============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 6 0.840 19.991 3.273 28.266 -99.200 -91.000 PHE 35 1.000 12.435 11.528 28.147 -99.200 -91.000 PHE 45 1.000 2.142 3.265 29.799 -99.200 -91.000 TYR 47 0.840 9.577 8.143 25.669 -99.200 -91.000 PHE 52 1.000 14.476 10.902 18.235 -99.200 -91.000 HIS 53 0.900 6.444 11.990 15.559 -99.200 -91.000 PHE 59 1.000 11.559 23.681 15.372 -99.200 -91.000 PHE 66 1.000 4.077 5.406 24.732 -99.200 -91.000 HIS 69 0.900 4.514 3.433 16.567 -99.200 -91.000 TYR 78 0.840 2.419 11.857 36.137 -99.200 -91.000 PHE 82 1.000 2.821 15.385 32.132 -99.200 -91.000 PHE 87 1.000 4.928 27.082 30.268 -99.200 -91.000 HIS 91 0.900 11.850 25.745 24.718 -99.200 -91.000 PHE 111 1.000 11.562 12.204 23.400 -99.200 -91.000 PHE 112 1.000 10.649 20.696 21.564 -99.200 -91.000 TRP 120 1.040 9.615 29.320 17.828 -99.200 -91.000 TRP6 120 1.020 11.794 28.890 17.026 -99.200 -91.000 HIS 125 0.900 6.025 23.355 22.705 -99.200 -91.000 PHE 128 1.000 11.401 16.448 29.393 -99.200 -91.000 HIS 130 0.900 21.496 19.559 30.467 -99.200 -91.000 PHE 144 1.000 20.625 9.947 8.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2biuX1 GLY 2 HA2 0.01 -0.11 0.19 -0.51 4.01 3.59 2biuX1 GLY 2 HA3 0.01 0.00 0.12 -0.51 4.01 3.63 2biuX1 ASN 3 H 0.01 0.03 0.10 -0.55 8.53 8.13 2biuX1 ASN 3 HA 0.02 0.07 0.63 -0.75 4.76 4.72 2biuX1 ASN 3 HB2 0.01 -0.06 0.12 -0.04 2.88 2.91 2biuX1 ASN 3 HB3 0.01 0.28 0.13 -0.04 2.79 3.17 2biuX1 ASN 3 HD21 0.02 -0.09 0.01 -0.04 7.03 6.94 2biuX1 ASN 3 HD22 0.03 0.04 -0.02 -0.04 7.74 7.75 2biuX1 PRO 4 HA 0.02 0.05 0.55 -0.51 4.44 4.55 2biuX1 PRO 4 HB2 0.05 -0.06 0.01 -0.04 2.28 2.24 2biuX1 PRO 4 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 2biuX1 PRO 4 HG2 0.04 -0.02 0.07 -0.04 2.03 2.09 2biuX1 PRO 4 HG3 0.02 0.13 0.10 -0.04 2.03 2.24 2biuX1 PRO 4 HD2 0.03 0.14 0.35 -0.04 3.68 4.16 2biuX1 PRO 4 HD3 0.02 0.19 0.31 -0.04 3.65 4.14 2biuX1 LEU 5 H 0.03 -0.01 0.29 -0.55 8.37 8.12 2biuX1 LEU 5 HA 0.01 0.37 0.97 -0.75 4.35 4.95 2biuX1 LEU 5 HB2 0.03 -0.14 0.17 -0.04 1.64 1.66 2biuX1 LEU 5 HB3 0.03 0.04 0.03 -0.04 1.64 1.69 2biuX1 LEU 5 HG 0.00 0.08 -0.04 -0.04 1.64 1.64 2biuX1 LEU 5 HD13 0.00 0.00 -0.05 -0.04 0.93 0.84 2biuX1 LEU 5 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.81 2biuX1 VAL 6 H 0.05 0.64 0.35 -0.55 8.24 8.73 2biuX1 VAL 6 HA 0.10 0.09 1.15 -0.75 4.13 4.72 2biuX1 VAL 6 HB 0.02 0.14 0.20 -0.04 2.12 2.44 2biuX1 VAL 6 HG13 0.07 -0.03 -0.13 -0.04 0.97 0.84 2biuX1 VAL 6 HG23 0.25 0.01 -0.10 -0.04 0.95 1.06 2biuX1 TYR 7 H -0.15 0.55 0.37 -0.55 8.29 8.51 2biuX1 TYR 7 HA 0.05 0.33 1.11 -0.75 4.56 5.30 2biuX1 TYR 7 HB2 0.03 0.02 -0.07 -0.04 3.06 3.00 2biuX1 TYR 7 HB3 0.02 -0.04 -0.19 -0.04 2.98 2.73 2biuX1 TYR 7 HD2 0.03 -0.03 -0.39 -0.04 7.15 6.71 2biuX1 TYR 7 HE2 0.01 0.03 -0.38 -0.04 6.85 6.47 2biuX1 LEU 8 H 0.18 0.69 0.35 -0.55 8.37 9.03 2biuX1 LEU 8 HA 0.04 0.24 0.90 -0.75 4.35 4.78 2biuX1 LEU 8 HB2 0.20 -0.09 0.13 -0.04 1.64 1.83 2biuX1 LEU 8 HB3 0.20 0.04 0.00 -0.04 1.64 1.84 2biuX1 LEU 8 HG 0.13 -0.04 -0.24 -0.04 1.64 1.44 2biuX1 LEU 8 HD13 0.32 -0.01 -0.13 -0.04 0.93 1.07 2biuX1 LEU 8 HD23 -0.02 0.06 -0.06 -0.04 0.89 0.83 2biuX1 ASP 9 H 0.17 0.82 0.29 -0.55 8.40 9.13 2biuX1 ASP 9 HA 0.13 0.22 1.01 -0.75 4.63 5.25 2biuX1 ASP 9 HB2 0.16 -0.06 0.18 -0.04 2.71 2.95 2biuX1 ASP 9 HB3 0.11 0.02 0.00 -0.04 2.70 2.79 2biuX1 VAL 10 H 0.09 0.56 0.32 -0.55 8.24 8.66 2biuX1 VAL 10 HA 0.12 0.31 1.09 -0.75 4.13 4.90 2biuX1 VAL 10 HB 0.04 -0.05 0.00 -0.04 2.12 2.08 2biuX1 VAL 10 HG13 0.04 0.03 -0.22 -0.04 0.97 0.77 2biuX1 VAL 10 HG23 0.15 0.01 -0.29 -0.04 0.95 0.78 2biuX1 ASP 11 H 0.09 0.70 0.40 -0.55 8.40 9.04 2biuX1 ASP 11 HA 0.05 0.15 0.75 -0.75 4.63 4.83 2biuX1 ASP 11 HB2 0.06 0.05 0.11 -0.04 2.71 2.89 2biuX1 ASP 11 HB3 0.03 -0.15 -0.17 -0.04 2.70 2.37 2biuX1 ALA 12 H 0.02 0.77 0.20 -0.55 8.40 8.85 2biuX1 ALA 12 HA -0.01 0.27 0.63 -0.75 4.34 4.47 2biuX1 ALA 12 HB3 -0.08 0.01 -0.03 -0.04 1.41 1.28 2biuX1 ASN 13 H -0.05 0.53 0.18 -0.55 8.53 8.64 2biuX1 ASN 13 HA -0.04 0.02 0.39 -0.75 4.76 4.37 2biuX1 ASN 13 HB2 -0.11 0.15 -0.09 -0.04 2.88 2.79 2biuX1 ASN 13 HB3 -0.06 0.03 0.27 -0.04 2.79 2.99 2biuX1 ASN 13 HD21 -0.13 0.11 0.10 -0.04 7.03 7.07 2biuX1 ASN 13 HD22 -0.14 0.04 0.01 -0.04 7.74 7.61 2biuX1 GLY 14 H -0.00 0.07 -0.31 -0.55 8.43 7.64 2biuX1 GLY 14 HA2 0.01 -0.02 0.22 -0.51 4.01 3.71 2biuX1 GLY 14 HA3 -0.00 0.11 0.29 -0.51 4.01 3.89 2biuX1 LYS 15 H -0.01 0.42 -0.45 -0.55 8.42 7.83 2biuX1 LYS 15 HA 0.01 0.22 0.95 -0.75 4.32 4.74 2biuX1 LYS 15 HB2 -0.00 0.07 0.07 -0.04 1.87 1.96 2biuX1 LYS 15 HB3 0.01 0.03 0.02 -0.04 1.79 1.81 2biuX1 LYS 15 HG2 -0.01 0.09 -0.13 -0.04 1.46 1.37 2biuX1 LYS 15 HG3 -0.00 -0.04 -0.01 -0.04 1.46 1.37 2biuX1 LYS 15 HD2 0.01 -0.04 0.06 -0.04 1.69 1.68 2biuX1 LYS 15 HD3 0.00 0.23 -0.00 -0.04 1.68 1.87 2biuX1 LYS 15 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 2biuX1 LYS 15 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 2biuX1 PRO 16 HA 0.04 0.05 0.47 -0.51 4.44 4.49 2biuX1 PRO 16 HB2 0.03 -0.02 -0.01 -0.04 2.28 2.24 2biuX1 PRO 16 HB3 0.03 0.01 0.05 -0.04 2.02 2.07 2biuX1 PRO 16 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 2biuX1 PRO 16 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 2biuX1 PRO 16 HD2 0.02 0.12 0.21 -0.04 3.68 3.98 2biuX1 PRO 16 HD3 0.02 0.21 0.20 -0.04 3.65 4.04 2biuX1 LEU 17 H 0.05 0.73 0.50 -0.55 8.37 9.10 2biuX1 LEU 17 HA 0.05 0.17 0.84 -0.75 4.35 4.66 2biuX1 LEU 17 HB2 0.04 0.07 0.05 -0.04 1.64 1.76 2biuX1 LEU 17 HB3 0.04 -0.08 0.03 -0.04 1.64 1.58 2biuX1 LEU 17 HG 0.09 -0.02 -0.18 -0.04 1.64 1.48 2biuX1 LEU 17 HD13 0.11 -0.02 -0.21 -0.04 0.93 0.78 2biuX1 LEU 17 HD23 0.19 0.02 -0.07 -0.04 0.89 0.98 2biuX1 GLY 18 H 0.04 0.16 0.20 -0.55 8.43 8.28 2biuX1 GLY 18 HA2 0.03 0.04 0.27 -0.51 4.01 3.84 2biuX1 GLY 18 HA3 0.02 0.17 0.88 -0.51 4.01 4.57 2biuX1 ARG 19 H 0.03 0.19 0.17 -0.55 8.46 8.29 2biuX1 ARG 19 HA 0.09 0.31 1.06 -0.75 4.34 5.05 2biuX1 ARG 19 HB2 0.04 0.00 -0.11 -0.04 1.90 1.79 2biuX1 ARG 19 HB3 0.02 -0.04 0.05 -0.04 1.80 1.80 2biuX1 ARG 19 HG2 0.08 -0.06 -0.48 -0.04 1.67 1.17 2biuX1 ARG 19 HG3 0.17 0.06 -0.20 -0.04 1.67 1.66 2biuX1 ARG 19 HD2 -0.06 -0.01 -0.13 -0.04 3.22 2.99 2biuX1 ARG 19 HD3 -0.04 -0.01 -0.18 -0.04 3.22 2.95 2biuX1 VAL 20 H 0.11 0.73 0.37 -0.55 8.24 8.90 2biuX1 VAL 20 HA 0.05 0.20 1.05 -0.75 4.13 4.67 2biuX1 VAL 20 HB 0.13 -0.03 0.16 -0.04 2.12 2.34 2biuX1 VAL 20 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.84 2biuX1 VAL 20 HG23 0.05 0.02 -0.07 -0.04 0.95 0.90 2biuX1 VAL 21 H 0.03 0.66 0.31 -0.55 8.24 8.69 2biuX1 VAL 21 HA 0.09 0.32 1.10 -0.75 4.13 4.89 2biuX1 VAL 21 HB 0.01 -0.15 0.17 -0.04 2.12 2.11 2biuX1 VAL 21 HG13 0.02 0.02 -0.10 -0.04 0.97 0.86 2biuX1 VAL 21 HG23 0.04 0.01 -0.14 -0.04 0.95 0.82 2biuX1 LEU 22 H 0.03 0.73 0.35 -0.55 8.37 8.93 2biuX1 LEU 22 HA -0.14 0.21 1.08 -0.75 4.35 4.74 2biuX1 LEU 22 HB2 -0.01 -0.05 -0.02 -0.04 1.64 1.52 2biuX1 LEU 22 HB3 -0.21 0.06 -0.14 -0.04 1.64 1.31 2biuX1 LEU 22 HG 0.02 -0.07 -0.50 -0.04 1.64 1.04 2biuX1 LEU 22 HD13 -0.00 0.00 -0.21 -0.04 0.93 0.68 2biuX1 LEU 22 HD23 -0.11 0.00 -0.26 -0.04 0.89 0.48 2biuX1 GLU 23 H -0.34 0.53 0.36 -0.55 8.60 8.60 2biuX1 GLU 23 HA -0.09 0.28 1.02 -0.75 4.29 4.75 2biuX1 GLU 23 HB2 -0.20 0.00 0.09 -0.04 2.09 1.95 2biuX1 GLU 23 HB3 -0.48 -0.06 0.16 -0.04 1.99 1.57 2biuX1 GLU 23 HG2 -0.03 -0.09 -0.42 -0.04 2.34 1.76 2biuX1 GLU 23 HG3 -0.03 0.14 -0.04 -0.04 2.34 2.36 2biuX1 LEU 24 H -0.02 0.70 0.24 -0.55 8.37 8.76 2biuX1 LEU 24 HA -0.04 0.24 1.00 -0.75 4.35 4.79 2biuX1 LEU 24 HB2 0.07 -0.02 0.18 -0.04 1.64 1.82 2biuX1 LEU 24 HB3 0.14 -0.01 0.08 -0.04 1.64 1.81 2biuX1 LEU 24 HG 0.07 0.05 -0.12 -0.04 1.64 1.59 2biuX1 LEU 24 HD13 0.26 0.02 -0.04 -0.04 0.93 1.12 2biuX1 LEU 24 HD23 -0.06 0.01 -0.27 -0.04 0.89 0.52 2biuX1 LYS 25 H 0.04 0.81 0.23 -0.55 8.42 8.94 2biuX1 LYS 25 HA 0.03 0.09 0.43 -0.75 4.32 4.12 2biuX1 LYS 25 HB2 0.04 0.06 0.03 -0.04 1.87 1.97 2biuX1 LYS 25 HB3 0.03 -0.10 0.12 -0.04 1.79 1.80 2biuX1 LYS 25 HG2 0.04 0.03 -0.14 -0.04 1.46 1.36 2biuX1 LYS 25 HG3 0.03 0.01 -0.11 -0.04 1.46 1.35 2biuX1 LYS 25 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 2biuX1 LYS 25 HD3 0.04 0.01 -0.10 -0.04 1.68 1.59 2biuX1 LYS 25 HE2 0.21 0.00 -0.11 -0.04 2.99 3.05 2biuX1 LYS 25 HE3 0.05 0.01 -0.08 -0.04 2.99 2.94 2biuX1 ALA 26 H 0.04 0.65 0.12 -0.55 8.40 8.66 2biuX1 ALA 26 HA 0.05 0.02 0.18 -0.75 4.34 3.83 2biuX1 ALA 26 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 2biuX1 ASP 27 H 0.02 0.06 -0.27 -0.55 8.40 7.67 2biuX1 ASP 27 HA 0.01 0.15 0.45 -0.75 4.63 4.48 2biuX1 ASP 27 HB2 0.01 0.05 0.02 -0.04 2.71 2.75 2biuX1 ASP 27 HB3 0.01 0.03 0.03 -0.04 2.70 2.74 2biuX1 VAL 28 H 0.03 0.17 -0.35 -0.55 8.24 7.53 2biuX1 VAL 28 HA 0.01 0.20 0.73 -0.75 4.13 4.31 2biuX1 VAL 28 HB 0.03 0.04 0.08 -0.04 2.12 2.23 2biuX1 VAL 28 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 2biuX1 VAL 28 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.81 2biuX1 VAL 29 H 0.04 0.57 0.08 -0.55 8.24 8.38 2biuX1 VAL 29 HA 0.02 0.22 0.87 -0.75 4.13 4.49 2biuX1 VAL 29 HB 0.07 -0.21 0.18 -0.04 2.12 2.11 2biuX1 VAL 29 HG13 0.02 0.02 -0.07 -0.04 0.97 0.90 2biuX1 VAL 29 HG23 0.12 0.01 0.12 -0.04 0.95 1.16 2biuX1 PRO 30 HA 0.03 -0.01 0.44 -0.51 4.44 4.38 2biuX1 PRO 30 HB2 0.01 0.00 0.00 -0.04 2.28 2.25 2biuX1 PRO 30 HB3 0.01 0.20 0.14 -0.04 2.02 2.33 2biuX1 PRO 30 HG2 -0.00 -0.06 0.08 -0.04 2.03 2.00 2biuX1 PRO 30 HG3 0.00 0.12 0.03 -0.04 2.03 2.13 2biuX1 PRO 30 HD2 0.01 0.14 -0.00 -0.04 3.68 3.79 2biuX1 PRO 30 HD3 0.01 0.28 -0.34 -0.04 3.65 3.55 2biuX1 LYS 31 H 0.01 0.17 -0.14 -0.55 8.42 7.90 2biuX1 LYS 31 HA 0.03 0.12 0.38 -0.75 4.32 4.10 2biuX1 LYS 31 HB2 0.00 -0.02 0.07 -0.04 1.87 1.88 2biuX1 LYS 31 HB3 -0.21 0.05 0.02 -0.04 1.79 1.61 2biuX1 LYS 31 HG2 -0.13 0.04 0.01 -0.04 1.46 1.33 2biuX1 LYS 31 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.37 2biuX1 LYS 31 HD2 -0.05 0.00 0.02 -0.04 1.69 1.62 2biuX1 LYS 31 HD3 -0.16 0.03 -0.00 -0.04 1.68 1.50 2biuX1 LYS 31 HE2 -0.07 0.03 0.01 -0.04 2.99 2.92 2biuX1 LYS 31 HE3 -0.11 0.01 -0.00 -0.04 2.99 2.85 2biuX1 THR 32 H 0.07 0.09 -0.21 -0.55 8.28 7.68 2biuX1 THR 32 HA 0.16 0.11 0.44 -0.75 4.39 4.34 2biuX1 THR 32 HB 0.04 0.08 0.08 -0.04 4.32 4.49 2biuX1 THR 32 HG23 -0.30 0.01 -0.08 -0.04 1.22 0.81 2biuX1 ALA 33 H 0.05 0.65 -0.05 -0.55 8.40 8.51 2biuX1 ALA 33 HA 0.15 0.02 0.44 -0.75 4.34 4.19 2biuX1 ALA 33 HB3 0.09 0.02 -0.07 -0.04 1.41 1.40 2biuX1 GLU 34 H 0.03 0.58 -0.21 -0.55 8.60 8.46 2biuX1 GLU 34 HA 0.00 -0.01 0.37 -0.75 4.29 3.90 2biuX1 GLU 34 HB2 0.02 0.06 0.13 -0.04 2.09 2.26 2biuX1 GLU 34 HB3 0.06 0.08 0.15 -0.04 1.99 2.24 2biuX1 GLU 34 HG2 0.02 0.02 -0.02 -0.04 2.34 2.32 2biuX1 GLU 34 HG3 -0.08 -0.02 -0.21 -0.04 2.34 1.98 2biuX1 ASN 35 H -0.07 0.45 -0.20 -0.55 8.53 8.17 2biuX1 ASN 35 HA -0.33 -0.03 0.49 -0.75 4.76 4.14 2biuX1 ASN 35 HB2 -0.43 0.05 0.17 -0.04 2.88 2.62 2biuX1 ASN 35 HB3 -0.08 0.15 0.19 -0.04 2.79 3.00 2biuX1 ASN 35 HD21 0.25 0.28 0.12 -0.04 7.03 7.64 2biuX1 ASN 35 HD22 0.22 -0.02 -0.03 -0.04 7.74 7.87 2biuX1 PHE 36 H 0.09 0.48 -0.14 -0.55 8.34 8.21 2biuX1 PHE 36 HA 0.04 0.04 0.39 -0.75 4.62 4.34 2biuX1 PHE 36 HB2 -0.12 0.07 0.07 -0.04 3.15 3.13 2biuX1 PHE 36 HB3 0.11 0.06 0.07 -0.04 3.06 3.26 2biuX1 PHE 36 HD2 0.10 0.04 -0.17 -0.04 7.28 7.20 2biuX1 PHE 36 HE2 -1.08 -0.01 -0.15 -0.04 7.38 6.10 2biuX1 PHE 36 HZ -0.87 -0.02 -0.15 -0.04 7.32 6.24 2biuX1 ARG 37 H 0.11 0.67 -0.10 -0.55 8.46 8.59 2biuX1 ARG 37 HA 0.05 -0.03 0.34 -0.75 4.34 3.94 2biuX1 ARG 37 HB2 0.07 0.04 0.10 -0.04 1.90 2.06 2biuX1 ARG 37 HB3 -0.01 0.11 0.17 -0.04 1.80 2.03 2biuX1 ARG 37 HG2 -0.03 -0.05 -0.12 -0.04 1.67 1.43 2biuX1 ARG 37 HG3 0.02 -0.08 0.01 -0.04 1.67 1.58 2biuX1 ARG 37 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 2biuX1 ARG 37 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 2biuX1 ALA 38 H -0.13 0.66 -0.10 -0.55 8.40 8.28 2biuX1 ALA 38 HA -0.18 -0.03 0.41 -0.75 4.34 3.79 2biuX1 ALA 38 HB3 -0.23 0.02 0.12 -0.04 1.41 1.28 2biuX1 LEU 39 H -0.31 0.50 -0.19 -0.55 8.37 7.83 2biuX1 LEU 39 HA -0.53 0.13 0.68 -0.75 4.35 3.88 2biuX1 LEU 39 HB2 -0.73 0.11 0.19 -0.04 1.64 1.17 2biuX1 LEU 39 HB3 -1.38 -0.15 0.14 -0.04 1.64 0.21 2biuX1 LEU 39 HG -0.28 0.12 0.11 -0.04 1.64 1.55 2biuX1 LEU 39 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.86 2biuX1 LEU 39 HD23 -0.21 -0.00 -0.07 -0.04 0.89 0.58 2biuX1 CYS 40 H -0.32 0.51 -0.19 -0.55 8.50 7.95 2biuX1 CYS 40 HA -0.17 -0.02 0.54 -0.75 4.58 4.18 2biuX1 CYS 40 HB2 -0.16 0.19 0.18 -0.04 2.97 3.14 2biuX1 CYS 40 HB3 -0.20 -0.09 0.02 -0.04 2.97 2.65 2biuX1 THR 41 H -0.19 0.38 -0.03 -0.55 8.28 7.89 2biuX1 THR 41 HA -0.13 0.10 0.57 -0.75 4.39 4.18 2biuX1 THR 41 HB -0.10 0.03 0.12 -0.04 4.32 4.33 2biuX1 THR 41 HG23 -0.08 0.03 0.06 -0.04 1.22 1.19 2biuX1 GLY 42 H -0.27 0.34 -0.24 -0.55 8.43 7.71 2biuX1 GLY 42 HA2 -0.34 0.23 0.28 -0.51 4.01 3.66 2biuX1 GLY 42 HA3 -0.20 0.10 0.40 -0.51 4.01 3.79 2biuX1 GLU 43 H -0.22 0.12 -0.10 -0.55 8.60 7.85 2biuX1 GLU 43 HA -0.14 0.12 0.19 -0.75 4.29 3.70 2biuX1 GLU 43 HB2 -0.12 0.03 0.09 -0.04 2.09 2.05 2biuX1 GLU 43 HB3 -0.12 -0.00 0.05 -0.04 1.99 1.88 2biuX1 GLU 43 HG2 -0.21 -0.03 0.12 -0.04 2.34 2.19 2biuX1 GLU 43 HG3 -0.17 0.04 -0.13 -0.04 2.34 2.04 2biuX1 LYS 44 H -0.41 0.10 -0.32 -0.55 8.42 7.23 2biuX1 LYS 44 HA -0.23 0.18 0.72 -0.75 4.32 4.24 2biuX1 LYS 44 HB2 -1.10 0.01 -0.03 -0.04 1.87 0.71 2biuX1 LYS 44 HB3 -0.38 0.05 0.12 -0.04 1.79 1.53 2biuX1 LYS 44 HG2 -0.38 -0.08 -0.02 -0.04 1.46 0.94 2biuX1 LYS 44 HG3 -0.37 -0.01 0.00 -0.04 1.46 1.04 2biuX1 LYS 44 HD2 -0.16 0.06 0.00 -0.04 1.69 1.55 2biuX1 LYS 44 HD3 -0.18 0.04 -0.16 -0.04 1.68 1.33 2biuX1 LYS 44 HE2 -0.18 -0.06 -0.04 -0.04 2.99 2.67 2biuX1 LYS 44 HE3 -0.20 -0.01 -0.02 -0.04 2.99 2.72 2biuX1 GLY 45 H -0.30 0.55 -0.17 -0.55 8.43 7.96 2biuX1 GLY 45 HA2 -0.09 0.03 0.28 -0.51 4.01 3.72 2biuX1 GLY 45 HA3 -0.04 0.13 0.73 -0.51 4.01 4.32 2biuX1 PHE 46 H -0.62 0.14 -0.02 -0.55 8.34 7.29 2biuX1 PHE 46 HA -0.22 0.15 0.50 -0.75 4.62 4.29 2biuX1 PHE 46 HB2 -0.29 -0.06 0.05 -0.04 3.15 2.81 2biuX1 PHE 46 HB3 -0.08 0.14 -0.07 -0.04 3.06 3.02 2biuX1 PHE 46 HD2 -0.20 0.03 -0.37 -0.04 7.28 6.70 2biuX1 PHE 46 HE2 -0.03 0.03 -0.25 -0.04 7.38 7.09 2biuX1 PHE 46 HZ -0.06 0.06 -0.13 -0.04 7.32 7.16 2biuX1 GLY 47 H -0.64 0.32 0.19 -0.55 8.43 7.75 2biuX1 GLY 47 HA2 -1.03 -0.02 0.36 -0.51 4.01 2.82 2biuX1 GLY 47 HA3 -0.57 0.25 0.79 -0.51 4.01 3.98 2biuX1 TYR 48 H -0.38 0.58 0.20 -0.55 8.29 8.13 2biuX1 TYR 48 HA 0.03 0.02 0.09 -0.75 4.56 3.94 2biuX1 TYR 48 HB2 -0.14 0.08 -0.01 -0.04 3.06 2.96 2biuX1 TYR 48 HB3 0.03 -0.07 -0.00 -0.04 2.98 2.90 2biuX1 TYR 48 HD2 -0.11 -0.02 -0.12 -0.04 7.15 6.86 2biuX1 TYR 48 HE2 -0.63 0.08 0.05 -0.04 6.85 6.31 2biuX1 LYS 49 H -0.06 0.10 -0.23 -0.55 8.42 7.68 2biuX1 LYS 49 HA 0.05 0.01 0.24 -0.75 4.32 3.86 2biuX1 LYS 49 HB2 -0.03 0.01 0.05 -0.04 1.87 1.85 2biuX1 LYS 49 HB3 -0.03 0.00 0.03 -0.04 1.79 1.75 2biuX1 LYS 49 HG2 0.02 0.05 -0.23 -0.04 1.46 1.27 2biuX1 LYS 49 HG3 0.02 0.04 -0.02 -0.04 1.46 1.46 2biuX1 LYS 49 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 2biuX1 LYS 49 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.59 2biuX1 LYS 49 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 2biuX1 LYS 49 HE3 0.02 0.12 0.07 -0.04 2.99 3.16 2biuX1 GLY 50 H 0.08 0.65 0.32 -0.55 8.43 8.94 2biuX1 GLY 50 HA2 0.07 -0.04 0.38 -0.51 4.01 3.90 2biuX1 GLY 50 HA3 0.07 0.07 0.58 -0.51 4.01 4.22 2biuX1 SER 51 H 0.16 0.51 -0.19 -0.55 8.46 8.39 2biuX1 SER 51 HA 0.25 0.16 0.61 -0.75 4.49 4.75 2biuX1 SER 51 HB2 0.32 -0.18 0.02 -0.04 3.95 4.06 2biuX1 SER 51 HB3 0.34 0.10 -0.02 -0.04 3.93 4.32 2biuX1 THR 52 H 0.22 0.08 0.16 -0.55 8.28 8.19 2biuX1 THR 52 HA 0.17 0.23 1.17 -0.75 4.39 5.21 2biuX1 THR 52 HB 0.15 0.21 0.06 -0.04 4.32 4.70 2biuX1 THR 52 HG23 0.07 -0.00 -0.15 -0.04 1.22 1.10 2biuX1 PHE 53 H 0.39 0.49 0.19 -0.55 8.34 8.85 2biuX1 PHE 53 HA -0.05 0.11 0.94 -0.75 4.62 4.86 2biuX1 PHE 53 HB2 0.03 -0.00 0.16 -0.04 3.15 3.29 2biuX1 PHE 53 HB3 -0.04 0.03 -0.04 -0.04 3.06 2.97 2biuX1 PHE 53 HD2 -0.02 -0.00 -0.30 -0.04 7.28 6.91 2biuX1 PHE 53 HE2 0.05 0.02 -0.21 -0.04 7.38 7.19 2biuX1 PHE 53 HZ 0.18 -0.02 -0.16 -0.04 7.32 7.27 2biuX1 HIS 54 H -0.10 0.17 0.11 -0.55 8.41 8.05 2biuX1 HIS 54 HA 0.07 0.17 0.56 -0.75 4.63 4.67 2biuX1 HIS 54 HB2 0.04 0.12 0.03 -0.04 3.26 3.41 2biuX1 HIS 54 HB3 0.05 -0.05 -0.14 -0.04 3.20 3.01 2biuX1 HIS 54 HD2 0.01 0.15 -0.40 -0.04 6.97 6.68 2biuX1 HIS 54 HE1 -0.08 0.01 -0.18 -0.04 7.75 7.46 2biuX1 ARG 55 H -0.36 0.25 -0.02 -0.55 8.46 7.77 2biuX1 ARG 55 HA -0.05 0.47 0.88 -0.75 4.34 4.88 2biuX1 ARG 55 HB2 -0.14 0.08 -0.18 -0.04 1.90 1.61 2biuX1 ARG 55 HB3 -0.45 -0.14 0.06 -0.04 1.80 1.23 2biuX1 ARG 55 HG2 -0.10 -0.07 -0.21 -0.04 1.67 1.25 2biuX1 ARG 55 HG3 -0.02 0.08 0.02 -0.04 1.67 1.71 2biuX1 ARG 55 HD2 0.03 0.05 -0.04 -0.04 3.22 3.22 2biuX1 ARG 55 HD3 -0.06 -0.08 -0.06 -0.04 3.22 2.98 2biuX1 VAL 56 H -0.00 0.70 0.19 -0.55 8.24 8.58 2biuX1 VAL 56 HA -0.03 0.12 1.07 -0.75 4.13 4.55 2biuX1 VAL 56 HB 0.04 0.05 -0.00 -0.04 2.12 2.16 2biuX1 VAL 56 HG13 -0.01 0.05 -0.23 -0.04 0.97 0.73 2biuX1 VAL 56 HG23 0.06 -0.04 -0.29 -0.04 0.95 0.65 2biuX1 ILE 57 H -0.02 0.58 0.28 -0.55 8.25 8.54 2biuX1 ILE 57 HA 0.06 0.36 0.96 -0.75 4.18 4.82 2biuX1 ILE 57 HB 0.21 -0.16 0.12 -0.04 1.89 2.02 2biuX1 ILE 57 HG12 0.09 0.18 -0.15 -0.04 1.49 1.56 2biuX1 ILE 57 HG13 0.04 -0.17 -0.40 -0.04 1.21 0.64 2biuX1 ILE 57 HG23 0.19 0.04 -0.13 -0.04 0.93 1.00 2biuX1 ILE 57 HD13 0.19 -0.00 -0.11 -0.04 0.88 0.93 2biuX1 PRO 58 HA 0.03 -0.04 0.36 -0.51 4.44 4.29 2biuX1 PRO 58 HB2 0.03 -0.00 -0.07 -0.04 2.28 2.20 2biuX1 PRO 58 HB3 0.01 0.03 -0.03 -0.04 2.02 2.00 2biuX1 PRO 58 HG2 0.03 0.04 -0.18 -0.04 2.03 1.88 2biuX1 PRO 58 HG3 0.02 0.29 -0.09 -0.04 2.03 2.20 2biuX1 PRO 58 HD2 0.05 0.04 -0.18 -0.04 3.68 3.55 2biuX1 PRO 58 HD3 0.04 0.18 0.03 -0.04 3.65 3.86 2biuX1 SER 59 H 0.06 0.11 0.10 -0.55 8.46 8.17 2biuX1 SER 59 HA 0.09 0.01 0.23 -0.75 4.49 4.06 2biuX1 SER 59 HB2 0.07 0.21 0.02 -0.04 3.95 4.20 2biuX1 SER 59 HB3 0.07 -0.02 0.18 -0.04 3.93 4.11 2biuX1 PHE 60 H 0.19 0.19 -0.26 -0.55 8.34 7.91 2biuX1 PHE 60 HA 0.14 0.10 0.60 -0.75 4.62 4.70 2biuX1 PHE 60 HB2 0.10 0.10 -0.20 -0.04 3.15 3.11 2biuX1 PHE 60 HB3 0.06 0.08 0.05 -0.04 3.06 3.21 2biuX1 PHE 60 HD2 0.10 -0.01 -0.07 -0.04 7.28 7.26 2biuX1 PHE 60 HE2 -0.09 -0.02 -0.10 -0.04 7.38 7.13 2biuX1 PHE 60 HZ -0.04 -0.01 -0.10 -0.04 7.32 7.13 2biuX1 MET 61 H -0.04 0.52 0.27 -0.55 8.47 8.67 2biuX1 MET 61 HA -0.02 0.08 0.72 -0.75 4.52 4.54 2biuX1 MET 61 HB2 0.01 0.01 -0.16 -0.04 2.15 1.97 2biuX1 MET 61 HB3 -0.20 0.06 -0.28 -0.04 2.03 1.57 2biuX1 MET 61 HG2 -1.43 0.02 -0.24 -0.04 2.63 0.94 2biuX1 MET 61 HG3 -1.78 -0.05 -0.17 -0.04 2.56 0.52 2biuX1 MET 61 HE3 -0.32 -0.02 -0.15 -0.04 2.10 1.57 2biuX1 CYS 62 H 0.04 0.59 0.30 -0.55 8.50 8.88 2biuX1 CYS 62 HA 0.02 0.18 1.03 -0.75 4.58 5.06 2biuX1 CYS 62 HB2 0.14 -0.09 0.15 -0.04 2.97 3.14 2biuX1 CYS 62 HB3 0.04 0.05 -0.03 -0.04 2.97 2.99 2biuX1 GLN 63 H -0.02 0.76 0.36 -0.55 8.47 9.02 2biuX1 GLN 63 HA -0.15 0.23 1.13 -0.75 4.36 4.81 2biuX1 GLN 63 HB2 -0.19 -0.06 -0.04 -0.04 2.15 1.82 2biuX1 GLN 63 HB3 -0.31 0.09 0.20 -0.04 2.02 1.96 2biuX1 GLN 63 HG2 -0.20 -0.07 -0.12 -0.04 2.40 1.96 2biuX1 GLN 63 HG3 -0.08 0.09 0.02 -0.04 2.39 2.38 2biuX1 GLN 63 HE21 0.08 0.07 -0.04 -0.04 6.97 7.04 2biuX1 GLN 63 HE22 0.14 -0.06 -0.06 -0.04 7.69 7.67 2biuX1 ALA 64 H -0.73 0.71 0.45 -0.55 8.40 8.28 2biuX1 ALA 64 HA -0.34 0.08 0.89 -0.75 4.34 4.21 2biuX1 ALA 64 HB3 -1.62 0.00 -0.04 -0.04 1.41 -0.29 2biuX1 GLY 65 H -0.14 0.29 0.14 -0.55 8.43 8.18 2biuX1 GLY 65 HA2 0.34 0.07 0.27 -0.51 4.01 4.18 2biuX1 GLY 65 HA3 0.24 0.29 0.54 -0.51 4.01 4.57 2biuX1 ASP 66 H 0.04 0.17 -0.19 -0.55 8.40 7.87 2biuX1 ASP 66 HA -0.18 0.17 0.57 -0.75 4.63 4.44 2biuX1 ASP 66 HB2 -0.20 0.21 -0.04 -0.04 2.71 2.65 2biuX1 ASP 66 HB3 -0.28 0.08 0.15 -0.04 2.70 2.60 2biuX1 PHE 67 H -0.43 0.38 0.04 -0.55 8.34 7.78 2biuX1 PHE 67 HA -0.07 0.15 0.49 -0.75 4.62 4.44 2biuX1 PHE 67 HB2 0.08 0.19 0.13 -0.04 3.15 3.50 2biuX1 PHE 67 HB3 0.16 -0.04 -0.08 -0.04 3.06 3.07 2biuX1 PHE 67 HD2 0.09 0.05 -0.14 -0.04 7.28 7.23 2biuX1 PHE 67 HE2 -0.10 0.07 -0.01 -0.04 7.38 7.30 2biuX1 PHE 67 HZ 0.05 0.16 -0.08 -0.04 7.32 7.41 2biuX1 THR 68 H -0.48 -0.21 -0.20 -0.55 8.28 6.84 2biuX1 THR 68 HA -0.12 0.38 0.99 -0.75 4.39 4.88 2biuX1 THR 68 HB -0.15 0.14 0.04 -0.04 4.32 4.31 2biuX1 THR 68 HG23 -0.37 0.03 -0.07 -0.04 1.22 0.77 2biuX1 ASN 69 H -0.34 -0.24 0.00 -0.55 8.53 7.41 2biuX1 ASN 69 HA -0.09 0.38 0.86 -0.75 4.76 5.15 2biuX1 ASN 69 HB2 -0.16 -0.28 0.01 -0.04 2.88 2.42 2biuX1 ASN 69 HB3 -0.08 0.09 0.04 -0.04 2.79 2.80 2biuX1 ASN 69 HD21 -0.08 0.11 -0.13 -0.04 7.03 6.89 2biuX1 ASN 69 HD22 -0.09 -0.08 -0.30 -0.04 7.74 7.24 2biuX1 HIS 70 H -0.42 0.05 0.02 -0.55 8.41 7.51 2biuX1 HIS 70 HA -0.06 0.09 0.39 -0.75 4.63 4.29 2biuX1 HIS 70 HB2 -0.01 0.18 -0.20 -0.04 3.26 3.20 2biuX1 HIS 70 HB3 0.02 -0.00 0.14 -0.04 3.20 3.32 2biuX1 HIS 70 HD2 0.08 -0.17 0.07 -0.04 6.97 6.90 2biuX1 HIS 70 HE1 0.05 0.07 -0.14 -0.04 7.75 7.69 2biuX1 ASN 71 H -0.25 -0.32 -0.22 -0.55 8.53 7.20 2biuX1 ASN 71 HA -0.13 0.27 0.82 -0.75 4.76 4.97 2biuX1 ASN 71 HB2 -0.02 0.04 0.12 -0.04 2.88 2.98 2biuX1 ASN 71 HB3 -0.01 0.19 -0.22 -0.04 2.79 2.70 2biuX1 ASN 71 HD21 -0.03 -0.03 -0.04 -0.04 7.03 6.89 2biuX1 ASN 71 HD22 -0.01 0.06 -0.03 -0.04 7.74 7.72 2biuX1 GLY 72 H -0.51 -0.16 0.07 -0.55 8.43 7.28 2biuX1 GLY 72 HA2 -0.20 0.00 0.28 -0.51 4.01 3.59 2biuX1 GLY 72 HA3 -0.04 0.33 0.79 -0.51 4.01 4.58 2biuX1 THR 73 H -0.13 -0.02 -0.18 -0.55 8.28 7.40 2biuX1 THR 73 HA -0.05 0.29 0.73 -0.75 4.39 4.61 2biuX1 THR 73 HB -0.04 0.06 0.09 -0.04 4.32 4.38 2biuX1 THR 73 HG23 -0.03 0.03 -0.11 -0.04 1.22 1.06 2biuX1 GLY 74 H -0.16 -0.22 -0.16 -0.55 8.43 7.35 2biuX1 GLY 74 HA2 -0.13 0.40 0.73 -0.51 4.01 4.51 2biuX1 GLY 74 HA3 -0.19 -0.22 0.30 -0.51 4.01 3.39 2biuX1 GLY 75 H -0.36 -0.00 0.15 -0.55 8.43 7.67 2biuX1 GLY 75 HA2 -0.90 -0.05 0.46 -0.51 4.01 3.01 2biuX1 GLY 75 HA3 -0.29 0.14 0.83 -0.51 4.01 4.17 2biuX1 LYS 76 H -0.31 0.29 0.19 -0.55 8.42 8.04 2biuX1 LYS 76 HA -0.01 0.30 0.52 -0.75 4.32 4.38 2biuX1 LYS 76 HB2 -0.06 0.08 -0.01 -0.04 1.87 1.84 2biuX1 LYS 76 HB3 -0.15 0.07 -0.08 -0.04 1.79 1.59 2biuX1 LYS 76 HG2 -0.18 -0.20 -0.16 -0.04 1.46 0.88 2biuX1 LYS 76 HG3 -0.13 0.11 -0.32 -0.04 1.46 1.08 2biuX1 LYS 76 HD2 -0.35 0.06 -0.14 -0.04 1.69 1.21 2biuX1 LYS 76 HD3 -0.25 -0.03 -0.13 -0.04 1.68 1.24 2biuX1 LYS 76 HE2 -0.32 -0.08 -0.12 -0.04 2.99 2.43 2biuX1 LYS 76 HE3 -2.01 0.03 -0.17 -0.04 2.99 0.80 2biuX1 SER 77 H 0.12 0.48 0.15 -0.55 8.46 8.68 2biuX1 SER 77 HA 0.15 0.18 0.71 -0.75 4.49 4.78 2biuX1 SER 77 HB2 0.01 -0.08 0.11 -0.04 3.95 3.95 2biuX1 SER 77 HB3 0.45 0.13 -0.02 -0.04 3.93 4.45 2biuX1 ILE 78 H -0.29 0.14 0.14 -0.55 8.25 7.70 2biuX1 ILE 78 HA 0.08 0.16 0.51 -0.75 4.18 4.18 2biuX1 ILE 78 HB -0.31 0.04 0.08 -0.04 1.89 1.65 2biuX1 ILE 78 HG12 -0.90 -0.07 0.10 -0.04 1.49 0.57 2biuX1 ILE 78 HG13 -1.46 0.05 -0.20 -0.04 1.21 -0.43 2biuX1 ILE 78 HG23 -0.30 0.00 0.02 -0.04 0.93 0.62 2biuX1 ILE 78 HD13 -0.41 0.01 -0.11 -0.04 0.88 0.33 2biuX1 TYR 79 H -0.24 0.00 -0.34 -0.55 8.29 7.16 2biuX1 TYR 79 HA -0.02 0.17 0.56 -0.75 4.56 4.51 2biuX1 TYR 79 HB2 -0.04 0.05 -0.10 -0.04 3.06 2.93 2biuX1 TYR 79 HB3 -0.03 0.02 0.03 -0.04 2.98 2.96 2biuX1 TYR 79 HD2 -0.45 0.06 -0.07 -0.04 7.15 6.65 2biuX1 TYR 79 HE2 -0.56 0.04 -0.04 -0.04 6.85 6.26 2biuX1 GLY 80 H 0.10 0.30 -0.24 -0.55 8.43 8.04 2biuX1 GLY 80 HA2 0.06 0.08 0.29 -0.51 4.01 3.92 2biuX1 GLY 80 HA3 0.09 0.11 0.37 -0.51 4.01 4.07 2biuX1 SER 81 H 0.04 0.16 0.13 -0.55 8.46 8.25 2biuX1 SER 81 HA 0.01 0.01 0.36 -0.75 4.49 4.12 2biuX1 SER 81 HB2 -0.01 0.06 0.09 -0.04 3.95 4.05 2biuX1 SER 81 HB3 -0.01 -0.01 0.12 -0.04 3.93 3.99 2biuX1 ARG 82 H 0.10 0.14 -0.11 -0.55 8.46 8.04 2biuX1 ARG 82 HA 0.13 0.43 0.73 -0.75 4.34 4.88 2biuX1 ARG 82 HB2 0.04 -0.08 -0.07 -0.04 1.90 1.75 2biuX1 ARG 82 HB3 0.02 0.05 -0.11 -0.04 1.80 1.72 2biuX1 ARG 82 HG2 0.01 0.12 -0.22 -0.04 1.67 1.54 2biuX1 ARG 82 HG3 0.03 -0.02 -0.57 -0.04 1.67 1.06 2biuX1 ARG 82 HD2 0.01 -0.08 -0.10 -0.04 3.22 3.02 2biuX1 ARG 82 HD3 0.00 0.06 -0.04 -0.04 3.22 3.21 2biuX1 PHE 83 H -0.05 0.55 0.16 -0.55 8.34 8.44 2biuX1 PHE 83 HA 0.02 0.16 0.56 -0.75 4.62 4.61 2biuX1 PHE 83 HB2 -0.03 0.01 0.08 -0.04 3.15 3.17 2biuX1 PHE 83 HB3 0.16 -0.02 -0.16 -0.04 3.06 2.99 2biuX1 PHE 83 HD2 0.06 0.05 -0.15 -0.04 7.28 7.20 2biuX1 PHE 83 HE2 0.05 0.06 -0.13 -0.04 7.38 7.32 2biuX1 PHE 83 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.20 2biuX1 PRO 84 HA -0.07 0.00 0.42 -0.51 4.44 4.29 2biuX1 PRO 84 HB2 -0.01 0.04 -0.17 -0.04 2.28 2.10 2biuX1 PRO 84 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 2biuX1 PRO 84 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 2biuX1 PRO 84 HG3 0.01 0.08 0.04 -0.04 2.03 2.13 2biuX1 PRO 84 HD2 0.14 0.07 0.13 -0.04 3.68 3.98 2biuX1 PRO 84 HD3 0.10 0.18 0.16 -0.04 3.65 4.05 2biuX1 ASP 85 H -0.09 0.07 0.19 -0.55 8.40 8.03 2biuX1 ASP 85 HA -0.19 0.02 0.66 -0.75 4.63 4.37 2biuX1 ASP 85 HB2 -0.14 0.05 0.13 -0.04 2.71 2.71 2biuX1 ASP 85 HB3 -0.60 0.03 -0.09 -0.04 2.70 2.01 2biuX1 GLU 86 H -0.12 0.09 0.17 -0.55 8.60 8.19 2biuX1 GLU 86 HA -0.06 0.11 0.33 -0.75 4.29 3.91 2biuX1 GLU 86 HB2 0.05 0.01 0.12 -0.04 2.09 2.23 2biuX1 GLU 86 HB3 -0.03 -0.04 0.19 -0.04 1.99 2.06 2biuX1 GLU 86 HG2 -0.02 0.11 -0.04 -0.04 2.34 2.34 2biuX1 GLU 86 HG3 -0.02 0.07 0.06 -0.04 2.34 2.41 2biuX1 ASN 87 H -0.25 0.24 0.16 -0.55 8.53 8.13 2biuX1 ASN 87 HA -0.30 0.15 0.20 -0.75 4.76 4.06 2biuX1 ASN 87 HB2 -0.04 -0.07 0.18 -0.04 2.88 2.91 2biuX1 ASN 87 HB3 -0.07 0.28 0.20 -0.04 2.79 3.16 2biuX1 ASN 87 HD21 -0.01 0.35 0.03 -0.04 7.03 7.35 2biuX1 ASN 87 HD22 -0.03 0.08 -0.06 -0.04 7.74 7.68 2biuX1 PHE 88 H 0.02 0.23 0.06 -0.55 8.34 8.10 2biuX1 PHE 88 HA 0.04 0.18 0.89 -0.75 4.62 4.97 2biuX1 PHE 88 HB2 0.03 0.06 0.11 -0.04 3.15 3.32 2biuX1 PHE 88 HB3 0.05 -0.08 0.23 -0.04 3.06 3.22 2biuX1 PHE 88 HD2 0.05 0.07 -0.14 -0.04 7.28 7.22 2biuX1 PHE 88 HE2 0.02 -0.01 -0.40 -0.04 7.38 6.95 2biuX1 PHE 88 HZ -0.01 -0.03 -0.17 -0.04 7.32 7.06 2biuX1 THR 89 H 0.04 0.08 -0.20 -0.55 8.28 7.65 2biuX1 THR 89 HA 0.06 0.09 0.32 -0.75 4.39 4.11 2biuX1 THR 89 HB 0.02 -0.04 0.08 -0.04 4.32 4.34 2biuX1 THR 89 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 2biuX1 LEU 90 H 0.03 0.04 -0.04 -0.55 8.37 7.86 2biuX1 LEU 90 HA -0.01 0.08 0.63 -0.75 4.35 4.29 2biuX1 LEU 90 HB2 -0.02 0.08 0.06 -0.04 1.64 1.72 2biuX1 LEU 90 HB3 -0.07 0.04 -0.02 -0.04 1.64 1.55 2biuX1 LEU 90 HG -0.00 -0.05 -0.05 -0.04 1.64 1.51 2biuX1 LEU 90 HD13 0.00 0.00 -0.08 -0.04 0.93 0.81 2biuX1 LEU 90 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 2biuX1 LYS 91 H -0.04 0.12 0.18 -0.55 8.42 8.12 2biuX1 LYS 91 HA 0.00 0.22 0.87 -0.75 4.32 4.66 2biuX1 LYS 91 HB2 0.00 -0.03 -0.01 -0.04 1.87 1.79 2biuX1 LYS 91 HB3 0.05 -0.03 0.04 -0.04 1.79 1.80 2biuX1 LYS 91 HG2 0.02 0.07 -0.05 -0.04 1.46 1.46 2biuX1 LYS 91 HG3 0.03 0.00 -0.02 -0.04 1.46 1.43 2biuX1 LYS 91 HD2 0.07 -0.09 -0.01 -0.04 1.69 1.62 2biuX1 LYS 91 HD3 0.07 0.15 -0.44 -0.04 1.68 1.42 2biuX1 LYS 91 HE2 0.05 0.16 -0.00 -0.04 2.99 3.16 2biuX1 LYS 91 HE3 0.05 -0.08 -0.02 -0.04 2.99 2.90 2biuX1 HIS 92 H 0.15 0.20 0.03 -0.55 8.41 8.25 2biuX1 HIS 92 HA -0.05 0.11 0.57 -0.75 4.63 4.50 2biuX1 HIS 92 HB2 -0.09 0.04 -0.05 -0.04 3.26 3.11 2biuX1 HIS 92 HB3 -0.09 -0.12 0.06 -0.04 3.20 3.01 2biuX1 HIS 92 HD2 -0.02 -0.00 -0.12 -0.04 6.97 6.79 2biuX1 HIS 92 HE1 0.18 0.24 -0.09 -0.04 7.75 8.03 2biuX1 VAL 93 H -0.04 0.36 0.06 -0.55 8.24 8.07 2biuX1 VAL 93 HA 0.02 0.09 0.20 -0.75 4.13 3.68 2biuX1 VAL 93 HB -0.02 0.02 0.04 -0.04 2.12 2.13 2biuX1 VAL 93 HG13 -0.02 0.03 -0.09 -0.04 0.97 0.84 2biuX1 VAL 93 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.82 2biuX1 GLY 94 H 0.00 0.14 -0.14 -0.55 8.43 7.90 2biuX1 GLY 94 HA2 0.03 -0.04 0.15 -0.51 4.01 3.64 2biuX1 GLY 94 HA3 0.01 0.17 0.32 -0.51 4.01 4.00 2biuX1 PRO 95 HA 0.03 0.04 0.01 -0.51 4.44 4.00 2biuX1 PRO 95 HB2 0.01 -0.00 -0.07 -0.04 2.28 2.18 2biuX1 PRO 95 HB3 0.02 0.09 -0.05 -0.04 2.02 2.04 2biuX1 PRO 95 HG2 0.02 0.05 0.00 -0.04 2.03 2.06 2biuX1 PRO 95 HG3 0.03 0.21 -0.18 -0.04 2.03 2.05 2biuX1 PRO 95 HD2 0.01 0.15 0.09 -0.04 3.68 3.89 2biuX1 PRO 95 HD3 0.03 0.02 0.01 -0.04 3.65 3.67 2biuX1 GLY 96 H 0.00 0.74 0.24 -0.55 8.43 8.87 2biuX1 GLY 96 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.83 2biuX1 GLY 96 HA3 0.01 0.15 0.60 -0.51 4.01 4.26 2biuX1 VAL 97 H -0.03 0.32 -0.16 -0.55 8.24 7.82 2biuX1 VAL 97 HA -0.10 0.13 0.69 -0.75 4.13 4.09 2biuX1 VAL 97 HB -0.06 0.01 0.17 -0.04 2.12 2.20 2biuX1 VAL 97 HG13 -0.27 -0.01 -0.17 -0.04 0.97 0.48 2biuX1 VAL 97 HG23 -0.08 -0.03 0.10 -0.04 0.95 0.90 2biuX1 LEU 98 H -0.28 0.67 0.34 -0.55 8.37 8.55 2biuX1 LEU 98 HA -0.35 0.29 0.90 -0.75 4.35 4.43 2biuX1 LEU 98 HB2 -0.39 -0.00 -0.17 -0.04 1.64 1.04 2biuX1 LEU 98 HB3 -0.68 -0.14 -0.18 -0.04 1.64 0.61 2biuX1 LEU 98 HG -1.74 -0.02 -0.32 -0.04 1.64 -0.47 2biuX1 LEU 98 HD13 -0.34 0.04 -0.14 -0.04 0.93 0.45 2biuX1 LEU 98 HD23 -1.00 -0.00 -0.22 -0.04 0.89 -0.37 2biuX1 SER 99 H -0.52 0.61 0.33 -0.55 8.46 8.33 2biuX1 SER 99 HA -0.06 0.12 0.93 -0.75 4.49 4.72 2biuX1 SER 99 HB2 -0.42 -0.05 -0.41 -0.04 3.95 3.03 2biuX1 SER 99 HB3 -1.46 0.01 -0.19 -0.04 3.93 2.25 2biuX1 MET 100 H 0.35 0.55 0.18 -0.55 8.47 9.00 2biuX1 MET 100 HA 0.44 0.13 0.83 -0.75 4.52 5.16 2biuX1 MET 100 HB2 0.22 -0.19 0.22 -0.04 2.15 2.36 2biuX1 MET 100 HB3 0.17 0.18 0.05 -0.04 2.03 2.40 2biuX1 MET 100 HG2 0.05 0.00 0.02 -0.04 2.63 2.66 2biuX1 MET 100 HG3 -0.03 -0.06 0.02 -0.04 2.56 2.45 2biuX1 MET 100 HE3 0.20 -0.00 -0.20 -0.04 2.10 2.06 2biuX1 ALA 101 H 0.43 0.29 0.11 -0.55 8.40 8.68 2biuX1 ALA 101 HA 0.40 0.07 0.56 -0.75 4.34 4.61 2biuX1 ALA 101 HB3 0.18 -0.01 -0.11 -0.04 1.41 1.43 2biuX1 ASN 102 H 0.25 0.24 0.13 -0.55 8.53 8.60 2biuX1 ASN 102 HA 0.07 0.17 0.37 -0.75 4.76 4.61 2biuX1 ASN 102 HB2 -0.01 -0.03 0.02 -0.04 2.88 2.82 2biuX1 ASN 102 HB3 0.04 0.07 -0.24 -0.04 2.79 2.61 2biuX1 ASN 102 HD21 -0.56 0.33 0.00 -0.04 7.03 6.76 2biuX1 ASN 102 HD22 -0.06 -0.13 -0.08 -0.04 7.74 7.44 2biuX1 ALA 103 H 0.01 0.24 0.02 -0.55 8.40 8.12 2biuX1 ALA 103 HA 0.04 0.17 0.76 -0.75 4.34 4.55 2biuX1 ALA 103 HB3 0.01 0.02 0.08 -0.04 1.41 1.49 2biuX1 GLY 104 H -0.01 0.05 -0.20 -0.55 8.43 7.72 2biuX1 GLY 104 HA2 -0.01 0.03 0.27 -0.51 4.01 3.78 2biuX1 GLY 104 HA3 0.00 0.24 0.78 -0.51 4.01 4.53 2biuX1 PRO 105 HA 0.04 -0.02 0.41 -0.51 4.44 4.35 2biuX1 PRO 105 HB2 0.02 0.04 0.05 -0.04 2.28 2.35 2biuX1 PRO 105 HB3 0.06 0.02 0.09 -0.04 2.02 2.15 2biuX1 PRO 105 HG2 0.01 0.05 0.08 -0.04 2.03 2.14 2biuX1 PRO 105 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 2biuX1 PRO 105 HD2 0.00 0.15 0.17 -0.04 3.68 3.97 2biuX1 PRO 105 HD3 -0.00 0.10 0.19 -0.04 3.65 3.90 2biuX1 ASN 106 H 0.01 0.05 0.20 -0.55 8.53 8.25 2biuX1 ASN 106 HA -0.07 -0.17 0.41 -0.75 4.76 4.18 2biuX1 ASN 106 HB2 -0.00 0.22 -0.14 -0.04 2.88 2.92 2biuX1 ASN 106 HB3 -0.02 0.01 0.10 -0.04 2.79 2.84 2biuX1 ASN 106 HD21 0.03 0.03 -0.04 -0.04 7.03 7.01 2biuX1 ASN 106 HD22 0.01 0.10 -0.17 -0.04 7.74 7.64 2biuX1 THR 107 H -0.07 0.07 -0.08 -0.55 8.28 7.66 2biuX1 THR 107 HA -0.04 0.22 0.77 -0.75 4.39 4.59 2biuX1 THR 107 HB -0.01 -0.00 0.09 -0.04 4.32 4.36 2biuX1 THR 107 HG23 -0.01 0.11 -0.42 -0.04 1.22 0.86 2biuX1 ASN 108 H -0.26 0.22 0.03 -0.55 8.53 7.97 2biuX1 ASN 108 HA -0.10 0.12 0.56 -0.75 4.76 4.59 2biuX1 ASN 108 HB2 -1.50 0.07 0.06 -0.04 2.88 1.47 2biuX1 ASN 108 HB3 -0.59 0.02 -0.01 -0.04 2.79 2.16 2biuX1 ASN 108 HD21 -0.21 -0.16 -0.07 -0.04 7.03 6.54 2biuX1 ASN 108 HD22 -0.52 0.34 -0.38 -0.04 7.74 7.14 2biuX1 GLY 109 H 0.07 0.10 0.09 -0.55 8.43 8.15 2biuX1 GLY 109 HA2 0.20 0.22 0.78 -0.51 4.01 4.70 2biuX1 GLY 109 HA3 0.09 0.05 0.30 -0.51 4.01 3.93 2biuX1 SER 110 H 0.13 0.08 0.13 -0.55 8.46 8.25 2biuX1 SER 110 HA 0.37 0.19 0.76 -0.75 4.49 5.05 2biuX1 SER 110 HB2 0.58 -0.04 0.21 -0.04 3.95 4.66 2biuX1 SER 110 HB3 0.33 0.38 0.05 -0.04 3.93 4.66 2biuX1 GLN 111 H 0.19 -0.02 0.13 -0.55 8.47 8.23 2biuX1 GLN 111 HA 0.22 0.15 0.71 -0.75 4.36 4.69 2biuX1 GLN 111 HB2 0.14 0.02 0.05 -0.04 2.15 2.32 2biuX1 GLN 111 HB3 0.13 0.05 0.04 -0.04 2.02 2.20 2biuX1 GLN 111 HG2 0.07 -0.13 -0.32 -0.04 2.40 1.98 2biuX1 GLN 111 HG3 0.04 0.00 -0.09 -0.04 2.39 2.31 2biuX1 GLN 111 HE21 -0.04 0.31 -0.28 -0.04 6.97 6.92 2biuX1 GLN 111 HE22 -0.05 0.45 -0.09 -0.04 7.69 7.95 2biuX1 PHE 112 H -0.13 0.57 0.41 -0.55 8.34 8.64 2biuX1 PHE 112 HA 0.31 0.06 1.02 -0.75 4.62 5.26 2biuX1 PHE 112 HB2 0.23 0.02 0.04 -0.04 3.15 3.40 2biuX1 PHE 112 HB3 0.43 0.05 -0.25 -0.04 3.06 3.26 2biuX1 PHE 112 HD2 0.09 0.17 -0.17 -0.04 7.28 7.33 2biuX1 PHE 112 HE2 -0.50 -0.02 -0.15 -0.04 7.38 6.67 2biuX1 PHE 112 HZ -0.39 0.00 -0.14 -0.04 7.32 6.75 2biuX1 PHE 113 H 0.12 0.64 0.37 -0.55 8.34 8.91 2biuX1 PHE 113 HA -0.09 0.29 0.90 -0.75 4.62 4.97 2biuX1 PHE 113 HB2 -0.15 -0.00 -0.15 -0.04 3.15 2.80 2biuX1 PHE 113 HB3 -0.13 0.01 -0.19 -0.04 3.06 2.70 2biuX1 PHE 113 HD2 -0.07 -0.05 -0.37 -0.04 7.28 6.75 2biuX1 PHE 113 HE2 -0.03 0.10 -0.40 -0.04 7.38 7.01 2biuX1 PHE 113 HZ -0.09 -0.00 -0.20 -0.04 7.32 6.99 2biuX1 ILE 114 H 0.17 0.63 0.32 -0.55 8.25 8.83 2biuX1 ILE 114 HA -0.07 0.35 0.98 -0.75 4.18 4.68 2biuX1 ILE 114 HB 0.13 -0.03 0.13 -0.04 1.89 2.08 2biuX1 ILE 114 HG12 0.05 0.02 -0.12 -0.04 1.49 1.40 2biuX1 ILE 114 HG13 0.30 -0.06 -0.27 -0.04 1.21 1.14 2biuX1 ILE 114 HG23 0.01 0.03 -0.15 -0.04 0.93 0.78 2biuX1 ILE 114 HD13 0.27 -0.01 -0.12 -0.04 0.88 0.99 2biuX1 CYS 115 H -0.05 0.63 0.21 -0.55 8.50 8.75 2biuX1 CYS 115 HA 0.09 0.14 0.64 -0.75 4.58 4.69 2biuX1 CYS 115 HB2 0.03 -0.09 0.17 -0.04 2.97 3.04 2biuX1 CYS 115 HB3 0.09 0.22 0.13 -0.04 2.97 3.37 2biuX1 THR 116 H 0.09 0.68 0.23 -0.55 8.28 8.73 2biuX1 THR 116 HA 0.03 0.11 0.91 -0.75 4.39 4.68 2biuX1 THR 116 HB 0.03 -0.00 0.09 -0.04 4.32 4.39 2biuX1 THR 116 HG23 0.00 0.01 -0.22 -0.04 1.22 0.97 2biuX1 ILE 117 H 0.11 0.25 0.06 -0.55 8.25 8.12 2biuX1 ILE 117 HA 0.07 0.13 0.48 -0.75 4.18 4.11 2biuX1 ILE 117 HB 0.13 0.01 0.07 -0.04 1.89 2.06 2biuX1 ILE 117 HG12 0.27 -0.03 -0.33 -0.04 1.49 1.36 2biuX1 ILE 117 HG13 0.22 -0.11 -0.40 -0.04 1.21 0.88 2biuX1 ILE 117 HG23 0.10 -0.00 -0.17 -0.04 0.93 0.82 2biuX1 ILE 117 HD13 0.33 0.05 -0.02 -0.04 0.88 1.21 2biuX1 LYS 118 H 0.08 0.18 0.07 -0.55 8.42 8.19 2biuX1 LYS 118 HA 0.04 0.01 0.37 -0.75 4.32 3.98 2biuX1 LYS 118 HB2 0.05 0.10 0.04 -0.04 1.87 2.01 2biuX1 LYS 118 HB3 0.08 -0.02 0.15 -0.04 1.79 1.96 2biuX1 LYS 118 HG2 0.07 -0.19 -0.15 -0.04 1.46 1.14 2biuX1 LYS 118 HG3 0.04 0.17 -0.08 -0.04 1.46 1.55 2biuX1 LYS 118 HD2 0.04 0.19 0.05 -0.04 1.69 1.92 2biuX1 LYS 118 HD3 0.05 -0.04 0.02 -0.04 1.68 1.67 2biuX1 LYS 118 HE2 0.06 -0.09 -0.01 -0.04 2.99 2.91 2biuX1 LYS 118 HE3 0.04 0.01 0.01 -0.04 2.99 3.00 2biuX1 THR 119 H -0.02 0.18 0.01 -0.55 8.28 7.90 2biuX1 THR 119 HA -0.59 0.24 0.92 -0.75 4.39 4.20 2biuX1 THR 119 HB -1.35 -0.02 0.08 -0.04 4.32 2.99 2biuX1 THR 119 HG23 0.10 0.07 -0.19 -0.04 1.22 1.16 2biuX1 ASP 120 H 0.04 0.28 -0.15 -0.55 8.40 8.02 2biuX1 ASP 120 HA -0.01 0.02 0.24 -0.75 4.63 4.13 2biuX1 ASP 120 HB2 0.07 0.02 0.08 -0.04 2.71 2.84 2biuX1 ASP 120 HB3 0.07 0.06 0.06 -0.04 2.70 2.84 2biuX1 TRP 121 H 0.26 0.09 -0.28 -0.55 7.97 7.49 2biuX1 TRP 121 HA -0.02 0.13 0.40 -0.75 4.62 4.38 2biuX1 TRP 121 HB2 -0.04 0.05 0.09 -0.04 3.23 3.29 2biuX1 TRP 121 HB3 -0.04 -0.02 0.06 -0.04 3.23 3.18 2biuX1 TRP 121 HD1 -0.05 0.02 -0.20 -0.04 7.22 6.95 2biuX1 TRP 121 HE1 -0.14 0.02 -0.10 -0.04 10.20 9.93 2biuX1 TRP 121 HE3 -0.05 -0.07 -0.01 -0.04 7.59 7.42 2biuX1 TRP 121 HZ2 -1.06 0.02 -0.06 -0.04 7.44 6.31 2biuX1 TRP 121 HZ3 -0.05 0.12 0.08 -0.04 7.13 7.24 2biuX1 TRP 121 HH2 -0.26 0.08 -0.01 -0.04 7.19 6.95 2biuX1 LEU 122 H -0.67 0.38 -0.37 -0.55 8.37 7.16 2biuX1 LEU 122 HA -0.10 0.17 0.68 -0.75 4.35 4.34 2biuX1 LEU 122 HB2 -1.25 0.09 0.04 -0.04 1.64 0.48 2biuX1 LEU 122 HB3 -0.37 -0.08 0.05 -0.04 1.64 1.20 2biuX1 LEU 122 HG -1.51 -0.06 -0.11 -0.04 1.64 -0.08 2biuX1 LEU 122 HD13 -0.44 -0.00 -0.08 -0.04 0.93 0.36 2biuX1 LEU 122 HD23 -0.09 0.03 -0.14 -0.04 0.89 0.65 2biuX1 ASP 123 H -0.07 0.38 -0.15 -0.55 8.40 8.01 2biuX1 ASP 123 HA 0.24 -0.02 0.57 -0.75 4.63 4.66 2biuX1 ASP 123 HB2 0.04 0.19 0.19 -0.04 2.71 3.09 2biuX1 ASP 123 HB3 0.06 0.03 0.02 -0.04 2.70 2.76 2biuX1 GLY 124 H -0.03 0.16 0.23 -0.55 8.43 8.25 2biuX1 GLY 124 HA2 -0.98 -0.04 0.34 -0.51 4.01 2.81 2biuX1 GLY 124 HA3 -0.36 0.13 0.53 -0.51 4.01 3.80 2biuX1 LYS 125 H -0.15 0.39 -0.31 -0.55 8.42 7.80 2biuX1 LYS 125 HA -0.29 0.15 0.85 -0.75 4.32 4.27 2biuX1 LYS 125 HB2 0.07 0.07 0.00 -0.04 1.87 1.97 2biuX1 LYS 125 HB3 -0.10 -0.08 -0.02 -0.04 1.79 1.55 2biuX1 LYS 125 HG2 -0.10 -0.00 -0.09 -0.04 1.46 1.22 2biuX1 LYS 125 HG3 -0.09 0.10 -0.35 -0.04 1.46 1.08 2biuX1 LYS 125 HD2 0.08 0.12 -0.01 -0.04 1.69 1.83 2biuX1 LYS 125 HD3 0.04 -0.08 -0.04 -0.04 1.68 1.57 2biuX1 LYS 125 HE2 0.04 -0.05 -0.02 -0.04 2.99 2.92 2biuX1 LYS 125 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2biuX1 HIS 126 H 0.28 0.39 0.22 -0.55 8.41 8.75 2biuX1 HIS 126 HA 0.30 0.15 0.84 -0.75 4.63 5.17 2biuX1 HIS 126 HB2 0.43 -0.05 -0.00 -0.04 3.26 3.59 2biuX1 HIS 126 HB3 0.49 0.10 -0.07 -0.04 3.20 3.67 2biuX1 HIS 126 HD2 -0.00 0.00 -0.12 -0.04 6.97 6.80 2biuX1 HIS 126 HE1 0.04 -0.10 -0.01 -0.04 7.75 7.63 2biuX1 VAL 127 H 0.28 0.19 0.12 -0.55 8.24 8.29 2biuX1 VAL 127 HA 0.23 0.15 0.71 -0.75 4.13 4.47 2biuX1 VAL 127 HB 0.08 -0.03 0.21 -0.04 2.12 2.34 2biuX1 VAL 127 HG13 0.05 0.02 -0.06 -0.04 0.97 0.94 2biuX1 VAL 127 HG23 -0.19 0.01 0.05 -0.04 0.95 0.78 2biuX1 VAL 128 H 0.09 0.26 0.24 -0.55 8.24 8.28 2biuX1 VAL 128 HA -0.10 0.11 0.75 -0.75 4.13 4.13 2biuX1 VAL 128 HB -0.11 0.01 -0.02 -0.04 2.12 1.96 2biuX1 VAL 128 HG13 -0.21 0.03 -0.07 -0.04 0.97 0.67 2biuX1 VAL 128 HG23 -0.65 0.01 -0.28 -0.04 0.95 -0.01 2biuX1 PHE 129 H -0.33 0.54 0.36 -0.55 8.34 8.35 2biuX1 PHE 129 HA -0.05 0.15 0.90 -0.75 4.62 4.87 2biuX1 PHE 129 HB2 -0.03 -0.08 0.06 -0.04 3.15 3.06 2biuX1 PHE 129 HB3 -0.01 0.03 -0.28 -0.04 3.06 2.76 2biuX1 PHE 129 HD2 -0.10 0.03 -0.10 -0.04 7.28 7.07 2biuX1 PHE 129 HE2 -0.56 -0.01 -0.36 -0.04 7.38 6.41 2biuX1 PHE 129 HZ -0.57 0.02 -0.20 -0.04 7.32 6.53 2biuX1 GLY 130 H -0.35 0.33 0.34 -0.55 8.43 8.19 2biuX1 GLY 130 HA2 -0.07 -0.01 0.37 -0.51 4.01 3.79 2biuX1 GLY 130 HA3 -0.32 0.26 0.79 -0.51 4.01 4.23 2biuX1 HIS 131 H -0.28 0.50 0.40 -0.55 8.41 8.48 2biuX1 HIS 131 HA -0.19 0.18 0.77 -0.75 4.63 4.63 2biuX1 HIS 131 HB2 -0.10 0.06 0.02 -0.04 3.26 3.21 2biuX1 HIS 131 HB3 -0.13 0.03 -0.17 -0.04 3.20 2.88 2biuX1 HIS 131 HD2 -0.05 0.23 -0.21 -0.04 6.97 6.90 2biuX1 HIS 131 HE1 -0.04 -0.01 -0.07 -0.04 7.75 7.59 2biuX1 VAL 132 H 0.01 0.47 0.27 -0.55 8.24 8.44 2biuX1 VAL 132 HA -0.10 0.15 0.71 -0.75 4.13 4.14 2biuX1 VAL 132 HB 0.01 -0.00 0.16 -0.04 2.12 2.24 2biuX1 VAL 132 HG13 -0.00 0.00 -0.32 -0.04 0.97 0.61 2biuX1 VAL 132 HG23 -0.02 0.05 -0.01 -0.04 0.95 0.93 2biuX1 ILE 133 H -0.10 0.66 0.45 -0.55 8.25 8.71 2biuX1 ILE 133 HA -0.04 0.12 0.60 -0.75 4.18 4.11 2biuX1 ILE 133 HB -0.06 0.00 -0.01 -0.04 1.89 1.77 2biuX1 ILE 133 HG12 -0.32 -0.05 -0.01 -0.04 1.49 1.08 2biuX1 ILE 133 HG13 -0.12 0.01 -0.11 -0.04 1.21 0.94 2biuX1 ILE 133 HG23 -0.02 -0.00 -0.12 -0.04 0.93 0.75 2biuX1 ILE 133 HD13 -0.09 0.01 -0.03 -0.04 0.88 0.74 2biuX1 GLU 134 H -0.02 0.36 0.27 -0.55 8.60 8.67 2biuX1 GLU 134 HA 0.00 0.09 0.74 -0.75 4.29 4.37 2biuX1 GLU 134 HB2 -0.00 0.13 -0.21 -0.04 2.09 1.96 2biuX1 GLU 134 HB3 0.00 -0.06 0.03 -0.04 1.99 1.93 2biuX1 GLU 134 HG2 0.00 -0.01 -0.04 -0.04 2.34 2.25 2biuX1 GLU 134 HG3 0.00 0.03 0.08 -0.04 2.34 2.41 2biuX1 GLY 135 H 0.00 0.14 0.23 -0.55 8.43 8.25 2biuX1 GLY 135 HA2 0.00 0.03 0.41 -0.51 4.01 3.95 2biuX1 GLY 135 HA3 0.01 0.38 0.96 -0.51 4.01 4.85 2biuX1 MET 136 H 0.00 0.15 0.03 -0.55 8.47 8.10 2biuX1 MET 136 HA -0.01 0.10 0.46 -0.75 4.52 4.31 2biuX1 MET 136 HB2 -0.00 -0.00 0.09 -0.04 2.15 2.20 2biuX1 MET 136 HB3 -0.01 0.07 -0.03 -0.04 2.03 2.02 2biuX1 MET 136 HG2 0.01 0.03 -0.06 -0.04 2.63 2.57 2biuX1 MET 136 HG3 0.00 0.09 -0.05 -0.04 2.56 2.56 2biuX1 MET 136 HE3 -0.00 0.02 -0.02 -0.04 2.10 2.06 2biuX1 ASP 137 H -0.01 0.04 -0.21 -0.55 8.40 7.68 2biuX1 ASP 137 HA -0.03 0.11 0.45 -0.75 4.63 4.41 2biuX1 ASP 137 HB2 -0.02 0.10 0.03 -0.04 2.71 2.78 2biuX1 ASP 137 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 2biuX1 VAL 138 H -0.01 0.13 -0.27 -0.55 8.24 7.54 2biuX1 VAL 138 HA -0.03 0.13 0.39 -0.75 4.13 3.87 2biuX1 VAL 138 HB -0.01 0.14 -0.03 -0.04 2.12 2.18 2biuX1 VAL 138 HG13 -0.01 0.00 -0.31 -0.04 0.97 0.61 2biuX1 VAL 138 HG23 0.01 0.02 -0.15 -0.04 0.95 0.79 2biuX1 VAL 139 H -0.04 0.41 -0.11 -0.55 8.24 7.95 2biuX1 VAL 139 HA -0.12 0.02 0.39 -0.75 4.13 3.67 2biuX1 VAL 139 HB -0.03 0.08 0.14 -0.04 2.12 2.28 2biuX1 VAL 139 HG13 -0.03 -0.00 -0.14 -0.04 0.97 0.76 2biuX1 VAL 139 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.90 2biuX1 LYS 140 H -0.06 0.56 -0.21 -0.55 8.42 8.16 2biuX1 LYS 140 HA -0.08 -0.01 0.39 -0.75 4.32 3.86 2biuX1 LYS 140 HB2 -0.06 0.11 0.09 -0.04 1.87 1.96 2biuX1 LYS 140 HB3 -0.07 -0.02 0.02 -0.04 1.79 1.68 2biuX1 LYS 140 HG2 -0.03 0.22 0.03 -0.04 1.46 1.64 2biuX1 LYS 140 HG3 -0.03 -0.04 -0.03 -0.04 1.46 1.32 2biuX1 LYS 140 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 2biuX1 LYS 140 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 2biuX1 LYS 140 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.93 2biuX1 LYS 140 HE3 -0.03 0.01 0.01 -0.04 2.99 2.93 2biuX1 LYS 141 H -0.12 0.38 -0.30 -0.55 8.42 7.83 2biuX1 LYS 141 HA -0.36 0.04 0.50 -0.75 4.32 3.74 2biuX1 LYS 141 HB2 -0.09 0.11 0.19 -0.04 1.87 2.04 2biuX1 LYS 141 HB3 -0.12 -0.02 -0.04 -0.04 1.79 1.57 2biuX1 LYS 141 HG2 -0.07 0.12 0.05 -0.04 1.46 1.52 2biuX1 LYS 141 HG3 -0.01 0.00 0.02 -0.04 1.46 1.43 2biuX1 LYS 141 HD2 -0.18 -0.02 -0.00 -0.04 1.69 1.45 2biuX1 LYS 141 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.56 2biuX1 LYS 141 HE2 0.10 0.02 -0.01 -0.04 2.99 3.06 2biuX1 LYS 141 HE3 -0.14 -0.01 -0.02 -0.04 2.99 2.78 2biuX1 ILE 142 H -0.17 0.57 -0.08 -0.55 8.25 8.02 2biuX1 ILE 142 HA -0.03 0.02 0.34 -0.75 4.18 3.76 2biuX1 ILE 142 HB -0.25 0.10 0.11 -0.04 1.89 1.81 2biuX1 ILE 142 HG12 -0.21 -0.02 -0.07 -0.04 1.49 1.14 2biuX1 ILE 142 HG13 -0.16 0.16 -0.01 -0.04 1.21 1.16 2biuX1 ILE 142 HG23 -0.42 -0.02 -0.17 -0.04 0.93 0.29 2biuX1 ILE 142 HD13 -0.64 -0.04 -0.16 -0.04 0.88 -0.00 2biuX1 GLU 143 H -0.16 0.65 -0.19 -0.55 8.60 8.36 2biuX1 GLU 143 HA -0.06 -0.03 0.23 -0.75 4.29 3.67 2biuX1 GLU 143 HB2 -0.07 0.03 0.01 -0.04 2.09 2.02 2biuX1 GLU 143 HB3 -0.10 0.17 0.09 -0.04 1.99 2.12 2biuX1 GLU 143 HG2 -0.03 0.03 -0.20 -0.04 2.34 2.10 2biuX1 GLU 143 HG3 -0.01 -0.03 -0.12 -0.04 2.34 2.14 2biuX1 SER 144 H -0.29 0.49 -0.32 -0.55 8.46 7.78 2biuX1 SER 144 HA -0.11 -0.02 0.38 -0.75 4.49 3.98 2biuX1 SER 144 HB2 -0.19 -0.09 0.12 -0.04 3.95 3.76 2biuX1 SER 144 HB3 -0.26 0.08 0.16 -0.04 3.93 3.86 2biuX1 PHE 145 H -0.25 0.44 -0.52 -0.55 8.34 7.46 2biuX1 PHE 145 HA -0.00 0.15 0.88 -0.75 4.62 4.89 2biuX1 PHE 145 HB2 -0.02 0.11 0.11 -0.04 3.15 3.31 2biuX1 PHE 145 HB3 -0.00 -0.24 0.20 -0.04 3.06 2.98 2biuX1 PHE 145 HD2 -0.02 0.02 -0.13 -0.04 7.28 7.11 2biuX1 PHE 145 HE2 -0.01 -0.05 -0.13 -0.04 7.38 7.16 2biuX1 PHE 145 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.17 2biuX1 GLY 146 H 0.03 0.42 -0.29 -0.55 8.43 8.04 2biuX1 GLY 146 HA2 0.07 0.10 0.69 -0.51 4.01 4.36 2biuX1 GLY 146 HA3 0.04 -0.01 0.20 -0.51 4.01 3.72 2biuX1 SER 147 H 0.04 0.52 0.32 -0.55 8.46 8.80 2biuX1 SER 147 HA 0.04 0.13 0.59 -0.75 4.49 4.50 2biuX1 SER 147 HB2 0.03 -0.15 0.19 -0.04 3.95 3.98 2biuX1 SER 147 HB3 0.04 0.22 -0.11 -0.04 3.93 4.04 2biuX1 LYS 148 H 0.03 0.18 0.18 -0.55 8.42 8.26 2biuX1 LYS 148 HA 0.04 0.12 0.46 -0.75 4.32 4.19 2biuX1 LYS 148 HB2 0.02 0.02 0.17 -0.04 1.87 2.04 2biuX1 LYS 148 HB3 0.02 -0.03 0.14 -0.04 1.79 1.87 2biuX1 LYS 148 HG2 0.01 0.03 -0.00 -0.04 1.46 1.46 2biuX1 LYS 148 HG3 0.01 0.02 0.05 -0.04 1.46 1.49 2biuX1 LYS 148 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 2biuX1 LYS 148 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 2biuX1 LYS 148 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2biuX1 LYS 148 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 2biuX1 SER 149 H 0.03 0.04 -0.16 -0.55 8.46 7.83 2biuX1 SER 149 HA 0.03 0.14 0.46 -0.75 4.49 4.36 2biuX1 SER 149 HB2 0.03 0.05 0.11 -0.04 3.95 4.10 2biuX1 SER 149 HB3 0.02 -0.00 0.09 -0.04 3.93 3.99 2biuX1 GLY 150 H 0.04 0.39 -0.47 -0.55 8.43 7.84 2biuX1 GLY 150 HA2 0.03 0.12 0.14 -0.51 4.01 3.79 2biuX1 GLY 150 HA3 0.03 0.13 0.69 -0.51 4.01 4.35 2biuX1 ARG 151 H 0.04 -0.07 -0.33 -0.55 8.46 7.54 2biuX1 ARG 151 HA 0.05 0.13 0.52 -0.75 4.34 4.28 2biuX1 ARG 151 HB2 0.03 -0.13 0.05 -0.04 1.90 1.81 2biuX1 ARG 151 HB3 0.04 0.13 -0.06 -0.04 1.80 1.86 2biuX1 ARG 151 HG2 0.04 0.04 -0.02 -0.04 1.67 1.70 2biuX1 ARG 151 HG3 0.03 -0.06 -0.00 -0.04 1.67 1.60 2biuX1 ARG 151 HD2 0.03 0.02 0.00 -0.04 3.22 3.24 2biuX1 ARG 151 HD3 0.04 0.05 0.04 -0.04 3.22 3.30 2biuX1 THR 152 H 0.05 0.13 0.24 -0.55 8.28 8.15 2biuX1 THR 152 HA 0.07 0.27 0.86 -0.75 4.39 4.84 2biuX1 THR 152 HB 0.08 0.01 0.22 -0.04 4.32 4.59 2biuX1 THR 152 HG23 0.08 0.03 -0.03 -0.04 1.22 1.26 2biuX1 SER 153 H 0.09 0.76 0.36 -0.55 8.46 9.13 2biuX1 SER 153 HA 0.02 0.10 0.67 -0.75 4.49 4.52 2biuX1 SER 153 HB2 0.03 -0.07 0.13 -0.04 3.95 3.99 2biuX1 SER 153 HB3 0.06 0.03 0.03 -0.04 3.93 4.01 2biuX1 LYS 154 H 0.00 0.23 0.07 -0.55 8.42 8.16 2biuX1 LYS 154 HA -0.11 0.14 0.64 -0.75 4.32 4.24 2biuX1 LYS 154 HB2 -0.42 0.01 -0.02 -0.04 1.87 1.40 2biuX1 LYS 154 HB3 -0.31 -0.10 -0.03 -0.04 1.79 1.31 2biuX1 LYS 154 HG2 -0.30 0.10 -0.02 -0.04 1.46 1.21 2biuX1 LYS 154 HG3 -0.49 -0.01 -0.28 -0.04 1.46 0.65 2biuX1 LYS 154 HD2 -2.43 0.00 -0.09 -0.04 1.69 -0.87 2biuX1 LYS 154 HD3 -0.62 -0.02 -0.13 -0.04 1.68 0.87 2biuX1 LYS 154 HE2 -0.27 0.02 -0.04 -0.04 2.99 2.66 2biuX1 LYS 154 HE3 -0.43 0.02 -0.06 -0.04 2.99 2.48 2biuX1 LYS 155 H -0.06 0.12 0.12 -0.55 8.42 8.05 2biuX1 LYS 155 HA 0.03 0.18 0.67 -0.75 4.32 4.44 2biuX1 LYS 155 HB2 -0.00 0.08 0.08 -0.04 1.87 1.98 2biuX1 LYS 155 HB3 -0.01 -0.13 0.20 -0.04 1.79 1.81 2biuX1 LYS 155 HG2 0.00 0.02 -0.05 -0.04 1.46 1.39 2biuX1 LYS 155 HG3 0.02 -0.05 -0.30 -0.04 1.46 1.10 2biuX1 LYS 155 HD2 0.05 0.03 -0.11 -0.04 1.69 1.62 2biuX1 LYS 155 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 2biuX1 LYS 155 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2biuX1 LYS 155 HE3 -0.01 0.02 -0.08 -0.04 2.99 2.88 2biuX1 ILE 156 H 0.09 0.30 0.22 -0.55 8.25 8.31 2biuX1 ILE 156 HA 0.08 0.30 0.84 -0.75 4.18 4.64 2biuX1 ILE 156 HB 0.19 0.03 0.29 -0.04 1.89 2.37 2biuX1 ILE 156 HG12 0.09 0.21 0.06 -0.04 1.49 1.81 2biuX1 ILE 156 HG13 0.11 0.01 0.01 -0.04 1.21 1.30 2biuX1 ILE 156 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.79 2biuX1 ILE 156 HD13 0.13 -0.03 -0.22 -0.04 0.88 0.72 2biuX1 VAL 157 H 0.10 0.50 0.30 -0.55 8.24 8.59 2biuX1 VAL 157 HA 0.15 0.27 0.91 -0.75 4.13 4.71 2biuX1 VAL 157 HB 0.07 -0.13 0.02 -0.04 2.12 2.03 2biuX1 VAL 157 HG13 0.07 0.04 -0.37 -0.04 0.97 0.67 2biuX1 VAL 157 HG23 0.05 0.01 -0.32 -0.04 0.95 0.65 2biuX1 ILE 158 H 0.17 0.74 0.23 -0.55 8.25 8.84 2biuX1 ILE 158 HA 0.17 0.14 0.79 -0.75 4.18 4.53 2biuX1 ILE 158 HB 0.15 0.12 0.13 -0.04 1.89 2.25 2biuX1 ILE 158 HG12 0.32 -0.03 -0.12 -0.04 1.49 1.62 2biuX1 ILE 158 HG13 0.29 -0.04 -0.16 -0.04 1.21 1.26 2biuX1 ILE 158 HG23 0.11 -0.04 -0.19 -0.04 0.93 0.77 2biuX1 ILE 158 HD13 0.02 -0.02 -0.15 -0.04 0.88 0.69 2biuX1 THR 159 H 0.11 0.54 0.35 -0.55 8.28 8.72 2biuX1 THR 159 HA 0.07 0.07 0.42 -0.75 4.39 4.19 2biuX1 THR 159 HB 0.08 -0.00 0.05 -0.04 4.32 4.40 2biuX1 THR 159 HG23 0.08 -0.01 -0.14 -0.04 1.22 1.11 2biuX1 ASP 160 H 0.10 0.32 0.16 -0.55 8.40 8.44 2biuX1 ASP 160 HA 0.05 0.19 0.73 -0.75 4.63 4.85 2biuX1 ASP 160 HB2 0.19 -0.11 -0.03 -0.04 2.71 2.71 2biuX1 ASP 160 HB3 0.18 0.06 0.02 -0.04 2.70 2.91 2biuX1 CYS 161 H -0.06 0.41 0.24 -0.55 8.50 8.54 2biuX1 CYS 161 HA -0.63 0.10 0.57 -0.75 4.58 3.87 2biuX1 CYS 161 HB2 -0.22 0.01 0.25 -0.04 2.97 2.97 2biuX1 CYS 161 HB3 -0.08 -0.04 0.14 -0.04 2.97 2.94 2biuX1 GLY 162 H -0.93 0.35 0.35 -0.55 8.43 7.65 2biuX1 GLY 162 HA2 -0.22 0.13 -0.03 -0.51 4.01 3.39 2biuX1 GLY 162 HA3 -0.19 0.11 0.51 -0.51 4.01 3.92 2biuX1 GLN 163 H 0.04 0.28 0.16 -0.55 8.47 8.41 2biuX1 GLN 163 HA 0.06 0.12 1.09 -0.75 4.36 4.87 2biuX1 GLN 163 HB2 -0.01 0.01 0.01 -0.04 2.15 2.13 2biuX1 GLN 163 HB3 0.01 0.05 0.15 -0.04 2.02 2.19 2biuX1 GLN 163 HG2 0.03 -0.01 -0.19 -0.04 2.40 2.19 2biuX1 GLN 163 HG3 0.04 0.03 0.12 -0.04 2.39 2.53 2biuX1 GLN 163 HE21 0.01 0.08 0.01 -0.04 6.97 7.02 2biuX1 GLN 163 HE22 0.02 -0.21 0.05 -0.04 7.69 7.51 2biuX1 LEU 164 H 0.13 0.50 0.32 -0.55 8.37 8.77 2biuX1 LEU 164 HA 0.08 0.15 0.69 -0.75 4.35 4.52 2biuX1 LEU 164 HB2 0.07 -0.03 -0.01 -0.04 1.64 1.62 2biuX1 LEU 164 HB3 0.03 0.02 -0.05 -0.04 1.64 1.61 2biuX1 LEU 164 HG 0.28 -0.06 -0.25 -0.04 1.64 1.57 2biuX1 LEU 164 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.76 2biuX1 LEU 164 HD23 -0.13 0.02 -0.13 -0.04 0.89 0.61 2biuX1 SER 165 H 0.05 0.18 0.13 -0.55 8.46 8.27 2biuX1 SER 165 HA 0.02 0.19 0.26 -0.75 4.49 4.20 2biuX1 SER 165 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 2biuX1 SER 165 HB3 0.01 0.16 -0.10 -0.04 3.93 3.97