============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 13 0.900 -35.388 -38.358 33.164 -99.200 -91.000 TYR 38 0.840 -31.020 -30.895 30.236 -99.200 -91.000 HIS 55 0.900 -30.360 -50.746 31.821 -99.200 -91.000 PHE 57 1.000 -31.974 -55.239 28.718 -99.200 -91.000 TYR 61 0.840 -23.599 -46.551 18.322 -99.200 -91.000 PHE 69 1.000 -17.451 -52.959 20.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dwmB1 ASN 2 HA 0.01 0.02 0.31 -0.75 4.76 4.35 3dwmB1 VAL 3 H 0.02 0.62 0.29 -0.55 8.24 8.62 3dwmB1 VAL 3 HA 0.02 0.19 0.89 -0.75 4.13 4.48 3dwmB1 VAL 3 HB 0.02 0.20 -0.01 -0.04 2.12 2.29 3dwmB1 VAL 3 HG13 0.02 0.01 -0.25 -0.04 0.97 0.70 3dwmB1 VAL 3 HG23 0.02 -0.01 -0.35 -0.04 0.95 0.57 3dwmB1 THR 4 H 0.02 0.34 0.24 -0.55 8.28 8.33 3dwmB1 THR 4 HA 0.02 0.18 0.81 -0.75 4.39 4.65 3dwmB1 THR 4 HB 0.01 -0.08 0.03 -0.04 4.32 4.24 3dwmB1 THR 4 HG23 0.01 0.00 -0.15 -0.04 1.22 1.04 3dwmB1 VAL 5 H 0.01 0.72 0.32 -0.55 8.24 8.75 3dwmB1 VAL 5 HA 0.01 0.14 1.10 -0.75 4.13 4.63 3dwmB1 VAL 5 HB 0.01 0.02 0.03 -0.04 2.12 2.13 3dwmB1 VAL 5 HG13 0.01 -0.00 -0.26 -0.04 0.97 0.67 3dwmB1 VAL 5 HG23 0.03 -0.01 -0.32 -0.04 0.95 0.61 3dwmB1 SER 6 H 0.01 0.60 0.35 -0.55 8.46 8.87 3dwmB1 SER 6 HA -0.01 0.20 0.93 -0.75 4.49 4.85 3dwmB1 SER 6 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.99 3dwmB1 SER 6 HB3 0.00 0.03 0.27 -0.04 3.93 4.19 3dwmB1 ILE 7 H -0.03 0.89 0.33 -0.55 8.25 8.90 3dwmB1 ILE 7 HA -0.02 0.07 0.67 -0.75 4.18 4.14 3dwmB1 ILE 7 HB -0.05 0.07 -0.02 -0.04 1.89 1.84 3dwmB1 ILE 7 HG12 -0.07 0.03 -0.28 -0.04 1.49 1.14 3dwmB1 ILE 7 HG13 -0.14 0.03 -0.23 -0.04 1.21 0.83 3dwmB1 ILE 7 HG23 -0.04 0.02 -0.33 -0.04 0.93 0.54 3dwmB1 ILE 7 HD13 -0.05 -0.01 -0.35 -0.04 0.88 0.44 3dwmB1 PRO 8 HA -0.01 0.12 0.50 -0.51 4.44 4.54 3dwmB1 PRO 8 HB2 0.00 -0.11 0.11 -0.04 2.28 2.24 3dwmB1 PRO 8 HB3 0.00 0.19 0.21 -0.04 2.02 2.37 3dwmB1 PRO 8 HG2 -0.00 -0.13 -0.02 -0.04 2.03 1.83 3dwmB1 PRO 8 HG3 0.00 0.04 -0.17 -0.04 2.03 1.86 3dwmB1 PRO 8 HD2 -0.01 0.02 0.13 -0.04 3.68 3.77 3dwmB1 PRO 8 HD3 -0.00 0.24 0.25 -0.04 3.65 4.09 3dwmB1 THR 9 H -0.00 0.13 0.16 -0.55 8.28 8.02 3dwmB1 THR 9 HA -0.01 0.12 0.24 -0.75 4.39 3.99 3dwmB1 THR 9 HB -0.01 0.04 0.05 -0.04 4.32 4.36 3dwmB1 THR 9 HG23 -0.01 0.02 0.09 -0.04 1.22 1.28 3dwmB1 ILE 10 H 0.00 0.05 -0.09 -0.55 8.25 7.66 3dwmB1 ILE 10 HA 0.01 0.05 0.33 -0.75 4.18 3.81 3dwmB1 ILE 10 HB 0.00 -0.03 0.10 -0.04 1.89 1.92 3dwmB1 ILE 10 HG12 0.02 0.04 -0.05 -0.04 1.49 1.46 3dwmB1 ILE 10 HG13 0.01 -0.01 0.09 -0.04 1.21 1.26 3dwmB1 ILE 10 HG23 0.00 0.01 -0.07 -0.04 0.93 0.83 3dwmB1 ILE 10 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 3dwmB1 LEU 11 H 0.01 0.27 -0.34 -0.55 8.37 7.77 3dwmB1 LEU 11 HA 0.17 0.14 0.74 -0.75 4.35 4.64 3dwmB1 LEU 11 HB2 -0.00 0.08 -0.01 -0.04 1.64 1.67 3dwmB1 LEU 11 HB3 0.00 -0.05 0.09 -0.04 1.64 1.64 3dwmB1 LEU 11 HG -0.01 -0.08 -0.10 -0.04 1.64 1.41 3dwmB1 LEU 11 HD13 -0.06 0.01 -0.07 -0.04 0.93 0.76 3dwmB1 LEU 11 HD23 -0.04 0.03 -0.11 -0.04 0.89 0.72 3dwmB1 ARG 12 H 0.01 0.60 -0.17 -0.55 8.46 8.35 3dwmB1 ARG 12 HA -0.03 0.09 0.27 -0.75 4.34 3.92 3dwmB1 ARG 12 HB2 -0.01 0.15 0.03 -0.04 1.90 2.03 3dwmB1 ARG 12 HB3 -0.02 -0.20 -0.12 -0.04 1.80 1.42 3dwmB1 ARG 12 HG2 -0.04 0.20 -0.55 -0.04 1.67 1.24 3dwmB1 ARG 12 HG3 -0.02 0.01 -0.27 -0.04 1.67 1.34 3dwmB1 ARG 12 HD2 -0.01 -0.05 -0.08 -0.04 3.22 3.04 3dwmB1 ARG 12 HD3 -0.02 -0.03 -0.16 -0.04 3.22 2.97 3dwmB1 PRO 13 HA -0.05 0.02 0.57 -0.51 4.44 4.47 3dwmB1 PRO 13 HB2 -0.29 0.05 0.01 -0.04 2.28 2.01 3dwmB1 PRO 13 HB3 -0.12 -0.00 0.07 -0.04 2.02 1.93 3dwmB1 PRO 13 HG2 -0.05 0.09 0.06 -0.04 2.03 2.08 3dwmB1 PRO 13 HG3 -0.04 -0.01 0.02 -0.04 2.03 1.95 3dwmB1 PRO 13 HD2 0.06 0.12 -0.24 -0.04 3.68 3.59 3dwmB1 PRO 13 HD3 0.00 0.18 -0.09 -0.04 3.65 3.70 3dwmB1 HIS 14 H 0.09 0.44 -0.22 -0.55 8.41 8.18 3dwmB1 HIS 14 HA 0.03 0.06 0.14 -0.75 4.63 4.11 3dwmB1 HIS 14 HB2 -0.02 0.11 0.05 -0.04 3.26 3.36 3dwmB1 HIS 14 HB3 0.05 0.04 -0.05 -0.04 3.20 3.21 3dwmB1 HIS 14 HD2 -0.01 0.08 0.09 -0.04 6.97 7.08 3dwmB1 HIS 14 HE1 0.01 -0.03 -0.12 -0.04 7.75 7.57 3dwmB1 THR 15 H -0.02 0.15 -0.79 -0.55 8.28 7.07 3dwmB1 THR 15 HA -0.20 0.22 0.77 -0.75 4.39 4.43 3dwmB1 THR 15 HB -0.43 -0.06 0.11 -0.04 4.32 3.91 3dwmB1 THR 15 HG23 -0.60 -0.00 -0.18 -0.04 1.22 0.40 3dwmB1 GLY 16 H 0.01 0.52 -0.16 -0.55 8.43 8.25 3dwmB1 GLY 16 HA2 0.00 0.01 0.35 -0.51 4.01 3.87 3dwmB1 GLY 16 HA3 0.02 0.02 0.45 -0.51 4.01 3.99 3dwmB1 GLY 17 H -0.03 0.66 -0.03 -0.55 8.43 8.49 3dwmB1 GLY 17 HA2 -0.02 -0.07 0.11 -0.51 4.01 3.51 3dwmB1 GLY 17 HA3 -0.02 -0.02 0.38 -0.51 4.01 3.84 3dwmB1 GLN 18 H -0.05 0.52 -0.54 -0.55 8.47 7.85 3dwmB1 GLN 18 HA -0.03 0.01 0.74 -0.75 4.36 4.33 3dwmB1 GLN 18 HB2 -0.11 0.09 0.11 -0.04 2.15 2.20 3dwmB1 GLN 18 HB3 -0.05 0.01 0.02 -0.04 2.02 1.96 3dwmB1 GLN 18 HG2 -0.01 -0.09 0.09 -0.04 2.40 2.35 3dwmB1 GLN 18 HG3 -0.01 0.11 0.02 -0.04 2.39 2.46 3dwmB1 GLN 18 HE21 0.06 -0.07 0.08 -0.04 6.97 7.01 3dwmB1 GLN 18 HE22 0.01 0.00 0.11 -0.04 7.69 7.77 3dwmB1 LYS 19 H -0.03 0.13 0.20 -0.55 8.42 8.18 3dwmB1 LYS 19 HA -0.03 0.20 0.52 -0.75 4.32 4.25 3dwmB1 LYS 19 HB2 -0.02 -0.02 0.13 -0.04 1.87 1.91 3dwmB1 LYS 19 HB3 -0.02 0.02 0.09 -0.04 1.79 1.85 3dwmB1 LYS 19 HG2 -0.02 -0.04 0.17 -0.04 1.46 1.54 3dwmB1 LYS 19 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.35 3dwmB1 LYS 19 HD2 -0.01 0.05 0.07 -0.04 1.69 1.76 3dwmB1 LYS 19 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.66 3dwmB1 LYS 19 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 3dwmB1 LYS 19 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 3dwmB1 SER 20 H -0.04 0.16 -0.14 -0.55 8.46 7.90 3dwmB1 SER 20 HA -0.03 0.35 1.02 -0.75 4.49 5.07 3dwmB1 SER 20 HB2 -0.01 -0.05 -0.21 -0.04 3.95 3.64 3dwmB1 SER 20 HB3 -0.01 -0.03 0.00 -0.04 3.93 3.85 3dwmB1 VAL 21 H -0.02 0.67 0.35 -0.55 8.24 8.69 3dwmB1 VAL 21 HA 0.02 0.15 0.88 -0.75 4.13 4.42 3dwmB1 VAL 21 HB 0.12 0.06 0.07 -0.04 2.12 2.34 3dwmB1 VAL 21 HG13 -0.31 0.00 -0.19 -0.04 0.97 0.43 3dwmB1 VAL 21 HG23 -0.07 0.00 -0.17 -0.04 0.95 0.67 3dwmB1 SER 22 H 0.08 0.13 0.17 -0.55 8.46 8.31 3dwmB1 SER 22 HA 0.04 0.23 0.75 -0.75 4.49 4.75 3dwmB1 SER 22 HB2 0.04 -0.04 0.11 -0.04 3.95 4.02 3dwmB1 SER 22 HB3 0.06 -0.01 0.09 -0.04 3.93 4.03 3dwmB1 ALA 23 H 0.04 0.71 0.34 -0.55 8.40 8.94 3dwmB1 ALA 23 HA 0.05 0.15 0.31 -0.75 4.34 4.09 3dwmB1 ALA 23 HB3 0.05 -0.01 -0.00 -0.04 1.41 1.41 3dwmB1 SER 24 H 0.02 0.27 0.16 -0.55 8.46 8.36 3dwmB1 SER 24 HA 0.01 0.07 0.34 -0.75 4.49 4.16 3dwmB1 SER 24 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.89 3dwmB1 SER 24 HB3 0.01 0.16 0.10 -0.04 3.93 4.16 3dwmB1 GLY 25 H 0.01 0.36 0.07 -0.55 8.43 8.32 3dwmB1 GLY 25 HA2 0.00 0.05 0.25 -0.51 4.01 3.80 3dwmB1 GLY 25 HA3 0.01 0.02 0.29 -0.51 4.01 3.82 3dwmB1 ASP 26 H 0.00 0.11 0.15 -0.55 8.40 8.11 3dwmB1 ASP 26 HA 0.00 0.31 0.78 -0.75 4.63 4.97 3dwmB1 ASP 26 HB2 0.00 -0.03 0.12 -0.04 2.71 2.76 3dwmB1 ASP 26 HB3 0.00 0.03 0.15 -0.04 2.70 2.84 3dwmB1 THR 27 H 0.00 -0.07 -0.01 -0.55 8.28 7.65 3dwmB1 THR 27 HA 0.00 0.49 0.92 -0.75 4.39 5.05 3dwmB1 THR 27 HB -0.00 0.25 0.02 -0.04 4.32 4.55 3dwmB1 THR 27 HG23 -0.00 -0.00 -0.19 -0.04 1.22 0.98 3dwmB1 LEU 28 H -0.00 0.64 0.02 -0.55 8.37 8.49 3dwmB1 LEU 28 HA 0.00 0.03 0.39 -0.75 4.35 4.01 3dwmB1 LEU 28 HB2 -0.01 0.09 0.04 -0.04 1.64 1.72 3dwmB1 LEU 28 HB3 -0.02 0.01 0.13 -0.04 1.64 1.71 3dwmB1 LEU 28 HG -0.02 -0.05 -0.27 -0.04 1.64 1.26 3dwmB1 LEU 28 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 3dwmB1 LEU 28 HD23 -0.03 -0.01 -0.22 -0.04 0.89 0.59 3dwmB1 GLY 29 H -0.01 0.78 -0.01 -0.55 8.43 8.65 3dwmB1 GLY 29 HA2 -0.01 0.03 0.42 -0.51 4.01 3.95 3dwmB1 GLY 29 HA3 -0.01 0.08 0.24 -0.51 4.01 3.82 3dwmB1 ALA 30 H -0.00 0.14 -0.32 -0.55 8.40 7.68 3dwmB1 ALA 30 HA 0.00 0.06 0.29 -0.75 4.34 3.94 3dwmB1 ALA 30 HB3 0.00 -0.01 0.14 -0.04 1.41 1.50 3dwmB1 VAL 31 H 0.01 0.43 -0.28 -0.55 8.24 7.85 3dwmB1 VAL 31 HA 0.02 0.14 0.39 -0.75 4.13 3.92 3dwmB1 VAL 31 HB 0.01 0.10 0.03 -0.04 2.12 2.22 3dwmB1 VAL 31 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.68 3dwmB1 VAL 31 HG23 0.01 -0.02 -0.35 -0.04 0.95 0.55 3dwmB1 ILE 32 H 0.01 0.63 -0.11 -0.55 8.25 8.22 3dwmB1 ILE 32 HA 0.01 0.02 0.37 -0.75 4.18 3.83 3dwmB1 ILE 32 HB -0.00 0.10 0.15 -0.04 1.89 2.11 3dwmB1 ILE 32 HG12 -0.00 -0.03 -0.06 -0.04 1.49 1.36 3dwmB1 ILE 32 HG13 -0.00 0.21 0.01 -0.04 1.21 1.39 3dwmB1 ILE 32 HG23 -0.00 -0.02 -0.19 -0.04 0.93 0.67 3dwmB1 ILE 32 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.67 3dwmB1 SER 33 H 0.00 0.55 -0.08 -0.55 8.46 8.39 3dwmB1 SER 33 HA 0.00 -0.01 0.39 -0.75 4.49 4.12 3dwmB1 SER 33 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.96 3dwmB1 SER 33 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 3dwmB1 ASP 34 H 0.01 0.39 -0.39 -0.55 8.40 7.86 3dwmB1 ASP 34 HA -0.00 0.02 0.65 -0.75 4.63 4.54 3dwmB1 ASP 34 HB2 0.01 0.21 0.28 -0.04 2.71 3.17 3dwmB1 ASP 34 HB3 0.02 0.05 0.28 -0.04 2.70 3.00 3dwmB1 LEU 35 H 0.04 0.70 0.03 -0.55 8.37 8.60 3dwmB1 LEU 35 HA 0.16 0.05 0.41 -0.75 4.35 4.22 3dwmB1 LEU 35 HB2 0.07 0.09 0.07 -0.04 1.64 1.83 3dwmB1 LEU 35 HB3 0.17 -0.02 -0.06 -0.04 1.64 1.70 3dwmB1 LEU 35 HG 0.07 0.13 -0.03 -0.04 1.64 1.77 3dwmB1 LEU 35 HD13 0.03 -0.03 -0.16 -0.04 0.93 0.72 3dwmB1 LEU 35 HD23 0.13 0.00 -0.14 -0.04 0.89 0.84 3dwmB1 GLU 36 H 0.03 0.39 -0.41 -0.55 8.60 8.06 3dwmB1 GLU 36 HA 0.05 0.01 0.24 -0.75 4.29 3.83 3dwmB1 GLU 36 HB2 0.01 -0.00 0.06 -0.04 2.09 2.12 3dwmB1 GLU 36 HB3 0.01 0.22 0.12 -0.04 1.99 2.29 3dwmB1 GLU 36 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.26 3dwmB1 GLU 36 HG3 0.01 0.08 -0.19 -0.04 2.34 2.20 3dwmB1 ALA 37 H -0.01 0.44 -0.17 -0.55 8.40 8.12 3dwmB1 ALA 37 HA -0.03 -0.05 0.39 -0.75 4.34 3.90 3dwmB1 ALA 37 HB3 -0.04 0.05 0.16 -0.04 1.41 1.55 3dwmB1 ASN 38 H -0.13 0.34 -0.28 -0.55 8.53 7.91 3dwmB1 ASN 38 HA -0.26 0.08 0.59 -0.75 4.76 4.42 3dwmB1 ASN 38 HB2 -0.56 0.06 0.10 -0.04 2.88 2.43 3dwmB1 ASN 38 HB3 -1.10 -0.03 0.09 -0.04 2.79 1.71 3dwmB1 ASN 38 HD21 -0.09 -0.06 -0.01 -0.04 7.03 6.82 3dwmB1 ASN 38 HD22 -0.15 0.05 0.01 -0.04 7.74 7.62 3dwmB1 TYR 39 H -0.02 0.30 -0.42 -0.55 8.29 7.61 3dwmB1 TYR 39 HA 0.04 0.15 0.86 -0.75 4.56 4.85 3dwmB1 TYR 39 HB2 0.03 -0.02 0.08 -0.04 3.06 3.11 3dwmB1 TYR 39 HB3 0.07 0.04 -0.05 -0.04 2.98 3.00 3dwmB1 TYR 39 HD2 0.02 0.04 0.07 -0.04 7.15 7.24 3dwmB1 TYR 39 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.81 3dwmB1 SER 40 H 0.09 0.17 0.08 -0.55 8.46 8.26 3dwmB1 SER 40 HA 0.06 0.01 0.38 -0.75 4.49 4.19 3dwmB1 SER 40 HB2 0.03 0.10 0.13 -0.04 3.95 4.17 3dwmB1 SER 40 HB3 0.06 0.02 0.17 -0.04 3.93 4.14 3dwmB1 GLY 41 H 0.06 0.07 0.19 -0.55 8.43 8.21 3dwmB1 GLY 41 HA2 0.07 -0.04 0.33 -0.51 4.01 3.87 3dwmB1 GLY 41 HA3 0.25 0.23 0.54 -0.51 4.01 4.53 3dwmB1 ILE 42 H -0.01 0.56 -0.26 -0.55 8.25 8.00 3dwmB1 ILE 42 HA -0.70 0.06 0.35 -0.75 4.18 3.14 3dwmB1 ILE 42 HB 0.01 0.42 0.09 -0.04 1.89 2.37 3dwmB1 ILE 42 HG12 -0.03 0.07 -0.06 -0.04 1.49 1.43 3dwmB1 ILE 42 HG13 -0.02 -0.03 -0.11 -0.04 1.21 1.01 3dwmB1 ILE 42 HG23 0.02 -0.07 -0.17 -0.04 0.93 0.67 3dwmB1 ILE 42 HD13 -0.17 -0.03 -0.03 -0.04 0.88 0.61 3dwmB1 SER 43 H -0.05 0.06 -0.24 -0.55 8.46 7.69 3dwmB1 SER 43 HA -0.04 0.06 0.02 -0.75 4.49 3.78 3dwmB1 SER 43 HB2 -0.01 0.08 -0.02 -0.04 3.95 3.97 3dwmB1 SER 43 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.87 3dwmB1 GLU 44 H -0.02 0.11 -0.11 -0.55 8.60 8.03 3dwmB1 GLU 44 HA -0.00 0.02 0.38 -0.75 4.29 3.94 3dwmB1 ARG 45 H -0.09 0.44 -0.43 -0.55 8.46 7.83 3dwmB1 ARG 45 HA -0.06 0.05 0.27 -0.75 4.34 3.85 3dwmB1 ARG 45 HB2 -0.14 0.11 0.06 -0.04 1.90 1.88 3dwmB1 ARG 45 HB3 -0.08 -0.08 0.08 -0.04 1.80 1.68 3dwmB1 ARG 45 HG2 -0.04 -0.13 -0.06 -0.04 1.67 1.40 3dwmB1 ARG 45 HG3 -0.23 0.26 0.08 -0.04 1.67 1.74 3dwmB1 ARG 45 HD2 0.12 -0.04 -0.03 -0.04 3.22 3.22 3dwmB1 ARG 45 HD3 0.05 -0.00 -0.04 -0.04 3.22 3.19 3dwmB1 LEU 46 H -0.04 0.46 -0.33 -0.55 8.37 7.91 3dwmB1 LEU 46 HA -0.03 0.10 0.64 -0.75 4.35 4.30 3dwmB1 LEU 46 HB2 -0.02 0.09 -0.03 -0.04 1.64 1.65 3dwmB1 LEU 46 HB3 -0.01 -0.11 -0.02 -0.04 1.64 1.46 3dwmB1 LEU 46 HG -0.06 0.15 -0.15 -0.04 1.64 1.54 3dwmB1 LEU 46 HD13 -0.02 -0.03 -0.13 -0.04 0.93 0.72 3dwmB1 LEU 46 HD23 -0.04 -0.00 -0.14 -0.04 0.89 0.67 3dwmB1 MET 47 H 0.02 0.26 -0.10 -0.55 8.47 8.10 3dwmB1 MET 47 HA 0.02 0.03 0.59 -0.75 4.52 4.40 3dwmB1 MET 47 HB2 0.02 0.05 -0.08 -0.04 2.15 2.10 3dwmB1 MET 47 HB3 0.00 0.05 -0.06 -0.04 2.03 1.99 3dwmB1 MET 47 HG2 -0.00 0.20 -0.09 -0.04 2.63 2.70 3dwmB1 MET 47 HG3 -0.00 -0.06 -0.12 -0.04 2.56 2.34 3dwmB1 MET 47 HE3 -0.01 0.01 -0.28 -0.04 2.10 1.78 3dwmB1 ASP 48 H -0.01 0.80 0.19 -0.55 8.40 8.83 3dwmB1 ASP 48 HA -0.07 0.03 0.60 -0.75 4.63 4.43 3dwmB1 ASP 48 HB2 -0.11 0.19 -0.22 -0.04 2.71 2.53 3dwmB1 ASP 48 HB3 -0.06 0.23 0.11 -0.04 2.70 2.94 3dwmB1 PRO 49 HA 0.02 0.08 0.28 -0.51 4.44 4.30 3dwmB1 PRO 49 HB2 0.02 0.02 -0.04 -0.04 2.28 2.24 3dwmB1 PRO 49 HB3 0.05 0.05 0.08 -0.04 2.02 2.16 3dwmB1 PRO 49 HG2 -0.01 -0.09 0.10 -0.04 2.03 1.99 3dwmB1 PRO 49 HG3 0.07 0.05 0.08 -0.04 2.03 2.19 3dwmB1 PRO 49 HD2 -0.10 -0.05 0.26 -0.04 3.68 3.75 3dwmB1 PRO 49 HD3 0.17 0.34 0.25 -0.04 3.65 4.36 3dwmB1 SER 50 H -0.04 0.02 -0.18 -0.55 8.46 7.71 3dwmB1 SER 50 HA -0.02 0.07 0.39 -0.75 4.49 4.18 3dwmB1 SER 51 H -0.05 0.03 -0.08 -0.55 8.46 7.82 3dwmB1 SER 51 HA -0.02 0.28 0.82 -0.75 4.49 4.82 3dwmB1 SER 51 HB2 -0.03 0.06 -0.03 -0.04 3.95 3.91 3dwmB1 SER 51 HB3 -0.03 -0.02 -0.06 -0.04 3.93 3.78 3dwmB1 PRO 52 HA -0.01 0.10 0.24 -0.51 4.44 4.26 3dwmB1 PRO 52 HB2 -0.01 -0.01 0.00 -0.04 2.28 2.22 3dwmB1 PRO 52 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 3dwmB1 PRO 52 HG2 -0.01 0.00 0.09 -0.04 2.03 2.07 3dwmB1 PRO 52 HG3 -0.01 0.11 0.11 -0.04 2.03 2.20 3dwmB1 PRO 52 HD2 -0.02 0.05 0.17 -0.04 3.68 3.84 3dwmB1 PRO 52 HD3 -0.02 0.22 0.31 -0.04 3.65 4.12 3dwmB1 GLY 53 H -0.01 0.19 0.13 -0.55 8.43 8.19 3dwmB1 GLY 53 HA2 -0.02 -0.04 0.31 -0.51 4.01 3.76 3dwmB1 GLY 53 HA3 -0.02 0.13 0.43 -0.51 4.01 4.04 3dwmB1 LYS 54 H -0.03 0.33 -0.44 -0.55 8.42 7.73 3dwmB1 LYS 54 HA -0.04 0.02 0.75 -0.75 4.32 4.30 3dwmB1 LEU 55 H -0.05 0.06 0.15 -0.55 8.37 7.97 3dwmB1 LEU 55 HA -0.01 0.10 0.60 -0.75 4.35 4.29 3dwmB1 LEU 55 HB2 -0.07 -0.08 0.09 -0.04 1.64 1.54 3dwmB1 LEU 55 HB3 -0.03 0.21 0.03 -0.04 1.64 1.81 3dwmB1 LEU 55 HG -0.05 -0.11 -0.01 -0.04 1.64 1.44 3dwmB1 LEU 55 HD13 -0.07 0.01 -0.04 -0.04 0.93 0.79 3dwmB1 LEU 55 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.77 3dwmB1 HIS 56 H 0.09 0.71 0.21 -0.55 8.41 8.87 3dwmB1 HIS 56 HA -0.09 -0.01 0.23 -0.75 4.63 4.01 3dwmB1 HIS 56 HB2 -0.03 0.15 -0.57 -0.04 3.26 2.77 3dwmB1 HIS 56 HB3 -0.03 -0.04 0.00 -0.04 3.20 3.09 3dwmB1 HIS 56 HD2 -0.01 0.27 0.00 -0.04 6.97 7.19 3dwmB1 HIS 56 HE1 0.43 0.02 0.00 -0.04 7.75 8.15 3dwmB1 ARG 57 H -0.75 0.11 0.17 -0.55 8.46 7.43 3dwmB1 ARG 57 HA -0.29 0.12 0.33 -0.75 4.34 3.75 3dwmB1 ARG 57 HB2 -0.85 -0.04 0.18 -0.04 1.90 1.14 3dwmB1 ARG 57 HB3 -1.14 0.03 0.01 -0.04 1.80 0.65 3dwmB1 ARG 57 HG2 -0.28 0.02 0.08 -0.04 1.67 1.44 3dwmB1 ARG 57 HG3 -0.30 0.02 0.08 -0.04 1.67 1.43 3dwmB1 ARG 57 HD2 -0.19 0.00 0.03 -0.04 3.22 3.02 3dwmB1 ARG 57 HD3 -0.33 -0.02 0.05 -0.04 3.22 2.88 3dwmB1 PHE 58 H 0.39 0.05 -0.31 -0.55 8.34 7.93 3dwmB1 PHE 58 HA 0.07 0.22 0.80 -0.75 4.62 4.96 3dwmB1 PHE 58 HB2 0.16 0.02 0.07 -0.04 3.15 3.36 3dwmB1 PHE 58 HB3 0.07 0.05 0.20 -0.04 3.06 3.34 3dwmB1 PHE 58 HD2 0.19 0.05 -0.06 -0.04 7.28 7.42 3dwmB1 PHE 58 HE2 0.03 0.01 -0.03 -0.04 7.38 7.35 3dwmB1 PHE 58 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 3dwmB1 VAL 59 H 0.14 0.51 -0.31 -0.55 8.24 8.04 3dwmB1 VAL 59 HA 0.07 0.13 1.01 -0.75 4.13 4.59 3dwmB1 VAL 59 HB 0.05 0.02 0.07 -0.04 2.12 2.21 3dwmB1 VAL 59 HG13 0.01 0.01 -0.07 -0.04 0.97 0.87 3dwmB1 VAL 59 HG23 -0.04 -0.00 -0.09 -0.04 0.95 0.78 3dwmB1 ASN 60 H 0.06 0.85 0.28 -0.55 8.53 9.17 3dwmB1 ASN 60 HA -0.03 0.09 0.87 -0.75 4.76 4.94 3dwmB1 ASN 60 HB2 0.13 0.14 0.05 -0.04 2.88 3.15 3dwmB1 ASN 60 HB3 0.16 -0.06 -0.03 -0.04 2.79 2.81 3dwmB1 ASN 60 HD21 0.09 -0.03 -0.03 -0.04 7.03 7.02 3dwmB1 ASN 60 HD22 0.12 0.10 -0.15 -0.04 7.74 7.77 3dwmB1 ILE 61 H -0.13 0.15 0.16 -0.55 8.25 7.88 3dwmB1 ILE 61 HA 0.06 0.45 0.80 -0.75 4.18 4.73 3dwmB1 ILE 61 HB -0.06 -0.12 0.07 -0.04 1.89 1.74 3dwmB1 ILE 61 HG12 0.00 0.24 -0.15 -0.04 1.49 1.55 3dwmB1 ILE 61 HG13 -0.03 -0.03 -0.38 -0.04 1.21 0.73 3dwmB1 ILE 61 HG23 0.00 0.00 -0.21 -0.04 0.93 0.68 3dwmB1 ILE 61 HD13 -0.01 -0.00 -0.12 -0.04 0.88 0.70 3dwmB1 TYR 62 H 0.23 0.59 0.26 -0.55 8.29 8.82 3dwmB1 TYR 62 HA -0.00 0.24 0.88 -0.75 4.56 4.92 3dwmB1 TYR 62 HB2 0.00 0.00 0.04 -0.04 3.06 3.07 3dwmB1 TYR 62 HB3 0.01 -0.11 -0.22 -0.04 2.98 2.62 3dwmB1 TYR 62 HD2 0.01 0.02 -0.50 -0.04 7.15 6.64 3dwmB1 TYR 62 HE2 0.03 0.04 -0.12 -0.04 6.85 6.76 3dwmB1 VAL 63 H 0.04 0.50 0.22 -0.55 8.24 8.45 3dwmB1 VAL 63 HA 0.05 0.27 0.97 -0.75 4.13 4.66 3dwmB1 VAL 63 HB 0.02 -0.02 0.16 -0.04 2.12 2.24 3dwmB1 VAL 63 HG13 0.03 0.04 -0.02 -0.04 0.97 0.98 3dwmB1 VAL 63 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 3dwmB1 ASN 64 H 0.06 0.68 0.16 -0.55 8.53 8.88 3dwmB1 ASN 64 HA 0.04 0.02 0.31 -0.75 4.76 4.39 3dwmB1 ASN 64 HB2 0.04 0.03 -0.37 -0.04 2.88 2.55 3dwmB1 ASN 64 HB3 0.04 0.04 0.27 -0.04 2.79 3.10 3dwmB1 ASN 64 HD21 0.02 0.05 0.11 -0.04 7.03 7.17 3dwmB1 ASN 64 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 3dwmB1 ASP 65 H 0.11 0.05 -0.27 -0.55 8.40 7.74 3dwmB1 ASP 65 HA 0.06 -0.05 0.26 -0.75 4.63 4.14 3dwmB1 ASP 65 HB2 0.01 -0.06 0.11 -0.04 2.71 2.73 3dwmB1 ASP 65 HB3 0.02 -0.07 -0.25 -0.04 2.70 2.36 3dwmB1 GLU 66 H 0.15 0.75 -0.35 -0.55 8.60 8.61 3dwmB1 GLU 66 HA 0.16 0.11 0.89 -0.75 4.29 4.70 3dwmB1 ASP 67 H 0.09 0.21 0.12 -0.55 8.40 8.27 3dwmB1 ASP 67 HA -0.80 0.13 0.67 -0.75 4.63 3.89 3dwmB1 ASP 67 HB2 -0.24 0.09 0.10 -0.04 2.71 2.62 3dwmB1 ASP 67 HB3 0.02 0.00 0.16 -0.04 2.70 2.84 3dwmB1 VAL 68 H -0.31 0.60 0.42 -0.55 8.24 8.40 3dwmB1 VAL 68 HA -0.09 0.09 0.31 -0.75 4.13 3.69 3dwmB1 VAL 68 HB -0.08 0.04 0.10 -0.04 2.12 2.14 3dwmB1 VAL 68 HG13 -0.07 0.07 -0.05 -0.04 0.97 0.87 3dwmB1 VAL 68 HG23 -0.14 0.04 0.04 -0.04 0.95 0.85 3dwmB1 ARG 69 H -0.37 0.16 -0.09 -0.55 8.46 7.62 3dwmB1 ARG 69 HA -0.26 0.02 0.50 -0.75 4.34 3.84 3dwmB1 ARG 69 HB2 -0.68 -0.01 0.07 -0.04 1.90 1.24 3dwmB1 ARG 69 HB3 -0.63 0.07 0.08 -0.04 1.80 1.28 3dwmB1 ARG 69 HG2 -0.22 0.03 0.09 -0.04 1.67 1.53 3dwmB1 ARG 69 HG3 -0.23 -0.08 0.09 -0.04 1.67 1.41 3dwmB1 ARG 69 HD2 -0.24 -0.03 0.07 -0.04 3.22 2.97 3dwmB1 ARG 69 HD3 -0.24 0.02 0.04 -0.04 3.22 3.00 3dwmB1 PHE 70 H -0.26 0.48 -0.53 -0.55 8.34 7.48 3dwmB1 PHE 70 HA -0.03 0.23 1.03 -0.75 4.62 5.09 3dwmB1 PHE 70 HB2 -0.03 0.08 0.09 -0.04 3.15 3.25 3dwmB1 PHE 70 HB3 -0.02 -0.00 0.16 -0.04 3.06 3.16 3dwmB1 PHE 70 HD2 -0.03 0.03 0.02 -0.04 7.28 7.27 3dwmB1 PHE 70 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.31 3dwmB1 PHE 70 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 3dwmB1 SER 71 H -0.02 0.37 0.05 -0.55 8.46 8.31 3dwmB1 SER 71 HA 0.04 0.24 0.91 -0.75 4.49 4.93 3dwmB1 SER 71 HB2 0.02 -0.01 0.17 -0.04 3.95 4.09 3dwmB1 SER 71 HB3 0.04 0.03 -0.07 -0.04 3.93 3.89 3dwmB1 GLY 72 H -0.02 0.16 -0.06 -0.55 8.43 7.97 3dwmB1 GLY 72 HA2 -0.01 0.05 0.24 -0.51 4.01 3.78 3dwmB1 GLY 72 HA3 -0.01 0.19 0.78 -0.51 4.01 4.47 3dwmB1 GLY 73 H -0.07 0.48 0.07 -0.55 8.43 8.37 3dwmB1 GLY 73 HA2 -0.08 -0.01 0.17 -0.51 4.01 3.58 3dwmB1 GLY 73 HA3 -0.06 0.05 0.43 -0.51 4.01 3.92 3dwmB1 LEU 74 H -0.03 0.26 0.27 -0.55 8.37 8.32 3dwmB1 LEU 74 HA -0.02 0.04 0.29 -0.75 4.35 3.91 3dwmB1 LEU 74 HB2 -0.02 0.12 0.13 -0.04 1.64 1.83 3dwmB1 LEU 74 HB3 -0.01 -0.14 0.08 -0.04 1.64 1.53 3dwmB1 LEU 74 HG -0.02 0.31 0.06 -0.04 1.64 1.95 3dwmB1 LEU 74 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.81 3dwmB1 LEU 74 HD23 -0.03 -0.03 -0.16 -0.04 0.89 0.63 3dwmB1 ALA 75 H -0.02 0.48 -0.12 -0.55 8.40 8.20 3dwmB1 ALA 75 HA -0.01 0.01 0.54 -0.75 4.34 4.13 3dwmB1 ALA 75 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 3dwmB1 THR 76 H -0.02 0.22 -0.75 -0.55 8.28 7.19 3dwmB1 THR 76 HA -0.00 0.13 0.34 -0.75 4.39 4.10 3dwmB1 THR 76 HB -0.02 0.00 0.04 -0.04 4.32 4.30 3dwmB1 THR 76 HG23 -0.00 0.01 -0.13 -0.04 1.22 1.06 3dwmB1 ALA 77 H 0.00 0.06 0.22 -0.55 8.40 8.14 3dwmB1 ALA 77 HA 0.00 0.21 0.61 -0.75 4.34 4.41 3dwmB1 ALA 77 HB3 0.01 -0.02 0.13 -0.04 1.41 1.48 3dwmB1 ILE 78 H 0.01 0.54 0.30 -0.55 8.25 8.55 3dwmB1 ILE 78 HA 0.01 0.07 0.89 -0.75 4.18 4.41 3dwmB1 ILE 78 HB 0.01 0.04 -0.39 -0.04 1.89 1.50 3dwmB1 ILE 78 HG12 0.01 0.21 -0.86 -0.04 1.49 0.81 3dwmB1 ILE 78 HG13 0.00 -0.23 -0.69 -0.04 1.21 0.25 3dwmB1 ILE 78 HG23 0.01 -0.03 -0.27 -0.04 0.93 0.60 3dwmB1 ILE 78 HD13 0.01 -0.03 -0.28 -0.04 0.88 0.54 3dwmB1 ALA 79 H 0.01 0.11 0.12 -0.55 8.40 8.10 3dwmB1 ALA 79 HA 0.01 0.14 0.70 -0.75 4.34 4.44 3dwmB1 ALA 79 HB3 0.01 0.00 0.03 -0.04 1.41 1.41 3dwmB1 ASP 80 H 0.01 0.08 0.15 -0.55 8.40 8.09 3dwmB1 ASP 80 HA 0.01 0.14 0.42 -0.75 4.63 4.45 3dwmB1 ASP 80 HB2 0.01 -0.03 0.14 -0.04 2.71 2.78 3dwmB1 ASP 80 HB3 0.01 -0.05 0.11 -0.04 2.70 2.73 3dwmB1 GLY 81 H 0.01 0.53 0.29 -0.55 8.43 8.71 3dwmB1 GLY 81 HA2 0.01 0.05 0.45 -0.51 4.01 4.01 3dwmB1 GLY 81 HA3 0.01 -0.02 0.46 -0.51 4.01 3.95 3dwmB1 ASP 82 H 0.01 0.41 -0.52 -0.55 8.40 7.75 3dwmB1 ASP 82 HA 0.02 0.03 0.60 -0.75 4.63 4.52 3dwmB1 ASP 82 HB2 0.02 0.16 0.06 -0.04 2.71 2.91 3dwmB1 ASP 82 HB3 0.02 0.01 0.02 -0.04 2.70 2.70 3dwmB1 SER 83 H 0.02 0.08 0.23 -0.55 8.46 8.24 3dwmB1 SER 83 HA 0.02 0.24 0.90 -0.75 4.49 4.90 3dwmB1 SER 83 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 3dwmB1 SER 83 HB3 0.01 0.07 0.00 -0.04 3.93 3.98 3dwmB1 VAL 84 H 0.02 0.65 0.38 -0.55 8.24 8.74 3dwmB1 VAL 84 HA 0.05 0.27 1.12 -0.75 4.13 4.81 3dwmB1 VAL 84 HB 0.02 0.01 0.03 -0.04 2.12 2.14 3dwmB1 VAL 84 HG13 0.02 0.00 -0.13 -0.04 0.97 0.83 3dwmB1 VAL 84 HG23 0.02 -0.01 -0.24 -0.04 0.95 0.68 3dwmB1 THR 85 H 0.08 0.50 0.27 -0.55 8.28 8.59 3dwmB1 THR 85 HA 0.03 0.27 1.13 -0.75 4.39 5.06 3dwmB1 THR 85 HB 0.08 -0.11 0.05 -0.04 4.32 4.31 3dwmB1 THR 85 HG23 -0.00 0.03 -0.07 -0.04 1.22 1.13 3dwmB1 ILE 86 H 0.02 0.58 0.23 -0.55 8.25 8.53 3dwmB1 ILE 86 HA 0.05 0.27 1.04 -0.75 4.18 4.78 3dwmB1 ILE 86 HB 0.00 0.05 0.21 -0.04 1.89 2.11 3dwmB1 ILE 86 HG12 0.00 -0.01 -0.05 -0.04 1.49 1.39 3dwmB1 ILE 86 HG13 0.02 -0.15 -0.19 -0.04 1.21 0.85 3dwmB1 ILE 86 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 3dwmB1 ILE 86 HD13 -0.01 0.02 -0.10 -0.04 0.88 0.75 3dwmB1 LEU 87 H 0.06 0.65 0.30 -0.55 8.37 8.84 3dwmB1 LEU 87 HA 0.03 0.16 0.87 -0.75 4.35 4.66 3dwmB1 LEU 87 HB2 0.09 -0.09 -0.09 -0.04 1.64 1.52 3dwmB1 LEU 87 HB3 0.05 0.15 -0.11 -0.04 1.64 1.69 3dwmB1 LEU 87 HG 0.02 0.04 -0.47 -0.04 1.64 1.20 3dwmB1 LEU 87 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.74 3dwmB1 LEU 87 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 3dwmB1 PRO 88 HA 0.05 0.16 0.63 -0.51 4.44 4.77 3dwmB1 PRO 88 HB2 0.02 0.03 0.02 -0.04 2.28 2.32 3dwmB1 PRO 88 HB3 0.02 0.06 0.15 -0.04 2.02 2.21 3dwmB1 PRO 88 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 3dwmB1 PRO 88 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 3dwmB1 PRO 88 HD2 0.02 0.09 0.21 -0.04 3.68 3.95 3dwmB1 PRO 88 HD3 0.01 0.10 0.21 -0.04 3.65 3.93 3dwmB1 ALA 89 H 0.12 0.77 0.21 -0.55 8.40 8.96 3dwmB1 ALA 89 HA 0.09 0.04 0.62 -0.75 4.34 4.33 3dwmB1 ALA 89 HB3 0.16 -0.01 -0.03 -0.04 1.41 1.49 3dwmB1 VAL 90 H 0.06 0.16 0.03 -0.55 8.24 7.95 3dwmB1 VAL 90 HA 0.02 0.25 0.51 -0.75 4.13 4.15