0.06 -0.04 1.64 1.22 1b6fA4 LEU 29 HG -0.62 -0.09 0.05 -0.04 1.64 0.93 1b6fA4 LEU 29 HD13 -0.28 -0.02 -0.03 -0.04 0.93 0.56 1b6fA4 LEU 29 HD23 -0.99 -0.00 -0.08 -0.04 0.89 -0.22 1b6fA4 PHE 30 H 0.08 0.75 -0.13 -0.55 8.34 8.49 1b6fA4 PHE 30 HA -0.25 -0.06 0.29 -0.75 4.62 3.85 1b6fA4 PHE 30 HB2 -0.21 0.16 0.01 -0.04 3.15 3.07 1b6fA4 PHE 30 HB3 -0.20 -0.01 -0.13 -0.04 3.06 2.69 1b6fA4 PHE 30 HD2 -0.32 -0.02 -0.05 -0.04 7.28 6.85 1b6fA4 PHE 30 HE2 -0.59 -0.02 -0.06 -0.04 7.38 6.67 1b6fA4 PHE 30 HZ -0.07 -0.05 -0.08 -0.04 7.32 7.08 1b6fA4 PRO 31 HA -0.06 0.23 0.23 -0.51 4.44 4.33 1b6fA4 PRO 31 HB2 -0.04 -0.03 0.00 -0.04 2.28 2.16 1b6fA4 PRO 31 HB3 -0.05 0.10 -0.13 -0.04 2.02 1.90 1b6fA4 PRO 31 HG2 -0.05 0.11 -0.05 -0.04 2.03 2.00 1b6fA4 PRO 31 HG3 -0.05 -0.01 0.01 -0.04 2.03 1.94 1b6fA4 PRO 31 HD2 -0.01 -0.05 -0.73 -0.04 3.68 2.84 1b6fA4 PRO 31 HD3 0.05 0.05 -0.10 -0.04 3.65 3.61 1b6fA4 LYS 32 H -0.07 0.16 -1.06 -0.55 8.42 6.89 1b6fA4 LYS 32 HA -0.05 0.08 0.67 -0.75 4.32 4.27 1b6fA4 LYS 32 HB2 -0.07 0.31 0.12 -0.04 1.87 2.18 1b6fA4 LYS 32 HB3 -0.13 -0.14 0.28 -0.04 1.79 1.75 1b6fA4 LYS 32 HG2 -0.05 -0.05 -0.07 -0.04 1.46 1.24 1b6fA4 LYS 32 HG3 -0.04 -0.01 0.00 -0.04 1.46 1.37 1b6fA4 LYS 32 HD2 0.00 -0.06 -0.04 -0.04 1.69 1.55 1b6fA4 LYS 32 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.59 1b6fA4 LYS 32 HE2 -0.05 0.07 -0.17 -0.04 2.99 2.79 1b6fA4 LYS 32 HE3 -0.10 -0.02 -0.14 -0.04 2.99 2.69 1b6fA4 VAL 33 H -0.15 0.54 0.20 -0.55 8.24 8.28 1b6fA4 VAL 33 HA -0.07 0.08 0.60 -0.75 4.13 3.98 1b6fA4 VAL 33 HB -0.09 -0.04 0.06 -0.04 2.12 2.02 1b6fA4 VAL 33 HG13 -0.12 -0.01 -0.04 -0.04 0.97 0.76 1b6fA4 VAL 33 HG23 -0.26 -0.00 -0.12 -0.04 0.95 0.53 1b6fA4 ALA 34 H -0.13 0.28 -0.49 -0.55 8.40 7.52 1b6fA4 ALA 34 HA -0.12 0.02 0.69 -0.75 4.34 4.18 1b6fA4 ALA 34 HB3 -0.29 -0.03 0.09 -0.04 1.41 1.14 1b6fA4 PRO 35 HA -0.07 0.29 0.51 -0.51 4.44 4.66 1b6fA4 PRO 35 HB2 -0.04 -0.07 -0.01 -0.04 2.28 2.12 1b6fA4 PRO 35 HB3 -0.05 0.32 0.15 -0.04 2.02 2.40 1b6fA4 PRO 35 HG2 -0.04 -0.09 -0.02 -0.04 2.03 1.84 1b6fA4 PRO 35 HG3 -0.04 0.11 0.02 -0.04 2.03 2.08 1b6fA4 PRO 35 HD2 -0.07 0.04 -0.17 -0.04 3.68 3.44 1b6fA4 PRO 35 HD3 -0.07 0.30 -0.48 -0.04 3.65 3.36 1b6fA4 GLN 36 H -0.06 0.12 -0.27 -0.55 8.47 7.70 1b6fA4 GLN 36 HA -0.02 0.06 0.36 -0.75 4.36 4.01 1b6fA4 GLN 36 HB2 -0.04 -0.01 -0.05 -0.04 2.15 2.01 1b6fA4 GLN 36 HB3 -0.02 -0.02 0.03 -0.04 2.02 1.97 1b6fA4 GLN 36 HG2 -0.03 -0.02 -0.06 -0.04 2.40 2.24 1b6fA4 GLN 36 HG3 -0.03 0.02 -0.01 -0.04 2.39 2.33 1b6fA4 GLN 36 HE21 -0.01 0.05 -0.09 -0.04 6.97 6.88 1b6fA4 GLN 36 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.58 1b6fA4 ALA 37 H -0.09 0.18 -0.63 -0.55 8.40 7.31 1b6fA4 ALA 37 HA -0.01 0.08 0.66 -0.75 4.34 4.32 1b6fA4 ALA 37 HB3 -0.14 -0.01 0.00 -0.04 1.41 1.22 1b6fA4 ILE 38 H -0.17 0.40 0.04 -0.55 8.25 7.98 1b6fA4 ILE 38 HA -0.48 0.13 0.88 -0.75 4.18 3.96 1b6fA4 ILE 38 HB -0.13 0.02 -0.05 -0.04 1.89 1.68 1b6fA4 ILE 38 HG12 -0.15 -0.02 -0.10 -0.04 1.49 1.19 1b6fA4 ILE 38 HG13 -0.65 0.08 -0.17 -0.04 1.21 0.43 1b6fA4 ILE 38 HG23 -0.12 0.01 -0.26 -0.04 0.93 0.52 1b6fA4 ILE 38 HD13 -0.21 -0.03 -0.15 -0.04 0.88 0.44 1b6fA4 SER 39 H -0.22 0.63 0.26 -0.55 8.46 8.58 1b6fA4 SER 39 HA -0.05 0.15 0.54 -0.75 4.49 4.37 1b6fA4 SER 39 HB2 -0.02 -0.04 -0.57 -0.04 3.95 3.28 1b6fA4 SER 39 HB3 -0.02 -0.13 -0.15 -0.04 3.93 3.58 1b6fA4 SER 40 H -0.10 0.27 0.23 -0.55 8.46 8.32 1b6fA4 SER 40 HA -0.05 0.23 0.65 -0.75 4.49 4.56 1b6fA4 SER 40 HB2 -0.03 -0.09 -0.13 -0.04 3.95 3.65 1b6fA4 SER 40 HB3 -0.03 -0.04 0.03 -0.04 3.93 3.85 1b6fA4 VAL 41 H -0.05 0.19 0.09 -0.55 8.24 7.93 1b6fA4 VAL 41 HA -0.05 0.24 0.80 -0.75 4.13 4.37 1b6fA4 VAL 41 HB -0.10 0.11 -0.14 -0.04 2.12 1.94 1b6fA4 VAL 41 HG13 -0.09 -0.01 0.05 -0.04 0.97 0.89 1b6fA4 VAL 41 HG23 -0.11 -0.02 -0.19 -0.04 0.95 0.59 1b6fA4 GLU 42 H -0.02 0.80 0.30 -0.55 8.60 9.13 1b6fA4 GLU 42 HA -0.02 0.18 0.96 -0.75 4.29 4.65 1b6fA4 GLU 42 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.07 1b6fA4 GLU 42 HB3 -0.00 -0.07 0.02 -0.04 1.99 1.89 1b6fA4 GLU 42 HG2 -0.02 0.04 0.12 -0.04 2.34 2.44 1b6fA4 GLU 42 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.28 1b6fA4 ASN 43 H -0.01 0.18 0.17 -0.55 8.53 8.31 1b6fA4 ASN 43 HA -0.00 0.09 0.98 -0.75 4.76 5.08 1b6fA4 ASN 43 HB2 -0.01 -0.04 0.17 -0.04 2.88 2.96 1b6fA4 ASN 43 HB3 -0.00 0.09 0.01 -0.04 2.79 2.84 1b6fA4 ASN 43 HD21 -0.02 -0.02 -0.17 -0.04 7.03 6.78 1b6fA4 ASN 43 HD22 -0.03 -0.05 -0.28 -0.04 7.74 7.34 1b6fA4 ILE 44 H 0.01 0.45 0.37 -0.55 8.25 8.52 1b6fA4 ILE 44 HA 0.01 0.07 0.58 -0.75 4.18 4.08 1b6fA4 ILE 44 HB 0.02 -0.05 -0.03 -0.04 1.89 1.78 1b6fA4 ILE 44 HG12 0.02 -0.04 -0.05 -0.04 1.49 1.37 1b6fA4 ILE 44 HG13 0.03 -0.00 -0.11 -0.04 1.21 1.08 1b6fA4 ILE 44 HG23 0.01 -0.01 -0.03 -0.04 0.93 0.87 1b6fA4 ILE 44 HD13 0.01 0.01 -0.15 -0.04 0.88 0.71 1b6fA4 GLU 45 H 0.01 0.56 0.33 -0.55 8.60 8.95 1b6fA4 GLU 45 HA 0.01 0.17 0.66 -0.75 4.29 4.37 1b6fA4 GLU 45 HB2 0.01 0.13 -0.12 -0.04 2.09 2.07 1b6fA4 GLU 45 HB3 0.01 -0.06 0.00 -0.04 1.99 1.90 1b6fA4 GLU 45 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 1b6fA4 GLU 45 HG3 0.01 -0.05 0.17 -0.04 2.34 2.43 1b6fA4 GLY 46 H 0.01 0.13 0.14 -0.55 8.43 8.16 1b6fA4 GLY 46 HA2 0.02 0.06 0.34 -0.51 4.01 3.92 1b6fA4 GLY 46 HA3 0.02 -0.04 0.44 -0.51 4.01 3.93 1b6fA4 ASN 47 H 0.03 0.07 0.06 -0.55 8.53 8.14 1b6fA4 ASN 47 HA 0.02 0.30 0.81 -0.75 4.76 5.13 1b6fA4 ASN 47 HB2 0.02 0.04 -0.08 -0.04 2.88 2.82 1b6fA4 ASN 47 HB3 0.03 -0.05 0.09 -0.04 2.79 2.82 1b6fA4 ASN 47 HD21 0.01 0.06 0.05 -0.04 7.03 7.10 1b6fA4 ASN 47 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1b6fA4 GLY 48 H 0.03 0.18 -0.16 -0.55 8.43 7.93 1b6fA4 GLY 48 HA2 0.06 0.05 0.26 -0.51 4.01 3.86 1b6fA4 GLY 48 HA3 0.06 0.17 0.52 -0.51 4.01 4.25 1b6fA4 GLY 49 H 0.05 -0.20 -0.26 -0.55 8.43 7.47 1b6fA4 GLY 49 HA2 0.10 0.20 0.66 -0.51 4.01 4.46 1b6fA4 GLY 49 HA3 0.06 0.03 0.25 -0.51 4.01 3.84 1b6fA4 PRO 50 HA -0.01 0.02 0.15 -0.51 4.44 4.10 1b6fA4 PRO 50 HB2 0.01 0.14 0.12 -0.04 2.28 2.51 1b6fA4 PRO 50 HB3 0.01 -0.16 0.22 -0.04 2.02 2.05 1b6fA4 PRO 50 HG2 0.03 0.05 0.18 -0.04 2.03 2.25 1b6fA4 PRO 50 HG3 0.03 0.06 0.17 -0.04 2.03 2.25 1b6fA4 PRO 50 HD2 0.05 0.08 0.20 -0.04 3.68 3.97 1b6fA4 PRO 50 HD3 0.07 0.13 0.22 -0.04 3.65 4.03 1b6fA4 GLY 51 H -0.01 0.21 0.00 -0.55 8.43 8.09 1b6fA4 GLY 51 HA2 0.00 0.11 0.38 -0.51 4.01 4.00 1b6fA4 GLY 51 HA3 0.01 0.14 0.79 -0.51 4.01 4.44 1b6fA4 THR 52 H 0.01 0.30 -0.23 -0.55 8.28 7.81 1b6fA4 THR 52 HA 0.02 -0.02 0.26 -0.75 4.39 3.89 1b6fA4 THR 52 HB 0.02 0.25 0.08 -0.04 4.32 4.63 1b6fA4 THR 52 HG23 0.02 0.13 -0.14 -0.04 1.22 1.18 1b6fA4 ILE 53 H 0.01 0.51 0.11 -0.55 8.25 8.33 1b6fA4 ILE 53 HA 0.02 0.21 0.98 -0.75 4.18 4.64 1b6fA4 ILE 53 HB 0.02 -0.14 0.12 -0.04 1.89 1.84 1b6fA4 ILE 53 HG12 0.02 0.14 -0.35 -0.04 1.49 1.26 1b6fA4 ILE 53 HG13 0.01 -0.06 -0.15 -0.04 1.21 0.98 1b6fA4 ILE 53 HG23 0.03 0.01 -0.08 -0.04 0.93 0.84 1b6fA4 ILE 53 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 1b6fA4 LYS 54 H 0.03 0.54 0.22 -0.55 8.42 8.65 1b6fA4 LYS 54 HA 0.01 -0.25 1.09 -0.75 4.32 4.42 1b6fA4 LYS 54 HB2 -0.01 0.06 -0.34 -0.04 1.87 1.53 1b6fA4 LYS 54 HB3 -0.00 -0.12 -0.41 -0.04 1.79 1.22 1b6fA4 LYS 54 HG2 0.00 0.19 0.14 -0.04 1.46 1.75 1b6fA4 LYS 54 HG3 -0.02 0.02 -0.33 -0.04 1.46 1.08 1b6fA4 LYS 54 HD2 -0.07 0.00 -0.16 -0.04 1.69 1.42 1b6fA4 LYS 54 HD3 -0.03 -0.06 -0.20 -0.04 1.68 1.35 1b6fA4 LYS 54 HE2 0.01 -0.11 -0.18 -0.04 2.99 2.67 1b6fA4 LYS 54 HE3 0.00 0.15 -0.10 -0.04 2.99 3.00 1b6fA4 LYS 55 H 0.02 0.30 0.31 -0.55 8.42 8.49 1b6fA4 LYS 55 HA 0.08 0.15 0.87 -0.75 4.32 4.66 1b6fA4 LYS 55 HB2 0.04 -0.06 0.10 -0.04 1.87 1.90 1b6fA4 LYS 55 HB3 0.02 -0.09 0.21 -0.04 1.79 1.89 1b6fA4 LYS 55 HG2 0.03 -0.07 -0.10 -0.04 1.46 1.28 1b6fA4 LYS 55 HG3 0.11 0.20 -0.15 -0.04 1.46 1.58 1b6fA4 LYS 55 HD2 0.15 0.03 -0.22 -0.04 1.69 1.61 1b6fA4 LYS 55 HD3 0.06 -0.06 -0.05 -0.04 1.68 1.59 1b6fA4 LYS 55 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.82 1b6fA4 LYS 55 HE3 0.01 0.01 -0.11 -0.04 2.99 2.86 1b6fA4 ILE 56 H 0.11 0.66 0.49 -0.55 8.25 8.96 1b6fA4 ILE 56 HA -0.03 0.16 0.99 -0.75 4.18 4.55 1b6fA4 ILE 56 HB 0.18 -0.07 0.18 -0.04 1.89 2.13 1b6fA4 ILE 56 HG12 -0.06 -0.07 -0.06 -0.04 1.49 1.27 1b6fA4 ILE 56 HG13 0.00 -0.07 -0.32 -0.04 1.21 0.78 1b6fA4 ILE 56 HG23 -0.23 0.04 -0.00 -0.04 0.93 0.70 1b6fA4 ILE 56 HD13 0.07 0.04 0.01 -0.04 0.88 0.96 1b6fA4 SER 57 H -0.04 0.40 0.13 -0.55 8.46 8.41 1b6fA4 SER 57 HA 0.20 -0.00 0.70 -0.75 4.49 4.63 1b6fA4 SER 57 HB2 -0.02 -0.16 0.18 -0.04 3.95 3.91 1b6fA4 SER 57 HB3 0.04 0.10 0.03 -0.04 3.93 4.06 1b6fA4 PHE 58 H 0.35 0.05 0.20 -0.55 8.34 8.38 1b6fA4 PHE 58 HA 0.04 0.17 0.96 -0.75 4.62 5.03 1b6fA4 PHE 58 HB2 0.07 -0.23 -0.32 -0.04 3.15 2.63 1b6fA4 PHE 58 HB3 0.03 0.14 -0.01 -0.04 3.06 3.18 1b6fA4 PHE 58 HD2 0.04 0.03 -0.01 -0.04 7.28 7.29 1b6fA4 PHE 58 HE2 0.03 -0.05 -0.06 -0.04 7.38 7.25 1b6fA4 PHE 58 HZ 0.04 -0.07 -0.08 -0.04 7.32 7.16 1b6fA4 PRO 59 HA 0.06 0.02 0.35 -0.51 4.44 4.36 1b6fA4 PRO 59 HB2 0.06 -0.06 0.12 -0.04 2.28 2.35 1b6fA4 PRO 59 HB3 0.03 0.08 -0.02 -0.04 2.02 2.07 1b6fA4 PRO 59 HG2 0.12 -0.00 0.02 -0.04 2.03 2.12 1b6fA4 PRO 59 HG3 0.05 0.30 -0.16 -0.04 2.03 2.18 1b6fA4 PRO 59 HD2 0.37 0.03 0.23 -0.04 3.68 4.27 1b6fA4 PRO 59 HD3 -0.00 0.14 -0.02 -0.04 3.65 3.72 1b6fA4 GLU 60 H 0.05 0.06 0.10 -0.55 8.60 8.27 1b6fA4 GLU 60 HA 0.07 0.16 0.51 -0.75 4.29 4.28 1b6fA4 GLU 60 HB2 0.04 -0.00 0.13 -0.04 2.09 2.22 1b6fA4 GLU 60 HB3 0.04 0.01 0.04 -0.04 1.99 2.05 1b6fA4 GLU 60 HG2 0.03 -0.07 0.08 -0.04 2.34 2.33 1b6fA4 GLU 60 HG3 0.03 0.09 0.06 -0.04 2.34 2.49 1b6fA4 GLY 61 H 0.07 0.14 0.06 -0.55 8.43 8.15 1b6fA4 GLY 61 HA2 0.11 -0.04 0.34 -0.51 4.01 3.91 1b6fA4 GLY 61 HA3 0.16 0.25 0.82 -0.51 4.01 4.73 1b6fA4 PHE 62 H 0.21 0.23 -0.24 -0.55 8.34 7.99 1b6fA4 PHE 62 HA -0.01 0.17 0.80 -0.75 4.62 4.82 1b6fA4 PHE 62 HB2 -0.01 0.02 -0.17 -0.04 3.15 2.95 1b6fA4 PHE 62 HB3 -0.00 0.02 -0.07 -0.04 3.06 2.97 1b6fA4 PHE 62 HD2 0.00 0.02 -0.28 -0.04 7.28 6.99 1b6fA4 PHE 62 HE2 -0.01 -0.04 -0.01 -0.04 7.38 7.28 1b6fA4 PHE 62 HZ -0.02 -0.07 -0.01 -0.04 7.32 7.18 1b6fA4 PRO 63 HA -0.11 0.09 0.46 -0.51 4.44 4.37 1b6fA4 PRO 63 HB2 0.01 0.06 0.02 -0.04 2.28 2.33 1b6fA4 PRO 63 HB3 -0.05 0.02 0.10 -0.04 2.02 2.04 1b6fA4 PRO 63 HG2 0.25 -0.02 0.16 -0.04 2.03 2.37 1b6fA4 PRO 63 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 1b6fA4 PRO 63 HD2 0.24 0.15 0.20 -0.04 3.68 4.23 1b6fA4 PRO 63 HD3 -0.37 0.14 0.19 -0.04 3.65 3.56 1b6fA4 PHE 64 H 0.26 0.13 0.02 -0.55 8.34 8.20 1b6fA4 PHE 64 HA -0.06 0.15 0.88 -0.75 4.62 4.84 1b6fA4 PHE 64 HB2 -0.04 -0.04 0.04 -0.04 3.15 3.08 1b6fA4 PHE 64 HB3 -0.19 -0.06 -0.08 -0.04 3.06 2.69 1b6fA4 PHE 64 HD2 -0.14 -0.05 -0.01 -0.04 7.28 7.04 1b6fA4 PHE 64 HE2 0.08 -0.02 -0.02 -0.04 7.38 7.38 1b6fA4 PHE 64 HZ 0.05 -0.03 -0.02 -0.04 7.32 7.28 1b6fA4 LYS 65 H -0.09 0.02 0.19 -0.55 8.42 7.98 1b6fA4 LYS 65 HA -0.17 0.13 0.75 -0.75 4.32 4.28 1b6fA4 LYS 65 HB2 0.12 0.02 -0.07 -0.04 1.87 1.89 1b6fA4 LYS 65 HB3 0.15 0.02 -0.07 -0.04 1.79 1.85 1b6fA4 LYS 65 HG2 0.09 -0.04 -0.72 -0.04 1.46 0.75 1b6fA4 LYS 65 HG3 0.10 0.09 -0.24 -0.04 1.46 1.36 1b6fA4 LYS 65 HD2 -0.29 -0.03 0.07 -0.04 1.69 1.39 1b6fA4 LYS 65 HD3 -0.16 0.02 0.05 -0.04 1.68 1.55 1b6fA4 LYS 65 HE2 -0.24 -0.08 -0.08 -0.04 2.99 2.55 1b6fA4 LYS 65 HE3 0.02 0.10 -0.15 -0.04 2.99 2.92 1b6fA4 TYR 66 H 0.13 -0.04 0.25 -0.55 8.29 8.08 1b6fA4 TYR 66 HA 0.38 0.13 0.65 -0.75 4.56 4.97 1b6fA4 TYR 66 HB2 0.13 0.06 0.13 -0.04 3.06 3.34 1b6fA4 TYR 66 HB3 0.13 0.00 0.26 -0.04 2.98 3.33 1b6fA4 TYR 66 HD2 0.09 0.06 -0.20 -0.04 7.15 7.06 1b6fA4 TYR 66 HE2 0.08 0.04 -0.03 -0.04 6.85 6.89 1b6fA4 VAL 67 H 0.38 0.66 0.41 -0.55 8.24 9.14 1b6fA4 VAL 67 HA 0.17 0.21 0.76 -0.75 4.13 4.51 1b6fA4 VAL 67 HB -0.02 -0.10 0.02 -0.04 2.12 1.98 1b6fA4 VAL 67 HG13 0.20 0.11 -0.05 -0.04 0.97 1.19 1b6fA4 VAL 67 HG23 0.08 0.00 -0.32 -0.04 0.95 0.67 1b6fA4 LYS 68 H 0.11 0.44 0.18 -0.55 8.42 8.59 1b6fA4 LYS 68 HA 0.10 0.10 0.82 -0.75 4.32 4.59 1b6fA4 LYS 68 HB2 0.08 -0.19 0.33 -0.04 1.87 2.05 1b6fA4 LYS 68 HB3 0.06 0.01 0.03 -0.04 1.79 1.84 1b6fA4 LYS 68 HG2 0.08 0.02 -0.03 -0.04 1.46 1.48 1b6fA4 LYS 68 HG3 0.11 0.08 -0.00 -0.04 1.46 1.61 1b6fA4 LYS 68 HD2 0.06 0.05 0.01 -0.04 1.69 1.76 1b6fA4 LYS 68 HD3 0.05 -0.07 0.02 -0.04 1.68 1.63 1b6fA4 LYS 68 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.93 1b6fA4 LYS 68 HE3 0.04 -0.02 -0.08 -0.04 2.99 2.89 1b6fA4 ASP 69 H 0.07 -0.26 0.15 -0.55 8.40 7.82 1b6fA4 ASP 69 HA 0.09 -0.12 0.73 -0.75 4.63 4.57 1b6fA4 ASP 69 HB2 0.12 0.09 -0.75 -0.04 2.71 2.12 1b6fA4 ASP 69 HB3 0.12 0.06 0.03 -0.04 2.70 2.87 1b6fA4 ARG 70 H 0.06 0.27 0.23 -0.55 8.46 8.48 1b6fA4 ARG 70 HA 0.04 0.18 0.97 -0.75 4.34 4.77 1b6fA4 ARG 70 HB2 0.02 0.17 0.04 -0.04 1.90 2.10 1b6fA4 ARG 70 HB3 0.03 -0.14 -0.01 -0.04 1.80 1.64 1b6fA4 ARG 70 HG2 0.02 -0.06 0.01 -0.04 1.67 1.59 1b6fA4 ARG 70 HG3 0.01 0.13 -0.28 -0.04 1.67 1.48 1b6fA4 ARG 70 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.12 1b6fA4 ARG 70 HD3 -0.01 -0.05 -0.08 -0.04 3.22 3.04 1b6fA4 VAL 71 H 0.02 0.73 0.22 -0.55 8.24 8.66 1b6fA4 VAL 71 HA 0.01 0.10 0.75 -0.75 4.13 4.23 1b6fA4 VAL 71 HB -0.01 -0.33 0.26 -0.04 2.12 1.99 1b6fA4 VAL 71 HG13 -0.12 0.03 -0.10 -0.04 0.97 0.74 1b6fA4 VAL 71 HG23 0.01 0.05 -0.07 -0.04 0.95 0.90 1b6fA4 ASP 72 H -0.10 1.02 0.44 -0.55 8.40 9.21 1b6fA4 ASP 72 HA -0.04 0.15 0.73 -0.75 4.63 4.71 1b6fA4 ASP 72 HB2 -0.10 -0.04 -0.30 -0.04 2.71 2.23 1b6fA4 ASP 72 HB3 -0.11 -0.14 -0.14 -0.04 2.70 2.27 1b6fA4 GLU 73 H -0.09 0.19 0.18 -0.55 8.60 8.34 1b6fA4 GLU 73 HA -0.01 0.11 0.80 -0.75 4.29 4.43 1b6fA4 GLU 73 HB2 -0.02 -0.04 -0.25 -0.04 2.09 1.73 1b6fA4 GLU 73 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 1b6fA4 GLU 73 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.25 1b6fA4 GLU 73 HG3 0.01 0.02 0.14 -0.04 2.34 2.47 1b6fA4 VAL 74 H 0.02 0.13 0.16 -0.55 8.24 8.01 1b6fA4 VAL 74 HA 0.08 0.33 1.09 -0.75 4.13 4.88 1b6fA4 VAL 74 HB 0.08 -0.09 0.11 -0.04 2.12 2.18 1b6fA4 VAL 74 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.87 1b6fA4 VAL 74 HG23 0.08 0.02 -0.10 -0.04 0.95 0.91 1b6fA4 ASP 75 H 0.12 0.48 0.25 -0.55 8.40 8.71 1b6fA4 ASP 75 HA 0.08 0.12 0.78 -0.75 4.63 4.85 1b6fA4 ASP 75 HB2 0.05 0.16 -0.32 -0.04 2.71 2.55 1b6fA4 ASP 75 HB3 0.03 -0.22 0.10 -0.04 2.70 2.57 1b6fA4 HIS 76 H 0.23 0.25 0.13 -0.55 8.41 8.47 1b6fA4 HIS 76 HA 0.14 0.15 0.58 -0.75 4.63 4.76 1b6fA4 HIS 76 HB2 0.07 0.01 0.10 -0.04 3.26 3.40 1b6fA4 HIS 76 HB3 0.14 0.05 0.16 -0.04 3.20 3.51 1b6fA4 HIS 76 HD2 0.13 -0.00 -0.02 -0.04 6.97 7.04 1b6fA4 HIS 76 HE1 0.12 0.04 -0.04 -0.04 7.75 7.84 1b6fA4 THR 77 H -0.08 -0.08 -0.35 -0.55 8.28 7.22 1b6fA4 THR 77 HA -0.31 0.26 0.90 -0.75 4.39 4.49 1b6fA4 THR 77 HB -0.07 -0.09 0.12 -0.04 4.32 4.23 1b6fA4 THR 77 HG23 -0.14 0.03 -0.15 -0.04 1.22 0.92 1b6fA4 ASN 78 H -0.17 -0.03 0.00 -0.55 8.53 7.79 1b6fA4 ASN 78 HA -0.27 0.19 0.57 -0.75 4.76 4.49 1b6fA4 ASN 78 HB2 -0.08 -0.09 0.09 -0.04 2.88 2.75 1b6fA4 ASN 78 HB3 -0.04 0.05 0.01 -0.04 2.79 2.76 1b6fA4 ASN 78 HD21 -0.11 -0.07 -0.11 -0.04 7.03 6.70 1b6fA4 ASN 78 HD22 -0.07 0.02 -0.03 -0.04 7.74 7.63 1b6fA4 PHE 79 H -0.58 0.00 -0.79 -0.55 8.34 6.42 1b6fA4 PHE 79 HA -0.63 0.03 0.31 -0.75 4.62 3.57 1b6fA4 PHE 79 HB2 -0.08 0.07 -0.29 -0.04 3.15 2.81 1b6fA4 PHE 79 HB3 -0.00 -0.17 0.33 -0.04 3.06 3.18 1b6fA4 PHE 79 HD2 -0.97 -0.04 0.08 -0.04 7.28 6.31 1b6fA4 PHE 79 HE2 -0.27 -0.07 0.02 -0.04 7.38 7.02 1b6fA4 PHE 79 HZ -0.10 -0.08 -0.03 -0.04 7.32 7.07 1b6fA4 LYS 80 H 0.17 0.24 -0.00 -0.55 8.42 8.28 1b6fA4 LYS 80 HA 0.17 0.31 1.08 -0.75 4.32 5.13 1b6fA4 LYS 80 HB2 0.06 0.09 -0.18 -0.04 1.87 1.80 1b6fA4 LYS 80 HB3 0.07 -0.14 0.01 -0.04 1.79 1.69 1b6fA4 LYS 80 HG2 0.05 0.04 -0.22 -0.04 1.46 1.29 1b6fA4 LYS 80 HG3 0.07 0.04 -0.03 -0.04 1.46 1.50 1b6fA4 LYS 80 HD2 0.03 0.04 -0.07 -0.04 1.69 1.65 1b6fA4 LYS 80 HD3 0.02 -0.05 -0.10 -0.04 1.68 1.50 1b6fA4 LYS 80 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 1b6fA4 LYS 80 HE3 0.02 0.01 -0.07 -0.04 2.99 2.91 1b6fA4 TYR 81 H 0.24 0.82 0.34 -0.55 8.29 9.13 1b6fA4 TYR 81 HA 0.07 0.13 1.03 -0.75 4.56 5.04 1b6fA4 TYR 81 HB2 0.06 -0.05 -0.15 -0.04 3.06 2.88 1b6fA4 TYR 81 HB3 0.08 0.02 0.14 -0.04 2.98 3.19 1b6fA4 TYR 81 HD2 0.08 -0.05 -0.05 -0.04 7.15 7.09 1b6fA4 TYR 81 HE2 -0.01 0.03 -0.10 -0.04 6.85 6.73 1b6fA4 ASN 82 H -0.21 0.41 0.23 -0.55 8.53 8.41 1b6fA4 ASN 82 HA -0.12 0.23 1.08 -0.75 4.76 5.20 1b6fA4 ASN 82 HB2 -0.09 -0.26 0.21 -0.04 2.88 2.70 1b6fA4 ASN 82 HB3 -0.13 0.21 0.17 -0.04 2.79 2.99 1b6fA4 ASN 82 HD21 -0.03 0.00 -0.05 -0.04 7.03 6.91 1b6fA4 ASN 82 HD22 0.00 0.01 -0.07 -0.04 7.74 7.64 1b6fA4 TYR 83 H -0.60 0.61 0.31 -0.55 8.29 8.06 1b6fA4 TYR 83 HA -0.13 -0.21 1.05 -0.75 4.56 4.52 1b6fA4 TYR 83 HB2 -0.05 0.22 -0.12 -0.04 3.06 3.07 1b6fA4 TYR 83 HB3 -0.24 -0.04 -0.25 -0.04 2.98 2.41 1b6fA4 TYR 83 HD2 -0.03 0.03 -0.31 -0.04 7.15 6.80 1b6fA4 TYR 83 HE2 0.13 0.01 -0.13 -0.04 6.85 6.82 1b6fA4 SER 84 H 0.02 0.45 0.10 -0.55 8.46 8.49 1b6fA4 SER 84 HA -0.12 0.13 0.93 -0.75 4.49 4.68 1b6fA4 SER 84 HB2 -0.02 -0.07 -0.04 -0.04 3.95 3.78 1b6fA4 SER 84 HB3 -0.07 0.03 0.06 -0.04 3.93 3.91 1b6fA4 VAL 85 H -0.06 0.59 0.40 -0.55 8.24 8.62 1b6fA4 VAL 85 HA 0.08 0.03 0.85 -0.75 4.13 4.34 1b6fA4 VAL 85 HB -0.02 -0.06 0.34 -0.04 2.12 2.34 1b6fA4 VAL 85 HG13 0.02 0.02 -0.14 -0.04 0.97 0.84 1b6fA4 VAL 85 HG23 0.09 0.01 -0.09 -0.04 0.95 0.91 1b6fA4 ILE 86 H 0.04 -0.07 0.17 -0.55 8.25 7.84 1b6fA4 ILE 86 HA -0.00 0.29 0.97 -0.75 4.18 4.69 1b6fA4 ILE 86 HB 0.02 0.09 0.05 -0.04 1.89 2.01 1b6fA4 ILE 86 HG12 0.03 0.01 -0.00 -0.04 1.49 1.49 1b6fA4 ILE 86 HG13 0.05 -0.36 0.27 -0.04 1.21 1.13 1b6fA4 ILE 86 HG23 -0.00 0.02 -0.18 -0.04 0.93 0.73 1b6fA4 ILE 86 HD13 0.03 0.05 -0.05 -0.04 0.88 0.87 1b6fA4 GLU 87 H 0.04 -0.00 0.15 -0.55 8.60 8.25 1b6fA4 GLU 87 HA 0.03 0.30 0.55 -0.75 4.29 4.42 1b6fA4 GLU 87 HB2 0.06 -0.09 0.21 -0.04 2.09 2.23 1b6fA4 GLU 87 HB3 0.10 -0.02 0.25 -0.04 1.99 2.28 1b6fA4 GLU 87 HG2 0.08 0.02 0.01 -0.04 2.34 2.40 1b6fA4 GLU 87 HG3 0.05 0.16 0.02 -0.04 2.34 2.53 1b6fA4 GLY 88 H 0.00 0.48 0.01 -0.55 8.43 8.38 1b6fA4 GLY 88 HA2 -0.02 0.10 0.85 -0.51 4.01 4.43 1b6fA4 GLY 88 HA3 -0.03 -0.02 0.22 -0.51 4.01 3.67 1b6fA4 GLY 89 H -0.20 0.31 0.09 -0.55 8.43 8.09 1b6fA4 GLY 89 HA2 -0.23 0.02 0.30 -0.51 4.01 3.59 1b6fA4 GLY 89 HA3 -0.17 -0.09 0.23 -0.51 4.01 3.47 1b6fA4 PRO 90 HA -0.22 0.05 0.42 -0.51 4.44 4.18 1b6fA4 PRO 90 HB2 -0.07 -0.01 -0.07 -0.04 2.28 2.09 1b6fA4 PRO 90 HB3 -0.06 0.00 0.04 -0.04 2.02 1.96 1b6fA4 PRO 90 HG2 -0.05 -0.02 -0.01 -0.04 2.03 1.91 1b6fA4 PRO 90 HG3 -0.07 0.07 -0.01 -0.04 2.03 1.98 1b6fA4 PRO 90 HD2 -0.11 -0.11 -0.30 -0.04 3.68 3.12 1b6fA4 PRO 90 HD3 -0.10 0.16 -0.05 -0.04 3.65 3.62 1b6fA4 ILE 91 H -0.07 -0.03 -0.20 -0.55 8.25 7.40 1b6fA4 ILE 91 HA -0.03 -0.06 0.31 -0.75 4.18 3.64 1b6fA4 ILE 91 HB -0.03 -0.12 0.12 -0.04 1.89 1.82 1b6fA4 ILE 91 HG12 0.03 0.17 -0.05 -0.04 1.49 1.60 1b6fA4 ILE 91 HG13 0.00 -0.12 0.01 -0.04 1.21 1.06 1b6fA4 ILE 91 HG23 0.00 0.05 -0.26 -0.04 0.93 0.68 1b6fA4 ILE 91 HD13 0.01 0.01 -0.11 -0.04 0.88 0.75 1b6fA4 GLY 92 H -0.01 -0.08 0.12 -0.55 8.43 7.91 1b6fA4 GLY 92 HA2 -0.05 0.31 0.89 -0.51 4.01 4.65 1b6fA4 GLY 92 HA3 -0.03 -0.08 0.36 -0.51 4.01 3.75 1b6fA4 ASP 93 H 0.02 -0.09 0.14 -0.55 8.40 7.93 1b6fA4 ASP 93 HA 0.01 0.29 0.90 -0.75 4.63 5.07 1b6fA4 ASP 93 HB2 0.03 -0.22 0.26 -0.04 2.71 2.74 1b6fA4 ASP 93 HB3 0.02 0.07 0.09 -0.04 2.70 2.84 1b6fA4 THR 94 H 0.03 0.02 0.20 -0.55 8.28 7.97 1b6fA4 THR 94 HA 0.01 0.29 0.81 -0.75 4.39 4.75 1b6fA4 THR 94 HB 0.02 0.02 0.14 -0.04 4.32 4.45 1b6fA4 THR 94 HG23 0.01 0.05 -0.18 -0.04 1.22 1.06 1b6fA4 LEU 95 H 0.05 -0.13 0.13 -0.55 8.37 7.88 1b6fA4 LEU 95 HA 0.09 0.16 0.68 -0.75 4.35 4.52 1b6fA4 LEU 95 HB2 0.16 -0.04 0.15 -0.04 1.64 1.87 1b6fA4 LEU 95 HB3 0.23 -0.03 0.12 -0.04 1.64 1.92 1b6fA4 LEU 95 HG 0.05 -0.14 0.06 -0.04 1.64 1.57 1b6fA4 LEU 95 HD13 0.00 0.02 0.05 -0.04 0.93 0.96 1b6fA4 LEU 95 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 1b6fA4 GLU 96 H 0.14 0.08 0.40 -0.55 8.60 8.67 1b6fA4 GLU 96 HA 0.16 -0.08 0.20 -0.75 4.29 3.82 1b6fA4 GLU 96 HB2 0.08 -0.17 -0.33 -0.04 2.09 1.62 1b6fA4 GLU 96 HB3 0.06 0.18 0.13 -0.04 1.99 2.32 1b6fA4 GLU 96 HG2 0.11 0.03 0.07 -0.04 2.34 2.51 1b6fA4 GLU 96 HG3 0.02 -0.06 -0.03 -0.04 2.34 2.24 1b6fA4 LYS 97 H 0.15 0.18 -0.11 -0.55 8.42 8.08 1b6fA4 LYS 97 HA -0.01 0.14 0.36 -0.75 4.32 4.05 1b6fA4 LYS 97 HB2 0.01 0.03 0.11 -0.04 1.87 1.97 1b6fA4 LYS 97 HB3 -0.56 -0.06 -0.06 -0.04 1.79 1.07 1b6fA4 LYS 97 HG2 -0.09 0.15 0.13 -0.04 1.46 1.61 1b6fA4 LYS 97 HG3 -0.03 0.04 -0.02 -0.04 1.46 1.41 1b6fA4 LYS 97 HD2 -0.07 -0.01 0.04 -0.04 1.69 1.61 1b6fA4 LYS 97 HD3 -0.09 -0.02 0.02 -0.04 1.68 1.55 1b6fA4 LYS 97 HE2 -0.46 -0.05 -0.09 -0.04 2.99 2.35 1b6fA4 LYS 97 HE3 -0.27 0.03 0.01 -0.04 2.99 2.72 1b6fA4 ILE 98 H -0.14 0.25 0.26 -0.55 8.25 8.08 1b6fA4 ILE 98 HA 0.08 0.30 0.89 -0.75 4.18 4.69 1b6fA4 ILE 98 HB -0.06 -0.10 0.14 -0.04 1.89 1.84 1b6fA4 ILE 98 HG12 -0.50 -0.00 0.05 -0.04 1.49 0.99 1b6fA4 ILE 98 HG13 0.15 0.15 -0.83 -0.04 1.21 0.63 1b6fA4 ILE 98 HG23 -0.24 -0.01 -0.06 -0.04 0.93 0.57 1b6fA4 ILE 98 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 1b6fA4 SER 99 H 0.07 0.34 0.13 -0.55 8.46 8.46 1b6fA4 SER 99 HA -0.15 0.13 1.00 -0.75 4.49 4.72 1b6fA4 SER 99 HB2 0.22 -0.04 0.05 -0.04 3.95 4.14 1b6fA4 SER 99 HB3 -0.01 0.04 -0.06 -0.04 3.93 3.86 1b6fA4 ASN 100 H -0.45 0.49 0.28 -0.55 8.53 8.30 1b6fA4 ASN 100 HA -0.20 0.20 1.01 -0.75 4.76 5.02 1b6fA4 ASN 100 HB2 -1.70 0.16 0.21 -0.04 2.88 1.52 1b6fA4 ASN 100 HB3 -0.70 0.01 0.00 -0.04 2.79 2.06 1b6fA4 ASN 100 HD21 -0.20 -0.18 -0.51 -0.04 7.03 6.09 1b6fA4 ASN 100 HD22 -0.12 0.02 -0.13 -0.04 7.74 7.47 1b6fA4 GLU 101 H -0.08 0.56 0.37 -0.55 8.60 8.90 1b6fA4 GLU 101 HA -0.07 0.08 1.01 -0.75 4.29 4.55 1b6fA4 GLU 101 HB2 -0.02 0.03 0.18 -0.04 2.09 2.23 1b6fA4 GLU 101 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.96 1b6fA4 GLU 101 HG2 -0.04 -0.03 -0.09 -0.04 2.34 2.14 1b6fA4 GLU 101 HG3 -0.10 0.12 -0.24 -0.04 2.34 2.08 1b6fA4 ILE 102 H 0.10 0.27 0.15 -0.55 8.25 8.23 1b6fA4 ILE 102 HA 0.07 0.15 0.95 -0.75 4.18 4.60 1b6fA4 ILE 102 HB 0.33 0.24 0.21 -0.04 1.89 2.63 1b6fA4 ILE 102 HG12 0.12 -0.04 -0.03 -0.04 1.49 1.51 1b6fA4 ILE 102 HG13 0.23 -0.03 -0.64 -0.04 1.21 0.73 1b6fA4 ILE 102 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.65 1b6fA4 ILE 102 HD13 0.45 0.00 -0.11 -0.04 0.88 1.18 1b6fA4 LYS 103 H 0.05 0.45 0.20 -0.55 8.42 8.57 1b6fA4 LYS 103 HA 0.14 0.51 1.23 -0.75 4.32 5.44 1b6fA4 LYS 103 HB2 0.05 -0.00 0.13 -0.04 1.87 2.01 1b6fA4 LYS 103 HB3 0.06 -0.05 0.20 -0.04 1.79 1.96 1b6fA4 LYS 103 HG2 0.10 0.32 0.11 -0.04 1.46 1.95 1b6fA4 LYS 103 HG3 0.07 -0.11 0.02 -0.04 1.46 1.40 1b6fA4 LYS 103 HD2 0.04 -0.04 -0.02 -0.04 1.69 1.63 1b6fA4 LYS 103 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.62 1b6fA4 LYS 103 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.95 1b6fA4 LYS 103 HE3 0.06 0.07 -0.05 -0.04 2.99 3.03 1b6fA4 ILE 104 H 0.19 0.39 0.20 -0.55 8.25 8.48 1b6fA4 ILE 104 HA -0.02 0.13 0.86 -0.75 4.18 4.39 1b6fA4 ILE 104 HB -0.02 -0.01 0.19 -0.04 1.89 2.00 1b6fA4 ILE 104 HG12 -0.21 0.01 -0.14 -0.04 1.49 1.11 1b6fA4 ILE 104 HG13 -0.03 -0.10 -0.33 -0.04 1.21 0.70 1b6fA4 ILE 104 HG23 -0.16 0.01 -0.12 -0.04 0.93 0.63 1b6fA4 ILE 104 HD13 -0.08 0.01 -0.11 -0.04 0.88 0.65 1b6fA4 VAL 105 H 0.02 0.49 0.23 -0.55 8.24 8.44 1b6fA4 VAL 105 HA 0.29 0.14 0.93 -0.75 4.13 4.73 1b6fA4 VAL 105 HB 0.06 0.02 0.13 -0.04 2.12 2.28 1b6fA4 VAL 105 HG13 0.09 -0.01 0.02 -0.04 0.97 1.03 1b6fA4 VAL 105 HG23 0.12 -0.01 -0.25 -0.04 0.95 0.77 1b6fA4 ALA 106 H 0.16 0.14 0.18 -0.55 8.40 8.33 1b6fA4 ALA 106 HA 0.01 0.10 0.78 -0.75 4.34 4.47 1b6fA4 ALA 106 HB3 0.07 -0.03 0.11 -0.04 1.41 1.51 1b6fA4 THR 107 H 0.02 1.03 0.46 -0.55 8.28 9.24 1b6fA4 THR 107 HA 0.02 0.23 0.89 -0.75 4.39 4.78 1b6fA4 THR 107 HB 0.02 0.01 0.07 -0.04 4.32 4.38 1b6fA4 THR 107 HG23 0.02 0.04 -0.44 -0.04 1.22 0.79 1b6fA4 PRO 108 HA 0.02 0.13 0.43 -0.51 4.44 4.51 1b6fA4 PRO 108 HB2 0.01 0.05 0.04 -0.04 2.28 2.34 1b6fA4 PRO 108 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1b6fA4 PRO 108 HG2 0.01 0.04 0.03 -0.04 2.03 2.06 1b6fA4 PRO 108 HG3 0.01 0.06 0.07 -0.04 2.03 2.14 1b6fA4 PRO 108 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 1b6fA4 PRO 108 HD3 0.02 0.19 0.19 -0.04 3.65 4.01 1b6fA4 ASP 109 H 0.01 0.03 -0.42 -0.55 8.40 7.48 1b6fA4 ASP 109 HA 0.01 0.14 0.50 -0.75 4.63 4.52 1b6fA4 ASP 109 HB2 0.01 -0.08 0.01 -0.04 2.71 2.61 1b6fA4 ASP 109 HB3 0.01 0.05 0.06 -0.04 2.70 2.77 1b6fA4 GLY 110 H 0.01 0.26 -0.33 -0.55 8.43 7.83 1b6fA4 GLY 110 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 1b6fA4 GLY 110 HA3 0.01 0.21 0.87 -0.51 4.01 4.59 1b6fA4 GLY 111 H 0.01 -0.11 -0.15 -0.55 8.43 7.64 1b6fA4 GLY 111 HA2 0.01 0.45 0.54 -0.51 4.01 4.50 1b6fA4 GLY 111 HA3 0.01 0.02 0.48 -0.51 4.01 4.00 1b6fA4 SER 112 H 0.00 0.86 0.36 -0.55 8.46 9.13 1b6fA4 SER 112 HA 0.00 -0.01 1.05 -0.75 4.49 4.78 1b6fA4 SER 112 HB2 -0.04 -0.04 -0.08 -0.04 3.95 3.74 1b6fA4 SER 112 HB3 -0.04 -0.25 -0.18 -0.04 3.93 3.41 1b6fA4 ILE 113 H -0.00 0.82 0.32 -0.55 8.25 8.84 1b6fA4 ILE 113 HA 0.00 0.12 0.92 -0.75 4.18 4.46 1b6fA4 ILE 113 HB 0.02 0.01 0.11 -0.04 1.89 1.98 1b6fA4 ILE 113 HG12 0.01 0.02 -0.07 -0.04 1.49 1.40 1b6fA4 ILE 113 HG13 0.01 -0.07 -0.58 -0.04 1.21 0.53 1b6fA4 ILE 113 HG23 0.01 0.02 -0.18 -0.04 0.93 0.74 1b6fA4 ILE 113 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.75 1b6fA4 LEU 114 H -0.01 0.60 0.26 -0.55 8.37 8.67 1b6fA4 LEU 114 HA -0.04 0.14 0.74 -0.75 4.35 4.44 1b6fA4 LEU 114 HB2 -0.04 0.17 0.26 -0.04 1.64 1.99 1b6fA4 LEU 114 HB3 -0.07 -0.03 0.01 -0.04 1.64 1.51 1b6fA4 LEU 114 HG -0.11 -0.03 -0.07 -0.04 1.64 1.39 1b6fA4 LEU 114 HD13 -0.05 0.03 -0.12 -0.04 0.93 0.76 1b6fA4 LEU 114 HD23 -0.31 0.00 -0.08 -0.04 0.89 0.46 1b6fA4 LYS 115 H 0.00 0.57 0.33 -0.55 8.42 8.76 1b6fA4 LYS 115 HA 0.02 0.20 1.11 -0.75 4.32 4.89 1b6fA4 LYS 115 HB2 0.03 0.09 0.30 -0.04 1.87 2.24 1b6fA4 LYS 115 HB3 0.02 -0.03 0.07 -0.04 1.79 1.81 1b6fA4 LYS 115 HG2 0.02 0.05 -0.22 -0.04 1.46 1.26 1b6fA4 LYS 115 HG3 0.02 0.06 -0.16 -0.04 1.46 1.34 1b6fA4 LYS 115 HD2 0.02 0.00 -0.10 -0.04 1.69 1.57 1b6fA4 LYS 115 HD3 0.02 -0.02 -0.09 -0.04 1.68 1.54 1b6fA4 LYS 115 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 1b6fA4 LYS 115 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 1b6fA4 ILE 116 H 0.02 0.41 0.26 -0.55 8.25 8.40 1b6fA4 ILE 116 HA 0.05 0.25 1.03 -0.75 4.18 4.76 1b6fA4 ILE 116 HB 0.04 -0.06 0.05 -0.04 1.89 1.88 1b6fA4 ILE 116 HG12 0.08 -0.07 -0.13 -0.04 1.49 1.33 1b6fA4 ILE 116 HG13 0.09 0.30 0.09 -0.04 1.21 1.64 1b6fA4 ILE 116 HG23 0.05 0.05 0.10 -0.04 0.93 1.09 1b6fA4 ILE 116 HD13 0.16 -0.02 -0.06 -0.04 0.88 0.92 1b6fA4 SER 117 H 0.02 0.51 0.27 -0.55 8.46 8.72 1b6fA4 SER 117 HA 0.03 -0.01 0.91 -0.75 4.49 4.66 1b6fA4 SER 117 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 1b6fA4 SER 117 HB3 -0.01 0.03 0.02 -0.04 3.93 3.93 1b6fA4 ASN 118 H 0.05 0.17 -0.09 -0.55 8.53 8.11 1b6fA4 ASN 118 HA -0.04 0.17 0.90 -0.75 4.76 5.03 1b6fA4 ASN 118 HB2 0.07 0.18 0.07 -0.04 2.88 3.16 1b6fA4 ASN 118 HB3 0.12 -0.08 -0.06 -0.04 2.79 2.72 1b6fA4 ASN 118 HD21 0.04 -0.02 -0.13 -0.04 7.03 6.87 1b6fA4 ASN 118 HD22 0.04 0.01 -0.05 -0.04 7.74 7.69 1b6fA4 LYS 119 H -0.06 0.19 0.15 -0.55 8.42 8.14 1b6fA4 LYS 119 HA 0.04 0.22 0.89 -0.75 4.32 4.71 1b6fA4 LYS 119 HB2 0.05 0.31 -0.06 -0.04 1.87 2.13 1b6fA4 LYS 119 HB3 0.33 -0.19 0.01 -0.04 1.79 1.91 1b6fA4 LYS 119 HG2 -0.09 0.08 0.06 -0.04 1.46 1.47 1b6fA4 LYS 119 HG3 -0.02 0.05 0.09 -0.04 1.46 1.54 1b6fA4 LYS 119 HD2 0.12 -0.07 -0.07 -0.04 1.69 1.62 1b6fA4 LYS 119 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.54 1b6fA4 LYS 119 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1b6fA4 LYS 119 HE3 -0.00 0.08 -0.20 -0.04 2.99 2.82 1b6fA4 TYR 120 H 0.17 0.76 0.27 -0.55 8.29 8.93 1b6fA4 TYR 120 HA 0.26 0.30 1.03 -0.75 4.56 5.40 1b6fA4 TYR 120 HB2 0.24 -0.04 -0.02 -0.04 3.06 3.21 1b6fA4 TYR 120 HB3 0.17 -0.05 -0.01 -0.04 2.98 3.04 1b6fA4 TYR 120 HD2 0.21 0.03 -0.08 -0.04 7.15 7.27 1b6fA4 TYR 120 HE2 -0.01 0.02 -0.11 -0.04 6.85 6.72 1b6fA4 HIS 121 H 0.58 0.99 0.12 -0.55 8.41 9.56 1b6fA4 HIS 121 HA 0.16 0.16 0.97 -0.75 4.63 5.16 1b6fA4 HIS 121 HB2 0.10 -0.15 0.22 -0.04 3.26 3.39 1b6fA4 HIS 121 HB3 0.07 0.03 0.05 -0.04 3.20 3.31 1b6fA4 HIS 121 HD2 0.09 0.13 -0.53 -0.04 6.97 6.62 1b6fA4 HIS 121 HE1 -0.00 0.02 -0.14 -0.04 7.75 7.59 1b6fA4 THR 122 H 0.23 0.33 0.07 -0.55 8.28 8.36 1b6fA4 THR 122 HA 0.13 -0.09 0.94 -0.75 4.39 4.62 1b6fA4 THR 122 HB 0.09 0.24 -0.18 -0.04 4.32 4.43 1b6fA4 THR 122 HG23 -0.03 -0.04 -0.19 -0.04 1.22 0.93 1b6fA4 LYS 123 H 0.07 0.01 0.14 -0.55 8.42 8.09 1b6fA4 LYS 123 HA 0.01 0.25 0.80 -0.75 4.32 4.63 1b6fA4 LYS 123 HB2 -0.05 0.01 0.09 -0.04 1.87 1.88 1b6fA4 LYS 123 HB3 -0.22 -0.16 0.15 -0.04 1.79 1.52 1b6fA4 LYS 123 HG2 -0.12 0.04 0.06 -0.04 1.46 1.40 1b6fA4 LYS 123 HG3 -0.07 -0.11 0.15 -0.04 1.46 1.39 1b6fA4 LYS 123 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 1b6fA4 LYS 123 HD3 -0.03 0.03 0.04 -0.04 1.68 1.68 1b6fA4 LYS 123 HE2 -0.02 -0.04 0.12 -0.04 2.99 3.01 1b6fA4 LYS 123 HE3 -0.00 0.12 0.15 -0.04 2.99 3.22 1b6fA4 GLY 124 H -0.02 0.14 0.16 -0.55 8.43 8.17 1b6fA4 GLY 124 HA2 0.02 0.13 0.33 -0.51 4.01 3.98 1b6fA4 GLY 124 HA3 -0.01 -0.00 0.34 -0.51 4.01 3.83 1b6fA4 ASP 125 H -0.10 -0.18 -0.59 -0.55 8.40 6.98 1b6fA4 ASP 125 HA -0.02 0.12 0.58 -0.75 4.63 4.55 1b6fA4 ASP 125 HB2 -0.29 -0.13 0.11 -0.04 2.71 2.36 1b6fA4 ASP 125 HB3 -0.18 0.02 -0.02 -0.04 2.70 2.49 1b6fA4 HIS 126 H -0.22 -0.17 0.03 -0.55 8.41 7.51 1b6fA4 HIS 126 HA -0.02 0.12 0.52 -0.75 4.63 4.50 1b6fA4 HIS 126 HB2 0.00 -0.23 0.13 -0.04 3.26 3.12 1b6fA4 HIS 126 HB3 -0.02 0.02 0.12 -0.04 3.20 3.28 1b6fA4 HIS 126 HD2 -0.01 0.10 -0.23 -0.04 6.97 6.79 1b6fA4 HIS 126 HE1 -0.01 -0.01 0.03 -0.04 7.75 7.72 1b6fA4 GLU 127 H 0.03 0.18 0.15 -0.55 8.60 8.42 1b6fA4 GLU 127 HA -0.04 0.10 0.53 -0.75 4.29 4.13 1b6fA4 GLU 127 HB2 -0.06 -0.10 -0.11 -0.04 2.09 1.78 1b6fA4 GLU 127 HB3 -0.02 0.08 -0.00 -0.04 1.99 2.00 1b6fA4 GLU 127 HG2 0.03 0.41 -0.85 -0.04 2.34 1.89 1b6fA4 GLU 127 HG3 0.02 -0.14 -0.18 -0.04 2.34 2.00 1b6fA4 VAL 128 H -0.30 0.21 0.01 -0.55 8.24 7.61 1b6fA4 VAL 128 HA -0.29 0.14 0.75 -0.75 4.13 3.97 1b6fA4 VAL 128 HB -0.58 -0.00 -0.02 -0.04 2.12 1.47 1b6fA4 VAL 128 HG13 -0.65 -0.00 0.06 -0.04 0.97 0.34 1b6fA4 VAL 128 HG23 -1.28 0.04 -0.09 -0.04 0.95 -0.42 1b6fA4 LYS 129 H -0.16 0.25 0.03 -0.55 8.42 7.98 1b6fA4 LYS 129 HA -0.13 0.07 0.32 -0.75 4.32 3.82 1b6fA4 LYS 129 HB2 -0.09 0.05 0.14 -0.04 1.87 1.93 1b6fA4 LYS 129 HB3 -0.07 -0.16 0.05 -0.04 1.79 1.56 1b6fA4 LYS 129 HG2 -0.07 0.04 0.02 -0.04 1.46 1.41 1b6fA4 LYS 129 HG3 -0.05 0.07 0.05 -0.04 1.46 1.50 1b6fA4 LYS 129 HD2 -0.04 -0.09 0.07 -0.04 1.69 1.59 1b6fA4 LYS 129 HD3 -0.04 0.01 0.06 -0.04 1.68 1.68 1b6fA4 LYS 129 HE2 -0.02 0.04 0.02 -0.04 2.99 2.99 1b6fA4 LYS 129 HE3 -0.02 0.04 0.03 -0.04 2.99 2.99 1b6fA4 ALA 130 H -0.09 0.17 0.18 -0.55 8.40 8.12 1b6fA4 ALA 130 HA -0.16 0.16 0.44 -0.75 4.34 4.03 1b6fA4 ALA 130 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 1b6fA4 GLU 131 H -0.07 0.09 -0.18 -0.55 8.60 7.89 1b6fA4 GLU 131 HA -0.05 0.08 0.32 -0.75 4.29 3.88 1b6fA4 GLU 131 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.10 1b6fA4 GLU 131 HB3 -0.04 -0.01 0.03 -0.04 1.99 1.93 1b6fA4 GLU 131 HG2 -0.02 0.00 0.02 -0.04 2.34 2.30 1b6fA4 GLU 131 HG3 -0.00 0.03 0.02 -0.04 2.34 2.34 1b6fA4 GLN 132 H -0.09 0.14 -0.29 -0.55 8.47 7.68 1b6fA4 GLN 132 HA -0.11 0.07 0.32 -0.75 4.36 3.89 1b6fA4 GLN 132 HB2 -0.11 -0.02 0.04 -0.04 2.15 2.01 1b6fA4 GLN 132 HB3 -0.04 0.06 -0.11 -0.04 2.02 1.90 1b6fA4 GLN 132 HG2 -0.15 0.04 0.04 -0.04 2.40 2.28 1b6fA4 GLN 132 HG3 -0.11 -0.03 0.01 -0.04 2.39 2.22 1b6fA4 GLN 132 HE21 -0.10 -0.06 0.01 -0.04 6.97 6.78 1b6fA4 GLN 132 HE22 -0.06 0.01 -0.01 -0.04 7.69 7.59 1b6fA4 VAL 133 H -0.10 0.19 -0.59 -0.55 8.24 7.20 1b6fA4 VAL 133 HA 0.02 0.06 0.50 -0.75 4.13 3.96 1b6fA4 VAL 133 HB -0.27 0.01 0.27 -0.04 2.12 2.09 1b6fA4 VAL 133 HG13 -0.87 -0.01 -0.04 -0.04 0.97 0.01 1b6fA4 VAL 133 HG23 -0.08 0.06 -0.03 -0.04 0.95 0.86 1b6fA4 LYS 134 H -0.12 0.95 0.16 -0.55 8.42 8.86 1b6fA4 LYS 134 HA -0.08 0.03 0.45 -0.75 4.32 3.96 1b6fA4 LYS 134 HB2 -0.08 0.01 0.02 -0.04 1.87 1.79 1b6fA4 LYS 134 HB3 -0.05 0.02 -0.04 -0.04 1.79 1.68 1b6fA4 LYS 134 HG2 -0.05 -0.00 0.08 -0.04 1.46 1.45 1b6fA4 LYS 134 HG3 -0.06 -0.01 0.01 -0.04 1.46 1.35 1b6fA4 LYS 134 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 1b6fA4 LYS 134 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.56 1b6fA4 LYS 134 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 1b6fA4 LYS 134 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 1b6fA4 ALA 135 H -0.07 0.66 -0.28 -0.55 8.40 8.16 1b6fA4 ALA 135 HA -0.04 0.02 0.46 -0.75 4.34 4.02 1b6fA4 ALA 135 HB3 -0.09 0.05 0.03 -0.04 1.41 1.35 1b6fA4 SER 136 H -0.05 0.30 -0.53 -0.55 8.46 7.63 1b6fA4 SER 136 HA -0.02 0.08 0.50 -0.75 4.49 4.29 1b6fA4 SER 136 HB2 -0.01 0.25 0.22 -0.04 3.95 4.36 1b6fA4 SER 136 HB3 -0.01 0.06 0.15 -0.04 3.93 4.08 1b6fA4 LYS 137 H -0.03 0.38 -0.08 -0.55 8.42 8.14 1b6fA4 LYS 137 HA 0.01 0.02 0.39 -0.75 4.32 3.99 1b6fA4 LYS 137 HB2 -0.03 0.08 0.13 -0.04 1.87 2.02 1b6fA4 LYS 137 HB3 -0.01 0.06 -0.00 -0.04 1.79 1.79 1b6fA4 LYS 137 HG2 0.01 -0.05 0.02 -0.04 1.46 1.41 1b6fA4 LYS 137 HG3 0.02 0.02 0.00 -0.04 1.46 1.45 1b6fA4 LYS 137 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1b6fA4 LYS 137 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1b6fA4 LYS 137 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1b6fA4 LYS 137 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1b6fA4 GLU 138 H -0.02 0.31 -0.44 -0.55 8.60 7.91 1b6fA4 GLU 138 HA -0.01 0.01 0.33 -0.75 4.29 3.87 1b6fA4 GLU 138 HB2 -0.02 0.09 0.14 -0.04 2.09 2.26 1b6fA4 GLU 138 HB3 -0.02 0.15 0.13 -0.04 1.99 2.21 1b6fA4 GLU 138 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 1b6fA4 GLU 138 HG3 -0.01 0.00 -0.24 -0.04 2.34 2.05 1b6fA4 LEU 139 H -0.01 0.35 -0.16 -0.55 8.37 8.01 1b6fA4 LEU 139 HA -0.01 0.05 0.49 -0.75 4.35 4.12 1b6fA4 LEU 139 HB2 0.00 0.12 0.16 -0.04 1.64 1.88 1b6fA4 LEU 139 HB3 -0.00 0.01 -0.05 -0.04 1.64 1.56 1b6fA4 LEU 139 HG -0.01 -0.06 -0.04 -0.04 1.64 1.49 1b6fA4 LEU 139 HD13 0.01 0.03 0.02 -0.04 0.93 0.95 1b6fA4 LEU 139 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.77 1b6fA4 GLY 140 H 0.01 0.55 -0.09 -0.55 8.43 8.35 1b6fA4 GLY 140 HA2 0.01 0.00 0.34 -0.51 4.01 3.85 1b6fA4 GLY 140 HA3 0.04 0.08 0.30 -0.51 4.01 3.91 1b6fA4 GLU 141 H 0.01 0.64 -0.43 -0.55 8.60 8.27 1b6fA4 GLU 141 HA 0.02 -0.05 0.38 -0.75 4.29 3.89 1b6fA4 GLU 141 HB2 0.01 0.20 0.15 -0.04 2.09 2.41 1b6fA4 GLU 141 HB3 0.00 0.11 0.10 -0.04 1.99 2.16 1b6fA4 GLU 141 HG2 0.01 -0.06 -0.05 -0.04 2.34 2.21 1b6fA4 GLU 141 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 1b6fA4 THR 142 H -0.01 0.37 -0.18 -0.55 8.28 7.91 1b6fA4 THR 142 HA -0.01 -0.03 0.41 -0.75 4.39 4.01 1b6fA4 THR 142 HB -0.04 0.17 0.15 -0.04 4.32 4.56 1b6fA4 THR 142 HG23 -0.03 -0.02 0.01 -0.04 1.22 1.14 1b6fA4 LEU 143 H -0.04 0.49 -0.40 -0.55 8.37 7.88 1b6fA4 LEU 143 HA -0.17 0.05 0.40 -0.75 4.35 3.87 1b6fA4 LEU 143 HB2 -0.03 0.30 0.22 -0.04 1.64 2.09 1b6fA4 LEU 143 HB3 -0.24 -0.05 -0.01 -0.04 1.64 1.31 1b6fA4 LEU 143 HG -0.12 0.16 -0.07 -0.04 1.64 1.56 1b6fA4 LEU 143 HD13 -0.16 -0.02 -0.10 -0.04 0.93 0.60 1b6fA4 LEU 143 HD23 -0.42 -0.01 -0.01 -0.04 0.89 0.40 1b6fA4 LEU 144 H 0.05 0.50 -0.07 -0.55 8.37 8.30 1b6fA4 LEU 144 HA 0.29 0.01 0.39 -0.75 4.35 4.29 1b6fA4 LEU 144 HB2 0.06 -0.07 0.06 -0.04 1.64 1.65 1b6fA4 LEU 144 HB3 0.08 0.06 0.12 -0.04 1.64 1.86 1b6fA4 LEU 144 HG 0.04 0.20 0.08 -0.04 1.64 1.91 1b6fA4 LEU 144 HD13 0.03 -0.04 -0.21 -0.04 0.93 0.67 1b6fA4 LEU 144 HD23 0.03 -0.03 0.07 -0.04 0.89 0.92 1b6fA4 ARG 145 H 0.02 0.38 -0.46 -0.55 8.46 7.86 1b6fA4 ARG 145 HA 0.03 -0.00 0.54 -0.75 4.34 4.16 1b6fA4 ARG 145 HB2 0.01 0.16 0.15 -0.04 1.90 2.18 1b6fA4 ARG 145 HB3 0.00 0.09 0.07 -0.04 1.80 1.92 1b6fA4 ARG 145 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 1b6fA4 ARG 145 HG3 0.02 -0.07 0.09 -0.04 1.67 1.67 1b6fA4 ARG 145 HD2 0.01 0.06 -0.02 -0.04 3.22 3.23 1b6fA4 ARG 145 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1b6fA4 ALA 146 H -0.02 0.64 -0.02 -0.55 8.40 8.45 1b6fA4 ALA 146 HA -0.01 0.00 0.40 -0.75 4.34 3.98 1b6fA4 ALA 146 HB3 -0.09 0.10 0.12 -0.04 1.41 1.49 1b6fA4 VAL 147 H 0.02 0.44 -0.32 -0.55 8.24 7.83 1b6fA4 VAL 147 HA 0.02 0.06 0.38 -0.75 4.13 3.84 1b6fA4 VAL 147 HB 0.23 0.07 0.06 -0.04 2.12 2.44 1b6fA4 VAL 147 HG13 0.24 -0.03 -0.10 -0.04 0.97 1.04 1b6fA4 VAL 147 HG23 -0.25 0.08 -0.04 -0.04 0.95 0.70 1b6fA4 GLU 148 H 0.10 0.38 -0.29 -0.55 8.60 8.24 1b6fA4 GLU 148 HA 0.09 -0.04 0.42 -0.75 4.29 4.01 1b6fA4 GLU 148 HB2 0.06 0.27 0.26 -0.04 2.09 2.64 1b6fA4 GLU 148 HB3 0.05 0.08 0.22 -0.04 1.99 2.29 1b6fA4 GLU 148 HG2 0.04 -0.06 0.07 -0.04 2.34 2.34 1b6fA4 GLU 148 HG3 0.04 -0.06 0.09 -0.04 2.34 2.37 1b6fA4 SER 149 H 0.05 0.80 -0.02 -0.55 8.46 8.75 1b6fA4 SER 149 HA 0.02 -0.04 0.41 -0.75 4.49 4.12 1b6fA4 SER 149 HB2 0.02 0.15 0.14 -0.04 3.95 4.23 1b6fA4 SER 149 HB3 0.02 0.08 -0.01 -0.04 3.93 3.98 1b6fA4 TYR 150 H 0.16 0.24 -0.73 -0.55 8.29 7.42 1b6fA4 TYR 150 HA -0.11 0.04 0.52 -0.75 4.56 4.26 1b6fA4 TYR 150 HB2 -0.08 -0.01 0.09 -0.04 3.06 3.01 1b6fA4 TYR 150 HB3 -0.04 0.11 0.29 -0.04 2.98 3.30 1b6fA4 TYR 150 HD2 -0.09 0.07 0.01 -0.04 7.15 7.10 1b6fA4 TYR 150 HE2 0.01 -0.04 -0.06 -0.04 6.85 6.72 1b6fA4 LEU 151 H 0.10 0.50 -0.04 -0.55 8.37 8.39 1b6fA4 LEU 151 HA -0.40 0.06 0.44 -0.75 4.35 3.69 1b6fA4 LEU 151 HB2 0.05 0.09 0.22 -0.04 1.64 1.95 1b6fA4 LEU 151 HB3 0.00 -0.06 -0.00 -0.04 1.64 1.54 1b6fA4 LEU 151 HG 0.29 0.01 0.00 -0.04 1.64 1.89 1b6fA4 LEU 151 HD13 0.18 -0.02 -0.10 -0.04 0.93 0.95 1b6fA4 LEU 151 HD23 0.10 -0.03 -0.12 -0.04 0.89 0.80 1b6fA4 LEU 152 H -0.02 0.42 -0.10 -0.55 8.37 8.12 1b6fA4 LEU 152 HA -0.01 -0.00 0.28 -0.75 4.35 3.86 1b6fA4 LEU 152 HB2 -0.00 0.17 0.15 -0.04 1.64 1.92 1b6fA4 LEU 152 HB3 -0.01 0.03 -0.02 -0.04 1.64 1.60 1b6fA4 LEU 152 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 1b6fA4 LEU 152 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 1b6fA4 LEU 152 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 1b6fA4 ALA 153 H -0.05 0.33 -0.32 -0.55 8.40 7.82 1b6fA4 ALA 153 HA -0.01 -0.05 0.33 -0.75 4.34 3.86 1b6fA4 ALA 153 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 1b6fA4 HIS 154 H -0.08 0.28 -0.82 -0.55 8.41 7.24 1b6fA4 HIS 154 HA -0.10 0.02 0.81 -0.75 4.63 4.61 1b6fA4 HIS 154 HB2 -0.46 0.36 0.23 -0.04 3.26 3.36 1b6fA4 HIS 154 HB3 -0.24 -0.14 0.15 -0.04 3.20 2.92 1b6fA4 HIS 154 HD2 -0.07 0.14 -0.12 -0.04 6.97 6.87 1b6fA4 HIS 154 HE1 0.04 -0.03 -0.02 -0.04 7.75 7.68 1b6fA4 SER 155 H -0.00 0.22 -0.06 -0.55 8.46 8.07 1b6fA4 SER 155 HA -0.02 0.05 0.74 -0.75 4.49 4.51 1b6fA4 SER 155 HB2 -0.00 0.04 0.06 -0.04 3.95 4.01 1b6fA4 SER 155 HB3 -0.00 -0.10 0.10 -0.04 3.93 3.88 1b6fA4 ASP 156 H -0.05 0.12 0.04 -0.55 8.40 7.95 1b6fA4 ASP 156 HA -0.01 0.13 0.63 -0.75 4.63 4.62 1b6fA4 ASP 156 HB2 -0.05 -0.04 0.13 -0.04 2.71 2.71 1b6fA4 ASP 156 HB3 -0.02 0.04 0.09 -0.04 2.70 2.77 1b6fA4 ALA 157 H 0.00 -0.06 0.00 -0.55 8.40 7.80 1b6fA4 ALA 157 HA 0.05 -0.04 0.30 -0.75 4.34 3.90 1b6fA4 ALA 157 HB3 0.03 0.04 -0.17 -0.04 1.41 1.26 1b6fA4 TYR 158 H 0.08 0.14 0.08 -0.55 8.29 8.03 1b6fA4 TYR 158 HA -0.01 0.13 0.45 -0.75 4.56 4.38 1b6fA4 TYR 158 HB2 -0.01 0.24 -0.18 -0.04 3.06 3.07 1b6fA4 TYR 158 HB3 -0.00 -0.13 -0.10 -0.04 2.98 2.70 1b6fA4 TYR 158 HD2 -0.00 0.01 -0.01 -0.04 7.15 7.11 1b6fA4 TYR 158 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 1b6fA4 ASN 159 H 0.07 0.08 0.07 -0.55 8.53 8.20 1b6fA4 ASN 159 HA -0.23 0.28 0.72 -0.75 4.76 4.79 1b6fA4 ASN 159 HB2 0.00 -0.01 -0.03 -0.04 2.88 2.81 1b6fA4 ASN 159 HB3 0.01 0.00 0.09 -0.04 2.79 2.85 1b6fA4 ASN 159 HD21 0.02 -0.01 -0.00 -0.04 7.03 7.00 1b6fA4 ASN 159 HD22 -0.02 0.01 0.01 -0.04 7.74 7.69