============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 5 0.900 58.594 -4.256 23.343 -99.200 -91.000 PHE 16 1.000 53.852 2.890 36.046 -99.200 -91.000 TYR 18 0.840 47.206 5.178 38.196 -99.200 -91.000 PHE 36 1.000 49.935 -0.534 34.853 -99.200 -91.000 PHE 73 1.000 56.636 0.544 52.914 -99.200 -91.000 HIS 75 0.900 57.029 9.374 59.790 -99.200 -91.000 TRP 78 1.040 59.182 6.833 52.390 -99.200 -91.000 TRP6 78 1.020 57.899 5.600 50.841 -99.200 -91.000 TRP 83 1.040 70.995 5.793 51.172 -99.200 -91.000 TRP6 83 1.020 71.940 3.756 51.907 -99.200 -91.000 TYR 87 0.840 75.273 3.794 48.199 -99.200 -91.000 TYR 88 0.840 73.526 -0.644 48.220 -99.200 -91.000 HIS 89 0.900 73.264 2.615 40.856 -99.200 -91.000 HIS 90 0.900 69.070 -2.824 43.774 -99.200 -91.000 PHE 97 1.000 54.195 -2.856 45.455 -99.200 -91.000 HIS 98 0.900 60.713 -8.125 44.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwmB1 MET 1 HA -0.00 -0.06 0.13 -0.75 4.52 3.83 2dwmB1 MET 1 HB2 -0.00 -0.00 -0.04 -0.04 2.15 2.06 2dwmB1 MET 1 HB3 -0.00 -0.03 0.09 -0.04 2.03 2.05 2dwmB1 MET 1 HG2 0.01 -0.02 0.05 -0.04 2.63 2.62 2dwmB1 MET 1 HG3 0.01 -0.01 0.03 -0.04 2.56 2.54 2dwmB1 MET 1 HE3 0.02 -0.00 0.01 -0.04 2.10 2.08 2dwmB1 PRO 2 HA -0.02 0.22 0.82 -0.51 4.44 4.95 2dwmB1 PRO 2 HB2 -0.02 0.01 -0.00 -0.04 2.28 2.23 2dwmB1 PRO 2 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 2dwmB1 PRO 2 HG2 -0.02 -0.28 0.21 -0.04 2.03 1.89 2dwmB1 PRO 2 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2dwmB1 PRO 2 HD2 -0.01 0.11 0.17 -0.04 3.68 3.92 2dwmB1 PRO 2 HD3 -0.01 0.11 0.11 -0.04 3.65 3.82 2dwmB1 VAL 3 H -0.06 0.09 0.08 -0.55 8.24 7.81 2dwmB1 VAL 3 HA -0.10 0.10 0.62 -0.75 4.13 4.00 2dwmB1 VAL 3 HB -0.24 0.02 -0.07 -0.04 2.12 1.79 2dwmB1 VAL 3 HG13 -0.03 -0.00 0.01 -0.04 0.97 0.90 2dwmB1 VAL 3 HG23 -0.09 -0.01 0.11 -0.04 0.95 0.92 2dwmB1 ALA 4 H -0.11 0.22 0.15 -0.55 8.40 8.11 2dwmB1 ALA 4 HA -0.14 0.14 0.75 -0.75 4.34 4.34 2dwmB1 ALA 4 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 2dwmB1 HIS 5 H -0.26 0.21 0.05 -0.55 8.41 7.87 2dwmB1 HIS 5 HA 0.02 0.06 0.54 -0.75 4.63 4.50 2dwmB1 HIS 5 HB2 0.02 -0.01 0.10 -0.04 3.26 3.33 2dwmB1 HIS 5 HB3 0.02 0.01 0.01 -0.04 3.20 3.20 2dwmB1 HIS 5 HD2 0.01 0.00 0.07 -0.04 6.97 7.01 2dwmB1 HIS 5 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.67 2dwmB1 VAL 6 H 0.06 0.20 0.18 -0.55 8.24 8.13 2dwmB1 VAL 6 HA 0.05 0.25 1.13 -0.75 4.13 4.81 2dwmB1 VAL 6 HB 0.02 -0.01 -0.02 -0.04 2.12 2.07 2dwmB1 VAL 6 HG13 0.02 0.03 -0.00 -0.04 0.97 0.98 2dwmB1 VAL 6 HG23 0.01 0.01 -0.36 -0.04 0.95 0.57 2dwmB1 ALA 7 H 0.03 0.15 0.15 -0.55 8.40 8.19 2dwmB1 ALA 7 HA 0.03 0.13 0.80 -0.75 4.34 4.55 2dwmB1 ALA 7 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2dwmB1 LEU 8 H 0.01 0.24 0.20 -0.55 8.37 8.27 2dwmB1 LEU 8 HA 0.00 0.22 0.81 -0.75 4.35 4.63 2dwmB1 LEU 8 HB2 0.00 -0.04 -0.03 -0.04 1.64 1.53 2dwmB1 LEU 8 HB3 -0.00 0.05 -0.02 -0.04 1.64 1.63 2dwmB1 LEU 8 HG 0.01 -0.11 -0.89 -0.04 1.64 0.60 2dwmB1 LEU 8 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.79 2dwmB1 LEU 8 HD23 0.00 0.05 0.02 -0.04 0.89 0.92 2dwmB1 PRO 9 HA -0.01 0.09 0.68 -0.51 4.44 4.70 2dwmB1 PRO 9 HB2 -0.01 -0.01 0.20 -0.04 2.28 2.42 2dwmB1 PRO 9 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 2dwmB1 PRO 9 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 2dwmB1 PRO 9 HG3 -0.00 0.04 -0.02 -0.04 2.03 2.01 2dwmB1 PRO 9 HD2 -0.00 0.09 0.17 -0.04 3.68 3.89 2dwmB1 PRO 9 HD3 0.00 0.14 0.04 -0.04 3.65 3.79 2dwmB1 VAL 10 H -0.01 0.36 0.37 -0.55 8.24 8.41 2dwmB1 VAL 10 HA -0.02 0.03 0.39 -0.75 4.13 3.77 2dwmB1 VAL 10 HB -0.01 0.04 0.18 -0.04 2.12 2.29 2dwmB1 VAL 10 HG13 -0.02 0.08 -0.12 -0.04 0.97 0.86 2dwmB1 VAL 10 HG23 -0.03 -0.02 0.06 -0.04 0.95 0.91 2dwmB1 PRO 11 HA -0.03 0.04 0.38 -0.51 4.44 4.32 2dwmB1 PRO 11 HB2 -0.03 0.01 -0.11 -0.04 2.28 2.10 2dwmB1 PRO 11 HB3 -0.02 -0.00 0.06 -0.04 2.02 2.01 2dwmB1 PRO 11 HG2 -0.02 0.01 0.04 -0.04 2.03 2.02 2dwmB1 PRO 11 HG3 -0.02 0.07 0.06 -0.04 2.03 2.09 2dwmB1 PRO 11 HD2 -0.03 0.07 0.14 -0.04 3.68 3.82 2dwmB1 PRO 11 HD3 -0.02 0.15 0.19 -0.04 3.65 3.92 2dwmB1 LEU 12 H -0.04 0.06 0.10 -0.55 8.37 7.95 2dwmB1 LEU 12 HA -0.07 0.10 0.32 -0.75 4.35 3.95 2dwmB1 LEU 12 HB2 -0.07 -0.02 0.17 -0.04 1.64 1.69 2dwmB1 LEU 12 HB3 -0.05 -0.00 0.17 -0.04 1.64 1.72 2dwmB1 LEU 12 HG -0.12 0.06 0.06 -0.04 1.64 1.59 2dwmB1 LEU 12 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.84 2dwmB1 LEU 12 HD23 -0.08 -0.01 -0.24 -0.04 0.89 0.52 2dwmB1 PRO 13 HA -0.03 0.09 0.74 -0.51 4.44 4.73 2dwmB1 PRO 13 HB2 0.00 -0.02 0.13 -0.04 2.28 2.35 2dwmB1 PRO 13 HB3 -0.02 0.01 0.05 -0.04 2.02 2.01 2dwmB1 PRO 13 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 2dwmB1 PRO 13 HG3 -0.03 0.06 0.02 -0.04 2.03 2.04 2dwmB1 PRO 13 HD2 -0.02 0.08 -0.02 -0.04 3.68 3.68 2dwmB1 PRO 13 HD3 -0.03 0.04 0.13 -0.04 3.65 3.75 2dwmB1 ARG 14 H -0.03 0.29 0.11 -0.55 8.46 8.28 2dwmB1 ARG 14 HA -0.08 0.05 0.50 -0.75 4.34 4.06 2dwmB1 ARG 14 HB2 -0.05 0.14 0.09 -0.04 1.90 2.04 2dwmB1 ARG 14 HB3 -0.05 -0.08 0.20 -0.04 1.80 1.83 2dwmB1 ARG 14 HG2 -0.20 0.06 -0.05 -0.04 1.67 1.44 2dwmB1 ARG 14 HG3 -0.09 0.00 0.03 -0.04 1.67 1.57 2dwmB1 ARG 14 HD2 -0.17 -0.00 -0.05 -0.04 3.22 2.96 2dwmB1 ARG 14 HD3 -0.04 0.01 0.01 -0.04 3.22 3.16 2dwmB1 THR 15 H -0.09 0.22 0.26 -0.55 8.28 8.12 2dwmB1 THR 15 HA 0.00 0.15 0.88 -0.75 4.39 4.67 2dwmB1 THR 15 HB 0.12 0.00 0.02 -0.04 4.32 4.42 2dwmB1 THR 15 HG23 0.07 -0.01 -0.21 -0.04 1.22 1.03 2dwmB1 PHE 16 H 0.40 0.17 0.13 -0.55 8.34 8.48 2dwmB1 PHE 16 HA 0.11 0.16 0.97 -0.75 4.62 5.10 2dwmB1 PHE 16 HB2 0.37 -0.01 0.06 -0.04 3.15 3.54 2dwmB1 PHE 16 HB3 0.30 0.10 -0.04 -0.04 3.06 3.38 2dwmB1 PHE 16 HD2 0.14 -0.01 -0.00 -0.04 7.28 7.37 2dwmB1 PHE 16 HE2 0.16 -0.01 -0.04 -0.04 7.38 7.45 2dwmB1 PHE 16 HZ 0.22 -0.00 -0.05 -0.04 7.32 7.45 2dwmB1 ASP 17 H 0.11 0.13 0.13 -0.55 8.40 8.22 2dwmB1 ASP 17 HA 0.17 0.08 0.53 -0.75 4.63 4.66 2dwmB1 ASP 17 HB2 -0.01 0.01 0.02 -0.04 2.71 2.69 2dwmB1 ASP 17 HB3 0.03 0.05 -0.06 -0.04 2.70 2.68 2dwmB1 TYR 18 H 0.21 0.24 0.18 -0.55 8.29 8.36 2dwmB1 TYR 18 HA 0.05 0.26 0.69 -0.75 4.56 4.81 2dwmB1 TYR 18 HB2 0.07 -0.07 -0.08 -0.04 3.06 2.93 2dwmB1 TYR 18 HB3 0.05 0.01 -0.14 -0.04 2.98 2.85 2dwmB1 TYR 18 HD2 0.09 -0.01 -0.61 -0.04 7.15 6.59 2dwmB1 TYR 18 HE2 0.10 -0.07 -0.17 -0.04 6.85 6.66 2dwmB1 LEU 19 H 0.08 0.63 0.19 -0.55 8.37 8.72 2dwmB1 LEU 19 HA 0.06 0.08 0.70 -0.75 4.35 4.43 2dwmB1 LEU 19 HB2 0.02 0.04 0.03 -0.04 1.64 1.68 2dwmB1 LEU 19 HB3 0.04 0.09 0.00 -0.04 1.64 1.73 2dwmB1 LEU 19 HG 0.04 -0.06 -0.75 -0.04 1.64 0.83 2dwmB1 LEU 19 HD13 0.02 -0.07 0.04 -0.04 0.93 0.89 2dwmB1 LEU 19 HD23 0.02 0.01 -0.07 -0.04 0.89 0.80 2dwmB1 LEU 20 H 0.05 0.15 0.18 -0.55 8.37 8.20 2dwmB1 LEU 20 HA 0.05 0.10 0.72 -0.75 4.35 4.47 2dwmB1 LEU 20 HB2 0.04 -0.07 0.18 -0.04 1.64 1.75 2dwmB1 LEU 20 HB3 0.03 0.15 0.08 -0.04 1.64 1.85 2dwmB1 LEU 20 HG 0.04 -0.06 -0.07 -0.04 1.64 1.51 2dwmB1 LEU 20 HD13 0.02 0.03 0.03 -0.04 0.93 0.97 2dwmB1 LEU 20 HD23 0.02 0.03 -0.17 -0.04 0.89 0.73 2dwmB1 PRO 21 HA 0.02 0.03 0.34 -0.51 4.44 4.32 2dwmB1 PRO 21 HB2 0.02 0.03 -0.07 -0.04 2.28 2.22 2dwmB1 PRO 21 HB3 0.02 -0.00 0.12 -0.04 2.02 2.11 2dwmB1 PRO 21 HG2 0.03 0.14 0.03 -0.04 2.03 2.19 2dwmB1 PRO 21 HG3 0.04 0.07 0.06 -0.04 2.03 2.15 2dwmB1 PRO 21 HD2 0.03 0.02 0.07 -0.04 3.68 3.76 2dwmB1 PRO 21 HD3 0.04 0.15 0.29 -0.04 3.65 4.09 2dwmB1 GLU 22 H 0.01 0.10 0.15 -0.55 8.60 8.32 2dwmB1 GLU 22 HA 0.01 0.08 0.50 -0.75 4.29 4.13 2dwmB1 GLU 22 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 2dwmB1 GLU 22 HB3 0.01 -0.01 0.16 -0.04 1.99 2.11 2dwmB1 GLU 22 HG2 0.01 0.07 -0.32 -0.04 2.34 2.06 2dwmB1 GLU 22 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 2dwmB1 GLY 23 H 0.01 0.15 0.17 -0.55 8.43 8.22 2dwmB1 GLY 23 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 2dwmB1 GLY 23 HA3 0.01 0.10 0.48 -0.51 4.01 4.08 2dwmB1 MET 24 H 0.01 0.37 -0.52 -0.55 8.47 7.78 2dwmB1 MET 24 HA 0.01 0.09 0.67 -0.75 4.52 4.53 2dwmB1 MET 24 HB2 0.01 0.02 -0.13 -0.04 2.15 2.02 2dwmB1 MET 24 HB3 0.02 -0.02 -0.06 -0.04 2.03 1.93 2dwmB1 MET 24 HG2 0.01 -0.03 -0.16 -0.04 2.63 2.41 2dwmB1 MET 24 HG3 0.01 0.00 -0.01 -0.04 2.56 2.52 2dwmB1 MET 24 HE3 0.01 0.03 0.04 -0.04 2.10 2.14 2dwmB1 THR 25 H 0.00 0.21 0.14 -0.55 8.28 8.08 2dwmB1 THR 25 HA 0.00 0.19 0.99 -0.75 4.39 4.82 2dwmB1 THR 25 HB 0.00 0.01 -0.15 -0.04 4.32 4.15 2dwmB1 THR 25 HG23 -0.00 0.00 0.05 -0.04 1.22 1.23 2dwmB1 VAL 26 H -0.00 0.26 0.14 -0.55 8.24 8.09 2dwmB1 VAL 26 HA -0.02 0.23 0.82 -0.75 4.13 4.40 2dwmB1 VAL 26 HB -0.01 0.02 -0.01 -0.04 2.12 2.08 2dwmB1 VAL 26 HG13 0.00 0.01 -0.33 -0.04 0.97 0.61 2dwmB1 VAL 26 HG23 0.00 -0.01 -0.22 -0.04 0.95 0.68 2dwmB1 LYS 27 H -0.05 0.23 0.08 -0.55 8.42 8.13 2dwmB1 LYS 27 HA -0.06 0.18 0.84 -0.75 4.32 4.52 2dwmB1 LYS 27 HB2 -0.10 -0.06 0.11 -0.04 1.87 1.78 2dwmB1 LYS 27 HB3 -0.05 0.04 -0.09 -0.04 1.79 1.65 2dwmB1 LYS 27 HG2 -0.06 0.04 -0.06 -0.04 1.46 1.34 2dwmB1 LYS 27 HG3 -0.12 0.08 -0.20 -0.04 1.46 1.17 2dwmB1 LYS 27 HD2 -0.09 -0.02 -0.01 -0.04 1.69 1.53 2dwmB1 LYS 27 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.56 2dwmB1 LYS 27 HE2 -0.03 0.10 0.04 -0.04 2.99 3.06 2dwmB1 LYS 27 HE3 -0.07 0.00 0.02 -0.04 2.99 2.90 2dwmB1 ALA 28 H -0.17 0.11 0.05 -0.55 8.40 7.84 2dwmB1 ALA 28 HA -0.28 0.05 0.18 -0.75 4.34 3.54 2dwmB1 ALA 28 HB3 -0.48 0.01 0.01 -0.04 1.41 0.91 2dwmB1 GLY 29 H -0.53 0.67 0.26 -0.55 8.43 8.28 2dwmB1 GLY 29 HA2 -0.41 0.01 0.31 -0.51 4.01 3.41 2dwmB1 GLY 29 HA3 -0.46 0.08 0.65 -0.51 4.01 3.77 2dwmB1 CYS 30 H -0.12 0.27 -0.00 -0.55 8.50 8.10 2dwmB1 CYS 30 HA -0.00 0.09 0.83 -0.75 4.58 4.75 2dwmB1 CYS 30 HB2 -0.04 0.05 0.06 -0.04 2.97 3.00 2dwmB1 CYS 30 HB3 -0.01 0.06 0.01 -0.04 2.97 2.98 2dwmB1 ARG 31 H 0.02 0.10 0.20 -0.55 8.46 8.23 2dwmB1 ARG 31 HA 0.09 0.37 0.95 -0.75 4.34 4.99 2dwmB1 ARG 31 HB2 0.04 -0.10 0.09 -0.04 1.90 1.89 2dwmB1 ARG 31 HB3 0.08 0.05 0.10 -0.04 1.80 2.00 2dwmB1 ARG 31 HG2 0.10 0.03 -0.07 -0.04 1.67 1.69 2dwmB1 ARG 31 HG3 0.03 -0.04 0.05 -0.04 1.67 1.67 2dwmB1 ARG 31 HD2 0.12 0.01 -0.04 -0.04 3.22 3.27 2dwmB1 ARG 31 HD3 0.05 0.03 -0.04 -0.04 3.22 3.21 2dwmB1 VAL 32 H 0.06 0.60 0.37 -0.55 8.24 8.72 2dwmB1 VAL 32 HA 0.01 0.07 0.98 -0.75 4.13 4.43 2dwmB1 VAL 32 HB -0.01 0.12 0.06 -0.04 2.12 2.24 2dwmB1 VAL 32 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.63 2dwmB1 VAL 32 HG23 -0.02 -0.01 -0.27 -0.04 0.95 0.61 2dwmB1 ARG 33 H -0.01 0.58 0.38 -0.55 8.46 8.85 2dwmB1 ARG 33 HA -0.03 0.24 0.89 -0.75 4.34 4.68 2dwmB1 ARG 33 HB2 -0.01 -0.01 0.04 -0.04 1.90 1.88 2dwmB1 ARG 33 HB3 -0.01 -0.13 0.19 -0.04 1.80 1.81 2dwmB1 ARG 33 HG2 -0.01 0.03 -0.13 -0.04 1.67 1.52 2dwmB1 ARG 33 HG3 -0.03 -0.00 0.02 -0.04 1.67 1.62 2dwmB1 ARG 33 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.12 2dwmB1 ARG 33 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.12 2dwmB1 VAL 34 H -0.07 0.58 0.35 -0.55 8.24 8.55 2dwmB1 VAL 34 HA -0.07 0.07 0.83 -0.75 4.13 4.20 2dwmB1 VAL 34 HB -0.83 0.10 0.00 -0.04 2.12 1.34 2dwmB1 VAL 34 HG13 -0.30 -0.05 -0.40 -0.04 0.97 0.18 2dwmB1 VAL 34 HG23 -0.33 0.06 -0.17 -0.04 0.95 0.47 2dwmB1 PRO 35 HA 0.09 0.09 0.42 -0.51 4.44 4.53 2dwmB1 PRO 35 HB2 0.19 0.01 -0.03 -0.04 2.28 2.41 2dwmB1 PRO 35 HB3 0.09 0.06 0.09 -0.04 2.02 2.22 2dwmB1 PRO 35 HG2 0.16 -0.03 0.06 -0.04 2.03 2.18 2dwmB1 PRO 35 HG3 0.09 0.00 0.02 -0.04 2.03 2.11 2dwmB1 PRO 35 HD2 0.44 0.05 0.01 -0.04 3.68 4.13 2dwmB1 PRO 35 HD3 0.08 0.12 0.17 -0.04 3.65 3.97 2dwmB1 PHE 36 H 0.15 0.31 0.12 -0.55 8.34 8.36 2dwmB1 PHE 36 HA 0.08 0.07 0.38 -0.75 4.62 4.41 2dwmB1 PHE 36 HB2 -0.05 0.15 -0.25 -0.04 3.15 2.96 2dwmB1 PHE 36 HB3 -0.03 -0.09 -0.00 -0.04 3.06 2.90 2dwmB1 PHE 36 HD2 -0.08 0.01 0.05 -0.04 7.28 7.22 2dwmB1 PHE 36 HE2 -0.60 -0.02 -0.01 -0.04 7.38 6.71 2dwmB1 PHE 36 HZ -0.41 -0.01 -0.02 -0.04 7.32 6.85 2dwmB1 GLY 37 H 0.18 0.08 0.08 -0.55 8.43 8.22 2dwmB1 GLY 37 HA2 -0.03 0.05 0.29 -0.51 4.01 3.82 2dwmB1 GLY 37 HA3 0.10 -0.10 0.37 -0.51 4.01 3.87 2dwmB1 LYS 38 H 0.03 0.03 0.17 -0.55 8.42 8.09 2dwmB1 LYS 38 HA 0.01 0.24 0.73 -0.75 4.32 4.54 2dwmB1 LYS 38 HB2 0.00 0.02 0.08 -0.04 1.87 1.93 2dwmB1 LYS 38 HB3 0.02 -0.08 0.13 -0.04 1.79 1.81 2dwmB1 LYS 38 HG2 0.01 0.02 -0.31 -0.04 1.46 1.14 2dwmB1 LYS 38 HG3 0.01 0.04 0.07 -0.04 1.46 1.54 2dwmB1 LYS 38 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 2dwmB1 LYS 38 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.61 2dwmB1 LYS 38 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2dwmB1 LYS 38 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2dwmB1 GLN 39 H 0.04 -0.09 -0.03 -0.55 8.47 7.84 2dwmB1 GLN 39 HA 0.02 0.15 0.60 -0.75 4.36 4.37 2dwmB1 GLN 39 HB2 0.02 0.04 0.02 -0.04 2.15 2.19 2dwmB1 GLN 39 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 2dwmB1 GLN 39 HG2 0.04 -0.43 0.18 -0.04 2.40 2.15 2dwmB1 GLN 39 HG3 0.02 0.10 0.05 -0.04 2.39 2.52 2dwmB1 GLN 39 HE21 0.03 0.02 0.04 -0.04 6.97 7.02 2dwmB1 GLN 39 HE22 0.02 0.04 0.03 -0.04 7.69 7.74 2dwmB1 GLN 40 H 0.04 0.02 0.00 -0.55 8.47 7.98 2dwmB1 GLN 40 HA 0.05 0.00 0.28 -0.75 4.36 3.94 2dwmB1 GLN 40 HB2 0.05 0.49 -0.18 -0.04 2.15 2.47 2dwmB1 GLN 40 HB3 0.09 -0.19 -0.03 -0.04 2.02 1.84 2dwmB1 GLN 40 HG2 0.05 -0.04 -1.39 -0.04 2.40 0.98 2dwmB1 GLN 40 HG3 0.07 1.17 -0.14 -0.04 2.39 3.45 2dwmB1 GLN 40 HE21 0.23 0.00 -0.20 -0.04 6.97 6.96 2dwmB1 GLN 40 HE22 0.23 0.07 -0.23 -0.04 7.69 7.72 2dwmB1 GLU 41 H 0.01 0.05 0.08 -0.55 8.60 8.20 2dwmB1 GLU 41 HA 0.01 0.46 0.75 -0.75 4.29 4.76 2dwmB1 GLU 41 HB2 -0.01 -0.04 0.04 -0.04 2.09 2.04 2dwmB1 GLU 41 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.97 2dwmB1 GLU 41 HG2 0.00 -0.03 0.02 -0.04 2.34 2.30 2dwmB1 GLU 41 HG3 0.00 0.00 -0.04 -0.04 2.34 2.26 2dwmB1 ARG 42 H -0.04 0.27 0.28 -0.55 8.46 8.41 2dwmB1 ARG 42 HA -0.09 -0.02 0.43 -0.75 4.34 3.90 2dwmB1 ARG 42 HB2 -0.14 0.05 -0.33 -0.04 1.90 1.44 2dwmB1 ARG 42 HB3 -0.21 0.04 -0.08 -0.04 1.80 1.51 2dwmB1 ARG 42 HG2 -0.20 -0.06 0.11 -0.04 1.67 1.48 2dwmB1 ARG 42 HG3 -0.12 0.24 0.40 -0.04 1.67 2.14 2dwmB1 ARG 42 HD2 -0.24 -0.02 -0.16 -0.04 3.22 2.75 2dwmB1 ARG 42 HD3 -0.31 -0.05 -0.03 -0.04 3.22 2.79 2dwmB1 ILE 43 H -0.12 0.13 0.17 -0.55 8.25 7.87 2dwmB1 ILE 43 HA -0.02 0.19 0.84 -0.75 4.18 4.43 2dwmB1 ILE 43 HB -0.08 -0.01 0.12 -0.04 1.89 1.88 2dwmB1 ILE 43 HG12 -0.01 0.00 -0.05 -0.04 1.49 1.40 2dwmB1 ILE 43 HG13 -0.04 -0.07 0.01 -0.04 1.21 1.06 2dwmB1 ILE 43 HG23 0.12 -0.00 -0.10 -0.04 0.93 0.91 2dwmB1 ILE 43 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.82 2dwmB1 GLY 44 H 0.07 0.63 0.45 -0.55 8.43 9.04 2dwmB1 GLY 44 HA2 0.51 0.16 0.83 -0.51 4.01 5.01 2dwmB1 GLY 44 HA3 0.13 0.05 0.28 -0.51 4.01 3.96 2dwmB1 ILE 45 H 0.21 0.22 0.13 -0.55 8.25 8.26 2dwmB1 ILE 45 HA 0.10 0.30 0.97 -0.75 4.18 4.80 2dwmB1 ILE 45 HB -0.03 -0.04 -0.02 -0.04 1.89 1.75 2dwmB1 ILE 45 HG12 0.03 0.08 -0.40 -0.04 1.49 1.16 2dwmB1 ILE 45 HG13 -0.62 -0.06 -0.21 -0.04 1.21 0.27 2dwmB1 ILE 45 HG23 0.24 0.02 -0.26 -0.04 0.93 0.89 2dwmB1 ILE 45 HD13 -0.38 0.01 -0.19 -0.04 0.88 0.27 2dwmB1 VAL 46 H 0.05 0.70 0.19 -0.55 8.24 8.63 2dwmB1 VAL 46 HA 0.09 0.05 0.56 -0.75 4.13 4.07 2dwmB1 VAL 46 HB -0.02 0.00 0.04 -0.04 2.12 2.10 2dwmB1 VAL 46 HG13 0.01 -0.01 -0.29 -0.04 0.97 0.65 2dwmB1 VAL 46 HG23 0.03 0.03 -0.12 -0.04 0.95 0.85 2dwmB1 VAL 47 H 0.13 0.16 0.23 -0.55 8.24 8.20 2dwmB1 VAL 47 HA 0.49 0.12 0.68 -0.75 4.13 4.67 2dwmB1 VAL 47 HB 0.14 0.00 0.08 -0.04 2.12 2.30 2dwmB1 VAL 47 HG13 0.19 0.00 -0.08 -0.04 0.97 1.03 2dwmB1 VAL 47 HG23 0.15 0.03 -0.01 -0.04 0.95 1.07 2dwmB1 SER 48 H 0.09 0.23 0.15 -0.55 8.46 8.38 2dwmB1 SER 48 HA 0.03 0.09 0.46 -0.75 4.49 4.31 2dwmB1 SER 48 HB2 0.05 0.01 0.01 -0.04 3.95 3.98 2dwmB1 SER 48 HB3 0.10 0.11 -0.18 -0.04 3.93 3.92 2dwmB1 VAL 49 H 0.02 0.25 0.06 -0.55 8.24 8.02 2dwmB1 VAL 49 HA 0.03 0.17 0.91 -0.75 4.13 4.49 2dwmB1 VAL 49 HB 0.01 -0.00 0.17 -0.04 2.12 2.25 2dwmB1 VAL 49 HG13 0.02 0.05 0.03 -0.04 0.97 1.02 2dwmB1 VAL 49 HG23 -0.01 0.04 -0.23 -0.04 0.95 0.71 2dwmB1 SER 50 H 0.03 0.18 0.10 -0.55 8.46 8.23 2dwmB1 SER 50 HA 0.02 0.21 0.90 -0.75 4.49 4.87 2dwmB1 SER 50 HB2 0.02 -0.06 0.18 -0.04 3.95 4.05 2dwmB1 SER 50 HB3 0.03 0.00 -0.00 -0.04 3.93 3.92 2dwmB1 ASP 51 H 0.01 0.17 0.12 -0.55 8.40 8.16 2dwmB1 ASP 51 HA 0.01 0.22 0.80 -0.75 4.63 4.92 2dwmB1 ASP 51 HB2 0.01 -0.02 0.10 -0.04 2.71 2.77 2dwmB1 ASP 51 HB3 0.01 0.01 0.21 -0.04 2.70 2.89 2dwmB1 ALA 52 H 0.02 0.13 -0.22 -0.55 8.40 7.78 2dwmB1 ALA 52 HA 0.01 0.14 0.67 -0.75 4.34 4.40 2dwmB1 ALA 52 HB3 0.01 0.03 -0.08 -0.04 1.41 1.33 2dwmB1 SER 53 H 0.00 0.30 0.14 -0.55 8.46 8.36 2dwmB1 SER 53 HA 0.01 0.14 0.81 -0.75 4.49 4.69 2dwmB1 SER 53 HB2 0.01 0.03 -0.11 -0.04 3.95 3.84 2dwmB1 SER 53 HB3 0.00 0.10 -0.01 -0.04 3.93 3.98 2dwmB1 GLU 54 H -0.01 0.15 0.10 -0.55 8.60 8.30 2dwmB1 GLU 54 HA -0.01 0.10 0.42 -0.75 4.29 4.05 2dwmB1 GLU 54 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 2dwmB1 GLU 54 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.01 2dwmB1 GLU 54 HG2 -0.01 0.02 0.20 -0.04 2.34 2.51 2dwmB1 GLU 54 HG3 -0.02 0.00 0.05 -0.04 2.34 2.34 2dwmB1 LEU 55 H -0.01 -0.01 -0.57 -0.55 8.37 7.24 2dwmB1 LEU 55 HA -0.02 0.23 0.82 -0.75 4.35 4.63 2dwmB1 LEU 55 HB2 -0.03 -0.10 -0.13 -0.04 1.64 1.35 2dwmB1 LEU 55 HB3 -0.03 0.07 -0.19 -0.04 1.64 1.45 2dwmB1 LEU 55 HG -0.02 0.03 0.11 -0.04 1.64 1.72 2dwmB1 LEU 55 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.81 2dwmB1 LEU 55 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.80 2dwmB1 PRO 56 HA -0.01 0.06 0.45 -0.51 4.44 4.43 2dwmB1 PRO 56 HB2 -0.01 -0.12 0.11 -0.04 2.28 2.21 2dwmB1 PRO 56 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 2dwmB1 PRO 56 HG2 -0.01 0.07 0.08 -0.04 2.03 2.12 2dwmB1 PRO 56 HG3 -0.01 0.08 0.06 -0.04 2.03 2.12 2dwmB1 PRO 56 HD2 -0.02 0.11 0.16 -0.04 3.68 3.89 2dwmB1 PRO 56 HD3 -0.01 0.18 0.18 -0.04 3.65 3.96 2dwmB1 LEU 57 H -0.01 0.16 0.17 -0.55 8.37 8.15 2dwmB1 LEU 57 HA -0.01 0.09 0.28 -0.75 4.35 3.96 2dwmB1 LEU 57 HB2 -0.00 -0.06 0.12 -0.04 1.64 1.66 2dwmB1 LEU 57 HB3 0.00 0.05 -0.07 -0.04 1.64 1.57 2dwmB1 LEU 57 HG 0.00 0.01 0.03 -0.04 1.64 1.64 2dwmB1 LEU 57 HD13 0.00 0.01 0.05 -0.04 0.93 0.96 2dwmB1 LEU 57 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 2dwmB1 ASN 58 H -0.01 -0.09 -0.64 -0.55 8.53 7.24 2dwmB1 ASN 58 HA -0.01 0.22 0.75 -0.75 4.76 4.96 2dwmB1 ASN 58 HB2 -0.01 -0.07 0.01 -0.04 2.88 2.77 2dwmB1 ASN 58 HB3 -0.01 0.02 -0.06 -0.04 2.79 2.69 2dwmB1 ASN 58 HD21 -0.00 0.01 -0.02 -0.04 7.03 6.98 2dwmB1 ASN 58 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.64 2dwmB1 GLU 59 H -0.02 0.12 -0.09 -0.55 8.60 8.06 2dwmB1 GLU 59 HA -0.03 0.26 0.80 -0.75 4.29 4.57 2dwmB1 GLU 59 HB2 -0.02 -0.08 0.05 -0.04 2.09 2.00 2dwmB1 GLU 59 HB3 -0.03 0.01 0.14 -0.04 1.99 2.06 2dwmB1 GLU 59 HG2 -0.03 -0.01 0.08 -0.04 2.34 2.34 2dwmB1 GLU 59 HG3 -0.03 0.06 0.02 -0.04 2.34 2.35 2dwmB1 LEU 60 H -0.04 0.25 -0.90 -0.55 8.37 7.14 2dwmB1 LEU 60 HA -0.12 0.06 0.61 -0.75 4.35 4.14 2dwmB1 LEU 60 HB2 -0.09 -0.02 -0.15 -0.04 1.64 1.35 2dwmB1 LEU 60 HB3 -0.04 0.01 -0.23 -0.04 1.64 1.34 2dwmB1 LEU 60 HG -0.02 -0.02 -0.16 -0.04 1.64 1.41 2dwmB1 LEU 60 HD13 0.00 -0.06 -0.11 -0.04 0.93 0.72 2dwmB1 LEU 60 HD23 -0.01 0.04 -0.01 -0.04 0.89 0.87 2dwmB1 LYS 61 H -0.22 0.10 0.09 -0.55 8.42 7.84 2dwmB1 LYS 61 HA -0.02 0.06 0.40 -0.75 4.32 4.01 2dwmB1 LYS 61 HB2 -0.12 0.01 -0.02 -0.04 1.87 1.69 2dwmB1 LYS 61 HB3 0.08 0.02 0.09 -0.04 1.79 1.93 2dwmB1 LYS 61 HG2 -0.01 0.07 -0.03 -0.04 1.46 1.45 2dwmB1 LYS 61 HG3 -0.05 -0.01 -0.02 -0.04 1.46 1.34 2dwmB1 LYS 61 HD2 -0.21 -0.07 0.08 -0.04 1.69 1.45 2dwmB1 LYS 61 HD3 -0.27 0.02 -0.05 -0.04 1.68 1.34 2dwmB1 LYS 61 HE2 -0.10 0.08 -0.10 -0.04 2.99 2.82 2dwmB1 LYS 61 HE3 -0.09 0.00 -0.05 -0.04 2.99 2.81 2dwmB1 ALA 62 H 0.08 0.13 0.17 -0.55 8.40 8.23 2dwmB1 ALA 62 HA 0.13 0.07 1.11 -0.75 4.34 4.91 2dwmB1 ALA 62 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 2dwmB1 VAL 63 H 0.13 0.69 0.23 -0.55 8.24 8.74 2dwmB1 VAL 63 HA 0.04 0.00 0.38 -0.75 4.13 3.81 2dwmB1 VAL 63 HB 0.05 -0.01 -0.01 -0.04 2.12 2.10 2dwmB1 VAL 63 HG13 0.00 -0.03 -0.16 -0.04 0.97 0.75 2dwmB1 VAL 63 HG23 0.08 0.06 -0.18 -0.04 0.95 0.87 2dwmB1 VAL 64 H 0.00 0.46 0.33 -0.55 8.24 8.48 2dwmB1 VAL 64 HA 0.02 0.16 0.75 -0.75 4.13 4.31 2dwmB1 VAL 64 HB -0.00 0.05 0.01 -0.04 2.12 2.14 2dwmB1 VAL 64 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.75 2dwmB1 VAL 64 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 2dwmB1 GLU 65 H -0.00 0.22 0.29 -0.55 8.60 8.56 2dwmB1 GLU 65 HA 0.01 0.21 0.72 -0.75 4.29 4.47 2dwmB1 GLU 65 HB2 0.00 0.09 -0.19 -0.04 2.09 1.95 2dwmB1 GLU 65 HB3 0.00 -0.08 -0.04 -0.04 1.99 1.83 2dwmB1 GLU 65 HG2 0.00 0.03 -0.28 -0.04 2.34 2.04 2dwmB1 GLU 65 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 2dwmB1 VAL 66 H 0.00 0.24 0.10 -0.55 8.24 8.04 2dwmB1 VAL 66 HA 0.00 0.14 0.99 -0.75 4.13 4.52 2dwmB1 VAL 66 HB 0.00 -0.01 -0.01 -0.04 2.12 2.06 2dwmB1 VAL 66 HG13 0.00 0.01 0.11 -0.04 0.97 1.05 2dwmB1 VAL 66 HG23 -0.00 -0.01 -0.05 -0.04 0.95 0.85 2dwmB1 LEU 67 H 0.01 0.33 0.13 -0.55 8.37 8.28 2dwmB1 LEU 67 HA 0.00 0.11 0.47 -0.75 4.35 4.17 2dwmB1 LEU 67 HB2 0.01 -0.00 -0.01 -0.04 1.64 1.59 2dwmB1 LEU 67 HB3 0.00 0.01 0.06 -0.04 1.64 1.67 2dwmB1 LEU 67 HG 0.00 0.02 -0.09 -0.04 1.64 1.53 2dwmB1 LEU 67 HD13 0.00 -0.04 -0.24 -0.04 0.93 0.62 2dwmB1 LEU 67 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 2dwmB1 ASP 68 H -0.00 0.22 -0.11 -0.55 8.40 7.95 2dwmB1 ASP 68 HA -0.01 0.19 1.01 -0.75 4.63 5.06 2dwmB1 ASP 68 HB2 -0.01 -0.19 0.12 -0.04 2.71 2.60 2dwmB1 ASP 68 HB3 -0.02 0.26 0.09 -0.04 2.70 2.99 2dwmB1 SER 69 H -0.01 0.13 0.18 -0.55 8.46 8.21 2dwmB1 SER 69 HA -0.01 0.18 0.70 -0.75 4.49 4.61 2dwmB1 SER 69 HB2 -0.01 0.01 0.09 -0.04 3.95 4.01 2dwmB1 SER 69 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 2dwmB1 GLU 70 H -0.02 0.05 0.07 -0.55 8.60 8.16 2dwmB1 GLU 70 HA -0.03 0.22 0.78 -0.75 4.29 4.51 2dwmB1 GLU 70 HB2 -0.01 -0.08 -0.11 -0.04 2.09 1.85 2dwmB1 GLU 70 HB3 -0.01 0.04 -0.08 -0.04 1.99 1.89 2dwmB1 GLU 70 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.24 2dwmB1 GLU 70 HG3 0.00 0.08 0.03 -0.04 2.34 2.40 2dwmB1 PRO 71 HA -0.04 0.07 0.25 -0.51 4.44 4.21 2dwmB1 PRO 71 HB2 -0.10 0.09 0.14 -0.04 2.28 2.37 2dwmB1 PRO 71 HB3 -0.15 0.00 0.12 -0.04 2.02 1.94 2dwmB1 PRO 71 HG2 -0.22 -0.03 0.05 -0.04 2.03 1.79 2dwmB1 PRO 71 HG3 -0.18 0.17 -0.09 -0.04 2.03 1.89 2dwmB1 PRO 71 HD2 -0.05 0.06 0.16 -0.04 3.68 3.81 2dwmB1 PRO 71 HD3 -0.06 0.14 0.13 -0.04 3.65 3.81 2dwmB1 VAL 72 H -0.01 0.31 0.28 -0.55 8.24 8.27 2dwmB1 VAL 72 HA -0.09 0.06 0.40 -0.75 4.13 3.75 2dwmB1 VAL 72 HB -0.12 -0.03 0.17 -0.04 2.12 2.10 2dwmB1 VAL 72 HG13 -0.49 0.06 0.01 -0.04 0.97 0.52 2dwmB1 VAL 72 HG23 -0.25 -0.00 0.03 -0.04 0.95 0.68 2dwmB1 PHE 73 H 0.18 0.04 -0.42 -0.55 8.34 7.58 2dwmB1 PHE 73 HA 0.07 0.16 0.73 -0.75 4.62 4.83 2dwmB1 PHE 73 HB2 0.15 -0.01 -0.04 -0.04 3.15 3.20 2dwmB1 PHE 73 HB3 0.24 -0.06 -0.07 -0.04 3.06 3.14 2dwmB1 PHE 73 HD2 0.11 0.02 -0.01 -0.04 7.28 7.35 2dwmB1 PHE 73 HE2 0.06 0.04 -0.13 -0.04 7.38 7.30 2dwmB1 PHE 73 HZ -0.04 0.05 -0.12 -0.04 7.32 7.17 2dwmB1 THR 74 H 0.22 0.11 0.13 -0.55 8.28 8.19 2dwmB1 THR 74 HA 0.13 0.21 0.54 -0.75 4.39 4.52 2dwmB1 THR 74 HB 0.14 -0.14 0.18 -0.04 4.32 4.46 2dwmB1 THR 74 HG23 0.12 -0.12 0.01 -0.04 1.22 1.19 2dwmB1 HIS 75 H 0.27 0.22 0.16 -0.55 8.41 8.52 2dwmB1 HIS 75 HA 0.10 0.12 0.30 -0.75 4.63 4.39 2dwmB1 HIS 75 HB2 0.05 -0.04 0.14 -0.04 3.26 3.36 2dwmB1 HIS 75 HB3 0.06 0.03 -0.03 -0.04 3.20 3.22 2dwmB1 HIS 75 HD2 0.01 -0.00 0.03 -0.04 6.97 6.96 2dwmB1 HIS 75 HE1 -0.02 0.04 0.04 -0.04 7.75 7.76 2dwmB1 SER 76 H 0.17 0.05 -0.30 -0.55 8.46 7.83 2dwmB1 SER 76 HA 0.11 0.11 0.44 -0.75 4.49 4.39 2dwmB1 SER 76 HB2 0.07 0.04 0.07 -0.04 3.95 4.09 2dwmB1 SER 76 HB3 0.09 -0.07 0.10 -0.04 3.93 4.01 2dwmB1 VAL 77 H 0.14 0.03 -0.07 -0.55 8.24 7.79 2dwmB1 VAL 77 HA 0.11 0.04 0.32 -0.75 4.13 3.85 2dwmB1 VAL 77 HB 0.24 -0.06 0.18 -0.04 2.12 2.45 2dwmB1 VAL 77 HG13 0.27 0.03 -0.15 -0.04 0.97 1.08 2dwmB1 VAL 77 HG23 0.12 0.02 0.10 -0.04 0.95 1.15 2dwmB1 TRP 78 H 0.31 0.72 -0.33 -0.55 7.97 8.12 2dwmB1 TRP 78 HA -0.15 -0.01 0.34 -0.75 4.62 4.05 2dwmB1 TRP 78 HB2 -0.06 -0.02 -0.10 -0.04 3.23 3.01 2dwmB1 TRP 78 HB3 -0.04 0.12 0.01 -0.04 3.23 3.27 2dwmB1 TRP 78 HD1 -0.04 0.03 -0.16 -0.04 7.22 7.00 2dwmB1 TRP 78 HE1 -0.05 0.03 -0.03 -0.04 10.20 10.10 2dwmB1 TRP 78 HE3 -0.83 -0.01 -0.05 -0.04 7.59 6.66 2dwmB1 TRP 78 HZ2 -0.08 0.16 0.12 -0.04 7.44 7.60 2dwmB1 TRP 78 HZ3 -0.59 0.00 -0.07 -0.04 7.13 6.44 2dwmB1 TRP 78 HH2 -0.15 0.01 -0.06 -0.04 7.19 6.95 2dwmB1 ARG 79 H 0.23 0.49 -0.08 -0.55 8.46 8.55 2dwmB1 ARG 79 HA 0.05 -0.02 0.35 -0.75 4.34 3.97 2dwmB1 ARG 79 HB2 0.14 0.04 0.18 -0.04 1.90 2.22 2dwmB1 ARG 79 HB3 0.07 0.10 0.21 -0.04 1.80 2.14 2dwmB1 ARG 79 HG2 0.01 -0.02 -0.20 -0.04 1.67 1.42 2dwmB1 ARG 79 HG3 0.06 -0.03 0.04 -0.04 1.67 1.70 2dwmB1 ARG 79 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.12 2dwmB1 ARG 79 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 2dwmB1 LEU 80 H 0.05 0.57 -0.22 -0.55 8.37 8.22 2dwmB1 LEU 80 HA 0.11 -0.02 0.42 -0.75 4.35 4.11 2dwmB1 LEU 80 HB2 0.04 -0.03 0.04 -0.04 1.64 1.65 2dwmB1 LEU 80 HB3 0.07 0.19 0.19 -0.04 1.64 2.05 2dwmB1 LEU 80 HG 0.08 -0.03 -0.02 -0.04 1.64 1.62 2dwmB1 LEU 80 HD13 0.15 -0.01 -0.22 -0.04 0.93 0.81 2dwmB1 LEU 80 HD23 0.16 -0.02 0.00 -0.04 0.89 0.98 2dwmB1 LEU 81 H -0.04 0.78 0.07 -0.55 8.37 8.64 2dwmB1 LEU 81 HA 0.00 -0.03 0.35 -0.75 4.35 3.93 2dwmB1 LEU 81 HB2 -0.37 0.08 0.14 -0.04 1.64 1.45 2dwmB1 LEU 81 HB3 -0.27 -0.07 -0.07 -0.04 1.64 1.20 2dwmB1 LEU 81 HG 0.03 0.12 0.04 -0.04 1.64 1.79 2dwmB1 LEU 81 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 2dwmB1 LEU 81 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.81 2dwmB1 LEU 82 H -0.43 0.68 -0.10 -0.55 8.37 7.98 2dwmB1 LEU 82 HA -0.34 -0.03 0.37 -0.75 4.35 3.60 2dwmB1 LEU 82 HB2 -0.21 0.11 0.06 -0.04 1.64 1.57 2dwmB1 LEU 82 HB3 -0.21 -0.06 0.04 -0.04 1.64 1.36 2dwmB1 LEU 82 HG -1.37 0.22 -0.02 -0.04 1.64 0.43 2dwmB1 LEU 82 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.91 2dwmB1 LEU 82 HD23 -1.21 -0.04 -0.01 -0.04 0.89 -0.41 2dwmB1 TRP 83 H 0.11 0.44 -0.33 -0.55 7.97 7.65 2dwmB1 TRP 83 HA -0.06 -0.02 0.43 -0.75 4.62 4.21 2dwmB1 TRP 83 HB2 -0.06 0.03 0.15 -0.04 3.23 3.31 2dwmB1 TRP 83 HB3 -0.06 0.22 0.32 -0.04 3.23 3.66 2dwmB1 TRP 83 HD1 -0.04 -0.01 0.02 -0.04 7.22 7.15 2dwmB1 TRP 83 HE1 -0.14 0.00 -0.02 -0.04 10.20 10.00 2dwmB1 TRP 83 HE3 -0.03 0.07 0.04 -0.04 7.59 7.63 2dwmB1 TRP 83 HZ2 -0.95 0.00 -0.03 -0.04 7.44 6.42 2dwmB1 TRP 83 HZ3 0.01 -0.01 -0.03 -0.04 7.13 7.06 2dwmB1 TRP 83 HH2 -0.36 0.00 -0.04 -0.04 7.19 6.76 2dwmB1 ALA 84 H 0.24 0.73 0.11 -0.55 8.40 8.94 2dwmB1 ALA 84 HA -0.51 -0.04 0.31 -0.75 4.34 3.34 2dwmB1 ALA 84 HB3 0.16 0.01 0.05 -0.04 1.41 1.58 2dwmB1 ALA 85 H -0.06 0.68 -0.19 -0.55 8.40 8.28 2dwmB1 ALA 85 HA 0.05 -0.07 0.35 -0.75 4.34 3.91 2dwmB1 ALA 85 HB3 -0.08 0.04 0.07 -0.04 1.41 1.39 2dwmB1 ASP 86 H -0.16 0.53 -0.08 -0.55 8.40 8.14 2dwmB1 ASP 86 HA -0.19 0.01 0.46 -0.75 4.63 4.16 2dwmB1 ASP 86 HB2 -0.11 -0.06 0.14 -0.04 2.71 2.63 2dwmB1 ASP 86 HB3 -0.15 0.06 0.22 -0.04 2.70 2.79 2dwmB1 TYR 87 H -0.50 0.77 0.09 -0.55 8.29 8.10 2dwmB1 TYR 87 HA -0.42 0.01 0.45 -0.75 4.56 3.85 2dwmB1 TYR 87 HB2 -1.40 -0.05 0.04 -0.04 3.06 1.62 2dwmB1 TYR 87 HB3 -1.56 0.02 0.00 -0.04 2.98 1.39 2dwmB1 TYR 87 HD2 -1.24 0.01 -0.14 -0.04 7.15 5.74 2dwmB1 TYR 87 HE2 -0.24 -0.02 -0.03 -0.04 6.85 6.52 2dwmB1 TYR 88 H -0.22 0.60 -0.13 -0.55 8.29 7.99 2dwmB1 TYR 88 HA -0.15 0.14 0.83 -0.75 4.56 4.63 2dwmB1 TYR 88 HB2 -0.23 0.11 -0.00 -0.04 3.06 2.90 2dwmB1 TYR 88 HB3 -0.34 -0.04 0.08 -0.04 2.98 2.64 2dwmB1 TYR 88 HD2 -0.07 0.03 0.00 -0.04 7.15 7.06 2dwmB1 TYR 88 HE2 0.07 -0.03 -0.03 -0.04 6.85 6.81 2dwmB1 HIS 89 H -0.17 0.28 -0.31 -0.55 8.41 7.67 2dwmB1 HIS 89 HA -0.15 0.05 0.36 -0.75 4.63 4.13 2dwmB1 HIS 89 HB2 -0.19 0.17 0.22 -0.04 3.26 3.43 2dwmB1 HIS 89 HB3 -0.11 -0.09 0.15 -0.04 3.20 3.11 2dwmB1 HIS 89 HD2 -0.09 -0.06 -0.01 -0.04 6.97 6.76 2dwmB1 HIS 89 HE1 -0.31 0.05 0.01 -0.04 7.75 7.45 2dwmB1 HIS 90 H -0.03 0.68 0.21 -0.55 8.41 8.72 2dwmB1 HIS 90 HA 0.04 0.21 0.91 -0.75 4.63 5.04 2dwmB1 HIS 90 HB2 0.01 -0.06 -0.02 -0.04 3.26 3.15 2dwmB1 HIS 90 HB3 0.03 -0.06 -0.01 -0.04 3.20 3.12 2dwmB1 HIS 90 HD2 0.04 -0.06 -0.19 -0.04 6.97 6.71 2dwmB1 HIS 90 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.62 2dwmB1 PRO 91 HA 0.03 0.13 0.58 -0.51 4.44 4.67 2dwmB1 PRO 91 HB2 0.07 -0.16 0.16 -0.04 2.28 2.30 2dwmB1 PRO 91 HB3 0.06 0.07 0.15 -0.04 2.02 2.26 2dwmB1 PRO 91 HG2 0.07 0.04 0.10 -0.04 2.03 2.20 2dwmB1 PRO 91 HG3 0.06 0.12 0.06 -0.04 2.03 2.23 2dwmB1 PRO 91 HD2 0.11 0.04 0.21 -0.04 3.68 4.00 2dwmB1 PRO 91 HD3 0.14 0.29 0.18 -0.04 3.65 4.22 2dwmB1 ILE 92 H -0.00 0.23 0.22 -0.55 8.25 8.14 2dwmB1 ILE 92 HA -0.07 0.09 0.30 -0.75 4.18 3.75 2dwmB1 ILE 92 HB -0.02 0.00 -0.01 -0.04 1.89 1.82 2dwmB1 ILE 92 HG12 -0.02 -0.02 0.20 -0.04 1.49 1.61 2dwmB1 ILE 92 HG13 -0.03 -0.01 0.02 -0.04 1.21 1.15 2dwmB1 ILE 92 HG23 -0.19 0.00 -0.02 -0.04 0.93 0.69 2dwmB1 ILE 92 HD13 -0.08 0.04 -0.01 -0.04 0.88 0.79 2dwmB1 GLY 93 H 0.05 0.13 -0.19 -0.55 8.43 7.87 2dwmB1 GLY 93 HA2 0.06 0.05 0.34 -0.51 4.01 3.95 2dwmB1 GLY 93 HA3 0.16 0.07 0.27 -0.51 4.01 4.00 2dwmB1 ASP 94 H 0.07 0.11 -0.25 -0.55 8.40 7.78 2dwmB1 ASP 94 HA -0.03 0.01 0.36 -0.75 4.63 4.22 2dwmB1 ASP 94 HB2 0.08 -0.03 0.10 -0.04 2.71 2.82 2dwmB1 ASP 94 HB3 0.08 0.18 0.13 -0.04 2.70 3.05 2dwmB1 VAL 95 H 0.03 0.47 -0.14 -0.55 8.24 8.04 2dwmB1 VAL 95 HA 0.06 0.03 0.29 -0.75 4.13 3.74 2dwmB1 VAL 95 HB -0.06 0.02 0.05 -0.04 2.12 2.10 2dwmB1 VAL 95 HG13 -0.00 0.00 -0.12 -0.04 0.97 0.81 2dwmB1 VAL 95 HG23 0.06 0.03 -0.11 -0.04 0.95 0.89 2dwmB1 LEU 96 H -0.10 0.60 -0.10 -0.55 8.37 8.22 2dwmB1 LEU 96 HA -0.05 -0.01 0.29 -0.75 4.35 3.83 2dwmB1 LEU 96 HB2 -0.27 0.13 0.13 -0.04 1.64 1.60 2dwmB1 LEU 96 HB3 -0.26 -0.05 -0.06 -0.04 1.64 1.23 2dwmB1 LEU 96 HG -0.34 0.01 0.01 -0.04 1.64 1.28 2dwmB1 LEU 96 HD13 -0.20 -0.02 -0.16 -0.04 0.93 0.51 2dwmB1 LEU 96 HD23 -0.75 -0.02 -0.07 -0.04 0.89 0.01 2dwmB1 PHE 97 H -0.07 0.64 -0.01 -0.55 8.34 8.35 2dwmB1 PHE 97 HA 0.07 0.02 0.50 -0.75 4.62 4.45 2dwmB1 PHE 97 HB2 -0.16 0.11 0.13 -0.04 3.15 3.19 2dwmB1 PHE 97 HB3 -0.11 -0.03 -0.01 -0.04 3.06 2.87 2dwmB1 PHE 97 HD2 -0.01 0.03 0.01 -0.04 7.28 7.26 2dwmB1 PHE 97 HE2 0.02 -0.04 -0.07 -0.04 7.38 7.25 2dwmB1 PHE 97 HZ 0.02 -0.21 -0.05 -0.04 7.32 7.04 2dwmB1 HIS 98 H 0.04 0.75 0.03 -0.55 8.41 8.68 2dwmB1 HIS 98 HA 0.08 0.01 0.55 -0.75 4.63 4.51 2dwmB1 HIS 98 HB2 0.03 0.20 0.09 -0.04 3.26 3.55 2dwmB1 HIS 98 HB3 0.02 -0.07 0.05 -0.04 3.20 3.16 2dwmB1 HIS 98 HD2 0.04 0.01 0.03 -0.04 6.97 7.01 2dwmB1 HIS 98 HE1 0.01 -0.03 0.00 -0.04 7.75 7.68 2dwmB1 ALA 99 H 0.14 0.34 -0.55 -0.55 8.40 7.78 2dwmB1 ALA 99 HA 0.11 0.02 0.62 -0.75 4.34 4.34 2dwmB1 ALA 99 HB3 0.13 -0.05 0.03 -0.04 1.41 1.48 2dwmB1 LEU 100 H 0.15 0.28 -0.15 -0.55 8.37 8.10 2dwmB1 LEU 100 HA -0.02 -0.02 0.39 -0.75 4.35 3.95 2dwmB1 LEU 100 HB2 0.12 0.06 0.15 -0.04 1.64 1.93 2dwmB1 LEU 100 HB3 0.12 0.08 0.14 -0.04 1.64 1.93 2dwmB1 LEU 100 HG -0.06 -0.02 -0.13 -0.04 1.64 1.40 2dwmB1 LEU 100 HD13 -0.42 -0.02 -0.04 -0.04 0.93 0.42 2dwmB1 LEU 100 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.86 2dwmB1 PRO 101 HA 0.03 0.04 0.39 -0.51 4.44 4.38 2dwmB1 PRO 101 HB2 0.06 -0.01 0.09 -0.04 2.28 2.37 2dwmB1 PRO 101 HB3 0.04 0.00 0.06 -0.04 2.02 2.08 2dwmB1 PRO 101 HG2 0.10 0.04 0.09 -0.04 2.03 2.22 2dwmB1 PRO 101 HG3 0.07 -0.03 0.08 -0.04 2.03 2.11 2dwmB1 PRO 101 HD2 0.12 0.19 -0.32 -0.04 3.68 3.63 2dwmB1 PRO 101 HD3 0.13 0.22 0.21 -0.04 3.65 4.18 2dwmB1 ILE 102 H 0.05 0.23 -0.18 -0.55 8.25 7.81 2dwmB1 ILE 102 HA 0.03 -0.01 0.27 -0.75 4.18 3.71 2dwmB1 ILE 102 HB 0.05 0.11 0.05 -0.04 1.89 2.06 2dwmB1 ILE 102 HG12 0.03 -0.02 0.03 -0.04 1.49 1.49 2dwmB1 ILE 102 HG13 0.02 -0.04 0.05 -0.04 1.21 1.20 2dwmB1 ILE 102 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 2dwmB1 ILE 102 HD13 0.04 0.04 0.08 -0.04 0.88 1.00 2dwmB1 LEU 103 H 0.03 0.34 -0.58 -0.55 8.37 7.62 2dwmB1 LEU 103 HA 0.02 -0.04 0.50 -0.75 4.35 4.07 2dwmB1 LEU 103 HB2 -0.04 0.27 0.20 -0.04 1.64 2.03 2dwmB1 LEU 103 HB3 -0.06 -0.06 -0.00 -0.04 1.64 1.48 2dwmB1 LEU 103 HG 0.09 0.02 0.02 -0.04 1.64 1.73 2dwmB1 LEU 103 HD13 0.13 -0.01 -0.08 -0.04 0.93 0.93 2dwmB1 LEU 103 HD23 0.07 -0.04 0.06 -0.04 0.89 0.95 2dwmB1 LEU 104 H -0.01 0.54 -0.02 -0.55 8.37 8.32 2dwmB1 LEU 104 HA -0.02 0.10 0.58 -0.75 4.35 4.26 2dwmB1 LEU 104 HB2 -0.01 0.04 0.12 -0.04 1.64 1.75 2dwmB1 LEU 104 HB3 -0.02 -0.07 0.08 -0.04 1.64 1.58 2dwmB1 LEU 104 HG -0.07 0.12 -0.01 -0.04 1.64 1.64 2dwmB1 LEU 104 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.79 2dwmB1 LEU 104 HD23 -0.06 -0.00 -0.03 -0.04 0.89 0.75