============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 23 0.900 37.283 5.928 6.563 -99.200 -91.000 PHE 44 1.000 38.844 4.713 -10.818 -99.200 -91.000 TYR 48 0.840 33.031 -2.259 -4.191 -99.200 -91.000 PHE 49 1.000 38.760 -4.802 2.057 -99.200 -91.000 PHE 64 1.000 30.529 0.971 -1.014 -99.200 -91.000 PHE 66 1.000 37.620 1.388 -5.073 -99.200 -91.000 HIS 68 0.900 39.757 12.117 -3.599 -99.200 -91.000 HIS 71 0.900 34.433 15.476 -7.356 -99.200 -91.000 TYR 77 0.840 43.954 11.309 -16.549 -99.200 -91.000 HIS 78 0.900 38.646 11.832 -23.157 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m92B1 ASN 2 HA -0.00 -0.04 0.21 -0.75 4.76 4.18 3m92B1 ASN 2 HB2 -0.00 -0.01 0.06 -0.04 2.88 2.88 3m92B1 ASN 2 HB3 -0.00 -0.06 0.05 -0.04 2.79 2.74 3m92B1 ASN 2 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.97 3m92B1 ASN 2 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 3m92B1 LYS 3 H -0.00 0.16 0.13 -0.55 8.42 8.15 3m92B1 LYS 3 HA -0.00 0.17 0.86 -0.75 4.32 4.59 3m92B1 LYS 3 HB2 -0.00 0.10 0.04 -0.04 1.87 1.97 3m92B1 LYS 3 HB3 -0.00 -0.15 0.17 -0.04 1.79 1.76 3m92B1 LYS 3 HG2 -0.00 0.09 -0.25 -0.04 1.46 1.26 3m92B1 LYS 3 HG3 -0.00 -0.01 -0.10 -0.04 1.46 1.31 3m92B1 LYS 3 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 3m92B1 LYS 3 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.60 3m92B1 LYS 3 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.94 3m92B1 LYS 3 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 3m92B1 GLU 4 H -0.00 -0.04 0.19 -0.55 8.60 8.20 3m92B1 GLU 4 HA -0.00 0.22 0.74 -0.75 4.29 4.49 3m92B1 GLU 4 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.14 3m92B1 GLU 4 HB3 -0.00 0.08 -0.04 -0.04 1.99 1.99 3m92B1 GLU 4 HG2 -0.00 0.03 -0.08 -0.04 2.34 2.24 3m92B1 GLU 4 HG3 -0.00 -0.05 -0.02 -0.04 2.34 2.23 3m92B1 THR 5 H -0.00 -0.10 0.15 -0.55 8.28 7.78 3m92B1 THR 5 HA -0.00 0.17 0.83 -0.75 4.39 4.63 3m92B1 THR 5 HB -0.00 0.13 0.03 -0.04 4.32 4.44 3m92B1 THR 5 HG23 -0.00 -0.00 0.01 -0.04 1.22 1.19 3m92B1 GLN 6 H -0.00 0.11 0.11 -0.55 8.47 8.13 3m92B1 GLN 6 HA -0.00 0.17 0.67 -0.75 4.36 4.45 3m92B1 GLN 6 HB2 -0.00 -0.00 0.06 -0.04 2.15 2.17 3m92B1 GLN 6 HB3 -0.00 -0.06 0.06 -0.04 2.02 1.98 3m92B1 GLN 6 HG2 -0.00 0.30 -0.15 -0.04 2.40 2.51 3m92B1 GLN 6 HG3 -0.00 -0.01 0.05 -0.04 2.39 2.39 3m92B1 GLN 6 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.86 3m92B1 GLN 6 HE22 -0.00 0.11 0.01 -0.04 7.69 7.77 3m92B1 PRO 7 HA -0.00 0.07 0.59 -0.51 4.44 4.59 3m92B1 PRO 7 HB2 -0.00 -0.01 -0.05 -0.04 2.28 2.17 3m92B1 PRO 7 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 3m92B1 PRO 7 HG2 -0.00 -0.00 0.08 -0.04 2.03 2.06 3m92B1 PRO 7 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 3m92B1 PRO 7 HD2 -0.00 0.07 0.23 -0.04 3.68 3.93 3m92B1 PRO 7 HD3 -0.00 0.21 0.16 -0.04 3.65 3.97 3m92B1 ILE 8 H -0.00 0.27 0.19 -0.55 8.25 8.16 3m92B1 ILE 8 HA -0.00 0.09 0.58 -0.75 4.18 4.09 3m92B1 ILE 8 HB -0.00 0.13 -0.24 -0.04 1.89 1.73 3m92B1 ILE 8 HG12 -0.00 0.03 -0.01 -0.04 1.49 1.47 3m92B1 ILE 8 HG13 -0.00 -0.01 0.08 -0.04 1.21 1.24 3m92B1 ILE 8 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.79 3m92B1 ILE 8 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.71 3m92B1 ASP 9 H -0.00 0.12 0.12 -0.55 8.40 8.09 3m92B1 ASP 9 HA -0.00 0.30 0.94 -0.75 4.63 5.10 3m92B1 ASP 9 HB2 -0.00 -0.08 0.20 -0.04 2.71 2.79 3m92B1 ASP 9 HB3 -0.00 0.14 0.10 -0.04 2.70 2.89 3m92B1 ARG 10 H -0.00 0.21 0.17 -0.55 8.46 8.28 3m92B1 ARG 10 HA -0.00 0.00 0.34 -0.75 4.34 3.92 3m92B1 ARG 10 HB2 -0.00 0.00 0.19 -0.04 1.90 2.04 3m92B1 ARG 10 HB3 -0.00 0.00 0.09 -0.04 1.80 1.84 3m92B1 ARG 10 HG2 -0.00 -0.00 0.01 -0.04 1.67 1.63 3m92B1 ARG 10 HG3 -0.00 0.04 0.06 -0.04 1.67 1.72 3m92B1 ARG 10 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.20 3m92B1 ARG 10 HD3 -0.00 0.00 0.01 -0.04 3.22 3.18 3m92B1 GLU 11 H -0.00 0.12 -0.07 -0.55 8.60 8.10 3m92B1 GLU 11 HA -0.00 0.12 0.38 -0.75 4.29 4.03 3m92B1 GLU 11 HB2 -0.00 0.04 0.11 -0.04 2.09 2.19 3m92B1 GLU 11 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.99 3m92B1 GLU 11 HG2 -0.00 0.02 -0.20 -0.04 2.34 2.12 3m92B1 GLU 11 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34 3m92B1 THR 12 H -0.00 0.04 -0.18 -0.55 8.28 7.59 3m92B1 THR 12 HA -0.00 0.10 0.44 -0.75 4.39 4.17 3m92B1 THR 12 HB -0.00 0.03 0.07 -0.04 4.32 4.38 3m92B1 THR 12 HG23 -0.00 0.02 -0.00 -0.04 1.22 1.20 3m92B1 LEU 13 H -0.00 0.52 -0.18 -0.55 8.37 8.16 3m92B1 LEU 13 HA -0.00 0.05 0.42 -0.75 4.35 4.05 3m92B1 LEU 13 HB2 -0.00 0.04 -0.00 -0.04 1.64 1.63 3m92B1 LEU 13 HB3 -0.01 0.02 0.12 -0.04 1.64 1.72 3m92B1 LEU 13 HG -0.01 -0.01 -0.18 -0.04 1.64 1.40 3m92B1 LEU 13 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 3m92B1 LEU 13 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 3m92B1 LEU 14 H -0.01 0.65 -0.02 -0.55 8.37 8.45 3m92B1 LEU 14 HA -0.01 0.01 0.49 -0.75 4.35 4.09 3m92B1 LEU 14 HB2 -0.01 0.09 0.16 -0.04 1.64 1.85 3m92B1 LEU 14 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 3m92B1 LEU 14 HG -0.01 0.04 0.08 -0.04 1.64 1.71 3m92B1 LEU 14 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.84 3m92B1 LEU 14 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 3m92B1 LYS 15 H -0.01 0.49 -0.14 -0.55 8.42 8.21 3m92B1 LYS 15 HA -0.01 0.01 0.46 -0.75 4.32 4.03 3m92B1 LYS 15 HB2 -0.00 0.08 0.22 -0.04 1.87 2.13 3m92B1 LYS 15 HB3 -0.00 -0.01 -0.02 -0.04 1.79 1.71 3m92B1 LYS 15 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.45 3m92B1 LYS 15 HG3 -0.00 0.03 0.05 -0.04 1.46 1.50 3m92B1 LYS 15 HD2 -0.00 0.00 0.00 -0.04 1.69 1.65 3m92B1 LYS 15 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.63 3m92B1 LYS 15 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.88 3m92B1 LYS 15 HE3 -0.00 0.03 -0.19 -0.04 2.99 2.79 3m92B1 GLU 16 H -0.00 0.55 -0.10 -0.55 8.60 8.50 3m92B1 GLU 16 HA -0.00 0.01 0.49 -0.75 4.29 4.03 3m92B1 GLU 16 HB2 -0.00 0.15 0.20 -0.04 2.09 2.40 3m92B1 GLU 16 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.90 3m92B1 GLU 16 HG2 -0.00 -0.01 0.07 -0.04 2.34 2.36 3m92B1 GLU 16 HG3 -0.00 -0.03 0.01 -0.04 2.34 2.28 3m92B1 ALA 17 H -0.01 0.58 -0.06 -0.55 8.40 8.36 3m92B1 ALA 17 HA -0.02 0.01 0.49 -0.75 4.34 4.06 3m92B1 ALA 17 HB3 -0.02 0.02 0.13 -0.04 1.41 1.49 3m92B1 ASN 18 H -0.01 0.66 -0.08 -0.55 8.53 8.56 3m92B1 ASN 18 HA -0.02 -0.00 0.44 -0.75 4.76 4.43 3m92B1 ASN 18 HB2 -0.01 0.13 0.19 -0.04 2.88 3.14 3m92B1 ASN 18 HB3 -0.01 -0.04 0.07 -0.04 2.79 2.77 3m92B1 ASN 18 HD21 -0.01 -0.06 0.00 -0.04 7.03 6.93 3m92B1 ASN 18 HD22 -0.01 0.03 -0.06 -0.04 7.74 7.66 3m92B1 LYS 19 H -0.00 0.52 -0.18 -0.55 8.42 8.20 3m92B1 LYS 19 HA 0.00 0.00 0.56 -0.75 4.32 4.13 3m92B1 LYS 19 HB2 0.00 0.14 0.21 -0.04 1.87 2.18 3m92B1 LYS 19 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.69 3m92B1 LYS 19 HG2 0.00 -0.04 0.06 -0.04 1.46 1.43 3m92B1 LYS 19 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 3m92B1 LYS 19 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.61 3m92B1 LYS 19 HD3 -0.00 0.03 -0.05 -0.04 1.68 1.62 3m92B1 LYS 19 HE2 0.00 0.05 0.02 -0.04 2.99 3.02 3m92B1 LYS 19 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 3m92B1 ILE 20 H -0.00 0.50 -0.13 -0.55 8.25 8.06 3m92B1 ILE 20 HA 0.06 -0.00 0.57 -0.75 4.18 4.05 3m92B1 ILE 20 HB -0.04 0.15 0.21 -0.04 1.89 2.17 3m92B1 ILE 20 HG12 0.03 -0.06 0.05 -0.04 1.49 1.47 3m92B1 ILE 20 HG13 0.01 0.16 0.12 -0.04 1.21 1.45 3m92B1 ILE 20 HG23 -0.07 -0.02 -0.04 -0.04 0.93 0.76 3m92B1 ILE 20 HD13 -0.00 -0.02 0.00 -0.04 0.88 0.82 3m92B1 ILE 21 H -0.03 0.46 -0.17 -0.55 8.25 7.96 3m92B1 ILE 21 HA -0.08 0.01 0.32 -0.75 4.18 3.68 3m92B1 ILE 21 HB -0.02 0.13 0.21 -0.04 1.89 2.16 3m92B1 ILE 21 HG12 -0.07 -0.02 0.02 -0.04 1.49 1.37 3m92B1 ILE 21 HG13 -0.07 0.07 0.04 -0.04 1.21 1.21 3m92B1 ILE 21 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 3m92B1 ILE 21 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.73 3m92B1 ARG 22 H 0.00 0.59 -0.01 -0.55 8.46 8.48 3m92B1 ARG 22 HA 0.01 0.00 0.40 -0.75 4.34 4.00 3m92B1 ARG 22 HB2 0.01 0.06 0.17 -0.04 1.90 2.10 3m92B1 ARG 22 HB3 0.00 -0.04 0.08 -0.04 1.80 1.80 3m92B1 ARG 22 HG2 -0.00 0.23 0.16 -0.04 1.67 2.02 3m92B1 ARG 22 HG3 -0.00 -0.04 0.02 -0.04 1.67 1.61 3m92B1 ARG 22 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 3m92B1 ARG 22 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.20 3m92B1 GLU 23 H 0.04 0.58 -0.19 -0.55 8.60 8.48 3m92B1 GLU 23 HA 0.01 -0.02 0.45 -0.75 4.29 3.97 3m92B1 GLU 23 HB2 0.09 0.18 0.24 -0.04 2.09 2.55 3m92B1 GLU 23 HB3 0.05 -0.06 -0.05 -0.04 1.99 1.88 3m92B1 GLU 23 HG2 -0.00 -0.07 0.04 -0.04 2.34 2.26 3m92B1 GLU 23 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 3m92B1 HIS 24 H 0.23 0.65 -0.04 -0.55 8.41 8.71 3m92B1 HIS 24 HA -0.01 -0.03 0.58 -0.75 4.63 4.41 3m92B1 HIS 24 HB2 -0.01 0.13 0.20 -0.04 3.26 3.54 3m92B1 HIS 24 HB3 -0.01 -0.02 0.01 -0.04 3.20 3.13 3m92B1 HIS 24 HD2 0.00 0.04 0.04 -0.04 6.97 7.00 3m92B1 HIS 24 HE1 0.02 -0.04 -0.06 -0.04 7.75 7.63 3m92B1 GLU 25 H 0.08 0.62 -0.09 -0.55 8.60 8.66 3m92B1 GLU 25 HA 0.03 0.01 0.42 -0.75 4.29 3.99 3m92B1 GLU 25 HB2 0.02 0.00 0.11 -0.04 2.09 2.18 3m92B1 GLU 25 HB3 0.01 0.13 0.20 -0.04 1.99 2.30 3m92B1 GLU 25 HG2 0.00 0.00 -0.18 -0.04 2.34 2.12 3m92B1 GLU 25 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 3m92B1 ASP 26 H 0.00 0.54 -0.08 -0.55 8.40 8.31 3m92B1 ASP 26 HA -0.02 0.01 0.42 -0.75 4.63 4.28 3m92B1 ASP 26 HB2 -0.02 0.03 0.14 -0.04 2.71 2.83 3m92B1 ASP 26 HB3 -0.04 0.08 0.17 -0.04 2.70 2.86 3m92B1 THR 27 H -0.06 0.53 -0.09 -0.55 8.28 8.11 3m92B1 THR 27 HA -0.17 -0.02 0.36 -0.75 4.39 3.81 3m92B1 THR 27 HB -0.13 0.07 0.16 -0.04 4.32 4.38 3m92B1 THR 27 HG23 -0.17 0.02 -0.06 -0.04 1.22 0.96 3m92B1 LEU 28 H -0.02 0.58 -0.22 -0.55 8.37 8.16 3m92B1 LEU 28 HA 0.01 -0.02 0.25 -0.75 4.35 3.83 3m92B1 LEU 28 HB2 0.01 0.17 0.15 -0.04 1.64 1.92 3m92B1 LEU 28 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.56 3m92B1 LEU 28 HG 0.01 0.02 0.03 -0.04 1.64 1.65 3m92B1 LEU 28 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.83 3m92B1 LEU 28 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 3m92B1 ALA 29 H -0.01 0.35 -0.34 -0.55 8.40 7.85 3m92B1 ALA 29 HA 0.01 -0.01 0.45 -0.75 4.34 4.04 3m92B1 ALA 29 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 3m92B1 GLY 30 H 0.00 0.56 -0.27 -0.55 8.43 8.18 3m92B1 GLY 30 HA2 0.08 0.05 0.51 -0.51 4.01 4.13 3m92B1 GLY 30 HA3 0.10 -0.08 0.30 -0.51 4.01 3.83 3m92B1 ILE 31 H 0.07 0.54 -0.24 -0.55 8.25 8.07 3m92B1 ILE 31 HA 0.08 0.05 0.53 -0.75 4.18 4.09 3m92B1 ILE 31 HB 0.05 0.09 0.11 -0.04 1.89 2.09 3m92B1 ILE 31 HG12 0.09 0.00 -0.14 -0.04 1.49 1.41 3m92B1 ILE 31 HG13 0.12 0.11 -0.22 -0.04 1.21 1.18 3m92B1 ILE 31 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.70 3m92B1 ILE 31 HD13 -0.05 -0.02 -0.24 -0.04 0.88 0.52 3m92B1 GLU 32 H 0.06 0.22 0.20 -0.55 8.60 8.54 3m92B1 GLU 32 HA 0.06 0.12 0.64 -0.75 4.29 4.35 3m92B1 GLU 32 HB2 0.03 0.08 -0.22 -0.04 2.09 1.94 3m92B1 GLU 32 HB3 0.01 -0.10 -0.03 -0.04 1.99 1.83 3m92B1 GLU 32 HG2 0.00 0.10 -0.01 -0.04 2.34 2.39 3m92B1 GLU 32 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 3m92B1 ALA 33 H 0.00 0.17 0.11 -0.55 8.40 8.14 3m92B1 ALA 33 HA -0.20 0.15 0.80 -0.75 4.34 4.34 3m92B1 ALA 33 HB3 -0.21 0.01 0.13 -0.04 1.41 1.29 3m92B1 THR 34 H -0.07 0.46 0.48 -0.55 8.28 8.60 3m92B1 THR 34 HA -0.03 0.23 1.00 -0.75 4.39 4.83 3m92B1 THR 34 HB -0.03 -0.02 0.11 -0.04 4.32 4.34 3m92B1 THR 34 HG23 -0.03 0.02 -0.14 -0.04 1.22 1.03 3m92B1 GLY 35 H -0.07 0.40 0.31 -0.55 8.43 8.53 3m92B1 GLY 35 HA2 -0.05 0.17 0.58 -0.51 4.01 4.20 3m92B1 GLY 35 HA3 -0.06 -0.00 0.35 -0.51 4.01 3.79 3m92B1 VAL 36 H -0.10 0.29 0.16 -0.55 8.24 8.04 3m92B1 VAL 36 HA -0.32 0.32 0.63 -0.75 4.13 4.01 3m92B1 VAL 36 HB -0.39 0.04 -0.04 -0.04 2.12 1.69 3m92B1 VAL 36 HG13 -0.14 -0.02 -0.09 -0.04 0.97 0.69 3m92B1 VAL 36 HG23 -0.85 0.00 -0.14 -0.04 0.95 -0.08 3m92B1 THR 37 H -0.22 0.60 0.32 -0.55 8.28 8.43 3m92B1 THR 37 HA -0.10 0.17 0.57 -0.75 4.39 4.28 3m92B1 THR 37 HB -0.05 -0.02 0.13 -0.04 4.32 4.34 3m92B1 THR 37 HG23 -0.05 0.00 -0.14 -0.04 1.22 0.98 3m92B1 GLN 38 H -0.06 0.23 0.12 -0.55 8.47 8.22 3m92B1 GLN 38 HA -0.06 0.29 0.82 -0.75 4.36 4.65 3m92B1 GLN 38 HB2 -0.04 -0.02 -0.10 -0.04 2.15 1.95 3m92B1 GLN 38 HB3 -0.02 0.01 0.08 -0.04 2.02 2.06 3m92B1 GLN 38 HG2 -0.00 -0.16 -0.35 -0.04 2.40 1.84 3m92B1 GLN 38 HG3 -0.01 0.05 -0.47 -0.04 2.39 1.92 3m92B1 GLN 38 HE21 0.07 0.07 -0.00 -0.04 6.97 7.06 3m92B1 GLN 38 HE22 0.02 -0.07 -0.06 -0.04 7.69 7.54 3m92B1 ARG 39 H -0.02 0.83 0.12 -0.55 8.46 8.85 3m92B1 ARG 39 HA -0.01 0.10 0.84 -0.75 4.34 4.52 3m92B1 ASN 40 H -0.00 0.18 0.14 -0.55 8.53 8.31 3m92B1 ASN 40 HA 0.00 0.04 0.34 -0.75 4.76 4.39 3m92B1 ASN 40 HB2 0.01 0.13 0.04 -0.04 2.88 3.02 3m92B1 ASN 40 HB3 0.01 0.03 0.22 -0.04 2.79 3.01 3m92B1 ASN 40 HD21 0.01 0.01 -0.03 -0.04 7.03 6.97 3m92B1 ASN 40 HD22 0.01 0.05 -0.10 -0.04 7.74 7.65 3m92B1 GLY 41 H 0.00 0.06 -0.36 -0.55 8.43 7.58 3m92B1 GLY 41 HA2 0.01 0.01 0.22 -0.51 4.01 3.74 3m92B1 GLY 41 HA3 0.00 0.15 0.35 -0.51 4.01 4.01 3m92B1 VAL 42 H 0.01 0.44 -0.55 -0.55 8.24 7.59 3m92B1 VAL 42 HA 0.03 0.00 0.86 -0.75 4.13 4.26 3m92B1 VAL 42 HB 0.03 0.00 0.03 -0.04 2.12 2.14 3m92B1 VAL 42 HG13 0.06 0.05 -0.01 -0.04 0.97 1.04 3m92B1 VAL 42 HG23 0.03 0.03 -0.05 -0.04 0.95 0.92 3m92B1 LEU 43 H 0.02 0.23 0.21 -0.55 8.37 8.28 3m92B1 LEU 43 HA -0.12 0.16 0.72 -0.75 4.35 4.35 3m92B1 LEU 43 HB2 0.04 0.00 0.15 -0.04 1.64 1.79 3m92B1 LEU 43 HB3 -0.39 0.01 -0.00 -0.04 1.64 1.23 3m92B1 LEU 43 HG 0.02 0.03 0.04 -0.04 1.64 1.69 3m92B1 LEU 43 HD13 0.14 0.01 -0.21 -0.04 0.93 0.83 3m92B1 LEU 43 HD23 -0.08 -0.02 -0.14 -0.04 0.89 0.60 3m92B1 VAL 44 H -0.22 0.74 0.35 -0.55 8.24 8.57 3m92B1 VAL 44 HA 0.02 0.17 0.82 -0.75 4.13 4.39 3m92B1 VAL 44 HB -0.05 -0.12 0.08 -0.04 2.12 1.99 3m92B1 VAL 44 HG13 0.08 0.02 -0.10 -0.04 0.97 0.94 3m92B1 VAL 44 HG23 0.01 0.03 -0.17 -0.04 0.95 0.78 3m92B1 PHE 45 H 0.16 0.20 0.11 -0.55 8.34 8.26 3m92B1 PHE 45 HA -0.19 0.25 0.96 -0.75 4.62 4.88 3m92B1 PHE 45 HB2 -0.42 0.03 0.13 -0.04 3.15 2.85 3m92B1 PHE 45 HB3 -0.82 0.02 0.10 -0.04 3.06 2.32 3m92B1 PHE 45 HD2 -0.14 0.08 -0.01 -0.04 7.28 7.16 3m92B1 PHE 45 HE2 -0.05 0.03 -0.22 -0.04 7.38 7.10 3m92B1 PHE 45 HZ -0.03 0.01 -0.10 -0.04 7.32 7.16 3m92B1 THR 46 H -0.13 0.58 0.37 -0.55 8.28 8.55 3m92B1 THR 46 HA 0.09 0.20 0.75 -0.75 4.39 4.67 3m92B1 THR 46 HB 0.00 -0.00 0.07 -0.04 4.32 4.35 3m92B1 THR 46 HG23 0.10 0.01 -0.24 -0.04 1.22 1.05 3m92B1 GLY 47 H -0.33 0.39 0.22 -0.55 8.43 8.16 3m92B1 GLY 47 HA2 -0.11 0.02 0.42 -0.51 4.01 3.82 3m92B1 GLY 47 HA3 -0.00 0.28 0.56 -0.51 4.01 4.34 3m92B1 ASP 48 H -0.24 0.26 0.20 -0.55 8.40 8.07 3m92B1 ASP 48 HA -0.35 0.02 0.51 -0.75 4.63 4.06 3m92B1 ASP 48 HB2 -0.27 0.03 0.17 -0.04 2.71 2.60 3m92B1 ASP 48 HB3 -0.63 0.12 0.24 -0.04 2.70 2.39 3m92B1 TYR 49 H -0.27 0.17 0.24 -0.55 8.29 7.88 3m92B1 TYR 49 HA -0.44 0.23 0.74 -0.75 4.56 4.34 3m92B1 TYR 49 HB2 -0.15 -0.06 0.01 -0.04 3.06 2.82 3m92B1 TYR 49 HB3 -0.35 -0.01 0.12 -0.04 2.98 2.70 3m92B1 TYR 49 HD2 -0.46 -0.02 -0.01 -0.04 7.15 6.62 3m92B1 TYR 49 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.81 3m92B1 PHE 50 H -0.49 0.05 -0.25 -0.55 8.34 7.10 3m92B1 PHE 50 HA 0.00 0.07 0.25 -0.75 4.62 4.19 3m92B1 PHE 50 HB2 -0.02 0.07 -0.27 -0.04 3.15 2.89 3m92B1 PHE 50 HB3 -0.01 -0.05 0.07 -0.04 3.06 3.02 3m92B1 PHE 50 HD2 -0.06 0.00 -0.19 -0.04 7.28 7.00 3m92B1 PHE 50 HE2 -0.07 0.02 -0.09 -0.04 7.38 7.20 3m92B1 PHE 50 HZ -0.05 0.22 -0.05 -0.04 7.32 7.40 3m92B1 LEU 51 H 0.07 -0.03 -0.22 -0.55 8.37 7.65 3m92B1 LEU 51 HA 0.10 0.12 0.49 -0.75 4.35 4.31 3m92B1 LEU 51 HB2 0.07 0.01 -0.07 -0.04 1.64 1.60 3m92B1 LEU 51 HB3 0.07 -0.03 -0.38 -0.04 1.64 1.26 3m92B1 LEU 51 HG 0.13 -0.19 -0.14 -0.04 1.64 1.40 3m92B1 LEU 51 HD13 0.09 0.06 -0.05 -0.04 0.93 1.00 3m92B1 LEU 51 HD23 0.09 0.02 -0.26 -0.04 0.89 0.70 3m92B1 ASP 52 H 0.06 0.55 0.17 -0.55 8.40 8.63 3m92B1 ASP 52 HA 0.05 0.16 0.51 -0.75 4.63 4.59 3m92B1 ASP 52 HB2 0.03 -0.06 0.20 -0.04 2.71 2.83 3m92B1 ASP 52 HB3 0.04 0.09 0.11 -0.04 2.70 2.90 3m92B1 GLU 53 H 0.03 0.16 0.15 -0.55 8.60 8.39 3m92B1 GLU 53 HA 0.03 0.16 0.29 -0.75 4.29 4.02 3m92B1 GLU 53 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 3m92B1 GLU 53 HB3 0.02 0.06 0.08 -0.04 1.99 2.11 3m92B1 GLU 53 HG2 0.02 -0.06 0.09 -0.04 2.34 2.36 3m92B1 GLU 53 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 3m92B1 GLN 54 H 0.03 -0.02 -0.33 -0.55 8.47 7.59 3m92B1 GLN 54 HA 0.02 0.22 0.74 -0.75 4.36 4.58 3m92B1 GLN 54 HB2 0.02 -0.06 -0.03 -0.04 2.15 2.04 3m92B1 GLN 54 HB3 0.02 0.06 0.12 -0.04 2.02 2.17 3m92B1 GLN 54 HG2 0.02 -0.11 -0.06 -0.04 2.40 2.21 3m92B1 GLN 54 HG3 0.01 0.03 -0.00 -0.04 2.39 2.39 3m92B1 GLN 54 HE21 0.01 0.04 -0.06 -0.04 6.97 6.92 3m92B1 GLN 54 HE22 0.01 -0.07 -0.13 -0.04 7.69 7.46 3m92B1 GLY 55 H 0.03 0.48 -0.43 -0.55 8.43 7.97 3m92B1 GLY 55 HA2 0.04 0.04 0.20 -0.51 4.01 3.79 3m92B1 GLY 55 HA3 0.03 0.12 0.41 -0.51 4.01 4.06 3m92B1 LEU 56 H 0.04 -0.08 -0.18 -0.55 8.37 7.61 3m92B1 LEU 56 HA 0.03 0.26 0.73 -0.75 4.35 4.63 3m92B1 LEU 56 HB2 0.03 -0.10 -0.01 -0.04 1.64 1.52 3m92B1 LEU 56 HB3 0.02 0.10 0.06 -0.04 1.64 1.78 3m92B1 LEU 56 HG 0.02 -0.06 -0.23 -0.04 1.64 1.32 3m92B1 LEU 56 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 3m92B1 LEU 56 HD23 0.01 0.03 -0.16 -0.04 0.89 0.74 3m92B1 PRO 57 HA 0.14 0.04 0.48 -0.51 4.44 4.59 3m92B1 PRO 57 HB2 0.06 0.01 0.03 -0.04 2.28 2.34 3m92B1 PRO 57 HB3 0.26 0.05 0.10 -0.04 2.02 2.39 3m92B1 PRO 57 HG2 -0.03 0.04 0.08 -0.04 2.03 2.08 3m92B1 PRO 57 HG3 0.13 0.07 0.07 -0.04 2.03 2.26 3m92B1 PRO 57 HD2 0.02 0.08 0.22 -0.04 3.68 3.95 3m92B1 PRO 57 HD3 0.04 0.23 0.24 -0.04 3.65 4.12 3m92B1 THR 58 H 0.12 0.18 0.23 -0.55 8.28 8.26 3m92B1 THR 58 HA 0.05 0.22 0.79 -0.75 4.39 4.69 3m92B1 THR 58 HB 0.04 -0.11 0.22 -0.04 4.32 4.43 3m92B1 THR 58 HG23 0.06 0.03 0.02 -0.04 1.22 1.29 3m92B1 ALA 59 H 0.02 0.19 0.16 -0.55 8.40 8.23 3m92B1 ALA 59 HA 0.03 0.11 0.42 -0.75 4.34 4.15 3m92B1 ALA 59 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 3m92B1 LYS 60 H 0.00 0.07 -0.12 -0.55 8.42 7.82 3m92B1 LYS 60 HA -0.08 0.08 0.32 -0.75 4.32 3.89 3m92B1 LYS 60 HB2 -0.09 -0.03 0.10 -0.04 1.87 1.81 3m92B1 LYS 60 HB3 -0.01 0.07 0.05 -0.04 1.79 1.87 3m92B1 LYS 60 HG2 -0.37 0.05 -0.14 -0.04 1.46 0.96 3m92B1 LYS 60 HG3 -0.28 0.00 0.06 -0.04 1.46 1.20 3m92B1 LYS 60 HD2 -0.26 -0.03 0.01 -0.04 1.69 1.37 3m92B1 LYS 60 HD3 -0.36 0.01 -0.01 -0.04 1.68 1.27 3m92B1 LYS 60 HE2 -1.69 0.04 -0.03 -0.04 2.99 1.27 3m92B1 LYS 60 HE3 -0.51 0.01 -0.01 -0.04 2.99 2.44 3m92B1 SER 61 H 0.10 0.07 -0.41 -0.55 8.46 7.67 3m92B1 SER 61 HA 0.13 0.16 0.38 -0.75 4.49 4.41 3m92B1 SER 61 HB2 0.23 0.13 0.12 -0.04 3.95 4.39 3m92B1 SER 61 HB3 0.23 -0.04 0.11 -0.04 3.93 4.20 3m92B1 THR 62 H 0.07 0.48 -0.33 -0.55 8.28 7.95 3m92B1 THR 62 HA 0.25 0.01 0.25 -0.75 4.39 4.14 3m92B1 THR 62 HB 0.04 0.10 0.14 -0.04 4.32 4.56 3m92B1 THR 62 HG23 0.14 -0.01 -0.05 -0.04 1.22 1.26 3m92B1 ALA 63 H -0.17 0.27 -0.18 -0.55 8.40 7.77 3m92B1 ALA 63 HA -0.31 0.00 0.37 -0.75 4.34 3.66 3m92B1 ALA 63 HB3 -0.47 0.03 0.08 -0.04 1.41 1.02 3m92B1 VAL 64 H -0.08 0.24 -0.36 -0.55 8.24 7.49 3m92B1 VAL 64 HA -0.36 0.06 0.38 -0.75 4.13 3.46 3m92B1 VAL 64 HB -0.32 0.06 0.14 -0.04 2.12 1.97 3m92B1 VAL 64 HG13 -1.03 -0.01 -0.16 -0.04 0.97 -0.28 3m92B1 VAL 64 HG23 -0.04 0.02 -0.02 -0.04 0.95 0.87 3m92B1 PHE 65 H -0.01 0.45 0.00 -0.55 8.34 8.23 3m92B1 PHE 65 HA 0.07 0.01 0.39 -0.75 4.62 4.34 3m92B1 PHE 65 HB2 0.01 0.07 0.14 -0.04 3.15 3.33 3m92B1 PHE 65 HB3 0.03 -0.05 -0.02 -0.04 3.06 2.97 3m92B1 PHE 65 HD2 -0.01 0.03 -0.10 -0.04 7.28 7.16 3m92B1 PHE 65 HE2 -0.20 -0.05 -0.01 -0.04 7.38 7.08 3m92B1 PHE 65 HZ -0.34 -0.02 -0.00 -0.04 7.32 6.91 3m92B1 ASN 66 H 0.16 0.58 -0.18 -0.55 8.53 8.55 3m92B1 ASN 66 HA 0.16 -0.02 0.33 -0.75 4.76 4.47 3m92B1 ASN 66 HB2 0.18 -0.03 0.07 -0.04 2.88 3.06 3m92B1 ASN 66 HB3 0.18 0.16 0.13 -0.04 2.79 3.22 3m92B1 ASN 66 HD21 0.05 -0.06 0.03 -0.04 7.03 7.01 3m92B1 ASN 66 HD22 0.16 0.11 0.06 -0.04 7.74 8.02 3m92B1 PHE 68 HA 0.02 -0.16 0.33 -0.75 4.62 4.06 3m92B1 PHE 68 HB2 0.16 0.11 0.04 -0.04 3.15 3.42 3m92B1 PHE 68 HB3 0.21 -0.08 -0.01 -0.04 3.06 3.13 3m92B1 PHE 68 HD2 0.07 0.01 -0.06 -0.04 7.28 7.26 3m92B1 PHE 68 HE2 -0.24 -0.09 -0.31 -0.04 7.38 6.70 3m92B1 PHE 68 HZ -0.17 0.10 -0.29 -0.04 7.32 6.92 3m92B1 LYS 69 H 0.27 0.70 -0.71 -0.55 8.42 8.13 3m92B1 LYS 69 HA 0.22 0.00 0.64 -0.75 4.32 4.42 3m92B1 LYS 69 HB2 0.19 0.05 0.13 -0.04 1.87 2.20 3m92B1 LYS 69 HB3 0.17 0.14 0.19 -0.04 1.79 2.25 3m92B1 LYS 69 HG2 0.08 -0.03 -0.01 -0.04 1.46 1.47 3m92B1 LYS 69 HG3 0.10 -0.06 -0.18 -0.04 1.46 1.29 3m92B1 LYS 69 HD2 0.14 -0.02 0.12 -0.04 1.69 1.89 3m92B1 LYS 69 HD3 0.11 0.01 0.04 -0.04 1.68 1.80 3m92B1 LYS 69 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.98 3m92B1 LYS 69 HE3 0.06 -0.03 0.01 -0.04 2.99 2.99 3m92B1 HIS 70 H 0.26 0.72 0.37 -0.55 8.41 9.21 3m92B1 HIS 70 HA 0.12 0.01 0.46 -0.75 4.63 4.47 3m92B1 HIS 70 HB2 0.08 0.06 0.14 -0.04 3.26 3.51 3m92B1 HIS 70 HB3 0.09 0.03 0.04 -0.04 3.20 3.31 3m92B1 HIS 70 HD2 0.04 0.01 -0.17 -0.04 6.97 6.81 3m92B1 HIS 70 HE1 0.07 -0.00 -0.01 -0.04 7.75 7.76 3m92B1 LEU 71 H 0.14 0.21 -0.25 -0.55 8.37 7.92 3m92B1 LEU 71 HA -0.11 0.01 0.36 -0.75 4.35 3.85 3m92B1 LEU 71 HB2 -0.29 0.15 0.11 -0.04 1.64 1.58 3m92B1 LEU 71 HB3 -0.77 -0.03 0.00 -0.04 1.64 0.80 3m92B1 LEU 71 HG 0.03 0.01 -0.01 -0.04 1.64 1.63 3m92B1 LEU 71 HD13 -0.42 0.01 0.01 -0.04 0.93 0.49 3m92B1 LEU 71 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.71 3m92B1 ALA 72 H 0.20 0.54 -0.17 -0.55 8.40 8.42 3m92B1 ALA 72 HA 0.33 -0.07 0.40 -0.75 4.34 4.25 3m92B1 ALA 72 HB3 0.21 0.03 0.19 -0.04 1.41 1.80 3m92B1 HIS 73 H 0.18 0.62 -0.12 -0.55 8.41 8.54 3m92B1 HIS 73 HA 0.03 0.01 0.40 -0.75 4.63 4.32 3m92B1 HIS 73 HB2 0.04 0.02 0.14 -0.04 3.26 3.41 3m92B1 HIS 73 HB3 -0.04 0.07 0.23 -0.04 3.20 3.42 3m92B1 HIS 73 HD2 -0.00 -0.01 -0.04 -0.04 6.97 6.87 3m92B1 HIS 73 HE1 0.02 -0.02 0.00 -0.04 7.75 7.71 3m92B1 VAL 74 H -0.10 0.63 0.02 -0.55 8.24 8.24 3m92B1 VAL 74 HA -0.20 0.09 0.47 -0.75 4.13 3.73 3m92B1 VAL 74 HB -0.10 -0.04 0.04 -0.04 2.12 1.98 3m92B1 VAL 74 HG13 -0.18 0.00 0.02 -0.04 0.97 0.78 3m92B1 VAL 74 HG23 -0.20 0.06 -0.00 -0.04 0.95 0.77 3m92B1 LEU 75 H 0.03 0.73 0.03 -0.55 8.37 8.62 3m92B1 LEU 75 HA 0.06 0.06 0.56 -0.75 4.35 4.28 3m92B1 LEU 75 HB2 0.27 0.12 0.11 -0.04 1.64 2.10 3m92B1 LEU 75 HB3 0.33 -0.07 0.05 -0.04 1.64 1.91 3m92B1 LEU 75 HG 0.04 -0.02 0.04 -0.04 1.64 1.66 3m92B1 LEU 75 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 3m92B1 LEU 75 HD23 0.21 -0.00 -0.03 -0.04 0.89 1.02 3m92B1 SER 76 H 0.06 0.50 -0.10 -0.55 8.46 8.38 3m92B1 SER 76 HA 0.08 0.07 0.54 -0.75 4.49 4.42 3m92B1 SER 76 HB2 0.01 0.15 0.17 -0.04 3.95 4.24 3m92B1 SER 76 HB3 0.03 0.01 0.15 -0.04 3.93 4.08 3m92B1 GLU 77 H -0.08 0.27 -0.35 -0.55 8.60 7.90 3m92B1 GLU 77 HA -0.05 0.08 0.67 -0.75 4.29 4.23 3m92B1 GLU 77 HB2 -0.13 0.14 0.09 -0.04 2.09 2.15 3m92B1 GLU 77 HB3 -0.10 -0.08 0.08 -0.04 1.99 1.85 3m92B1 GLU 77 HG2 -0.12 -0.07 0.06 -0.04 2.34 2.17 3m92B1 GLU 77 HG3 -0.24 0.32 0.16 -0.04 2.34 2.54 3m92B1 LYS 78 H -0.11 0.26 -0.27 -0.55 8.42 7.75 3m92B1 LYS 78 HA -0.22 0.08 0.76 -0.75 4.32 4.20 3m92B1 LYS 78 HB2 -0.45 0.07 0.18 -0.04 1.87 1.63 3m92B1 LYS 78 HB3 -1.11 -0.08 -0.04 -0.04 1.79 0.52 3m92B1 LYS 78 HG2 -0.23 -0.04 0.02 -0.04 1.46 1.17 3m92B1 LYS 78 HG3 -0.17 0.08 -0.01 -0.04 1.46 1.31 3m92B1 LYS 78 HD2 -0.09 -0.03 -0.02 -0.04 1.69 1.50 3m92B1 LYS 78 HD3 -0.15 -0.01 -0.01 -0.04 1.68 1.47 3m92B1 LYS 78 HE2 -0.44 0.01 -0.02 -0.04 2.99 2.50 3m92B1 LYS 78 HE3 -0.14 -0.02 -0.00 -0.04 2.99 2.78 3m92B1 TYR 79 H 0.01 0.57 0.14 -0.55 8.29 8.46 3m92B1 TYR 79 HA 0.00 0.15 0.98 -0.75 4.56 4.94 3m92B1 TYR 79 HB2 0.01 0.03 -0.07 -0.04 3.06 2.98 3m92B1 TYR 79 HB3 -0.05 -0.03 -0.10 -0.04 2.98 2.76 3m92B1 TYR 79 HD2 -0.01 0.02 -0.01 -0.04 7.15 7.11 3m92B1 TYR 79 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 3m92B1 HIS 80 H -0.10 0.20 0.15 -0.55 8.41 8.12 3m92B1 HIS 80 HA 0.05 0.16 0.52 -0.75 4.63 4.60 3m92B1 HIS 80 HB2 0.01 -0.01 0.02 -0.04 3.26 3.25 3m92B1 HIS 80 HB3 0.02 0.11 0.03 -0.04 3.20 3.32 3m92B1 HIS 80 HD2 0.01 0.04 -0.22 -0.04 6.97 6.75 3m92B1 HIS 80 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 3m92B1 LEU 81 H 0.07 0.12 0.03 -0.55 8.37 8.04 3m92B1 LEU 81 HA -0.07 0.07 0.37 -0.75 4.35 3.97 3m92B1 LEU 81 HB2 -0.05 0.00 -0.05 -0.04 1.64 1.50 3m92B1 LEU 81 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.58 3m92B1 LEU 81 HG -0.05 0.07 -0.18 -0.04 1.64 1.45 3m92B1 LEU 81 HD13 -0.08 -0.00 -0.05 -0.04 0.93 0.75 3m92B1 LEU 81 HD23 -0.09 -0.00 -0.18 -0.04 0.89 0.57 3m92B1 VAL 82 H -0.06 0.18 0.08 -0.55 8.24 7.90 3m92B1 VAL 82 HA 0.01 0.23 0.68 -0.75 4.13 4.30 3m92B1 VAL 82 HB -0.01 -0.00 0.05 -0.04 2.12 2.12 3m92B1 VAL 82 HG13 0.02 0.03 -0.21 -0.04 0.97 0.78 3m92B1 VAL 82 HG23 -0.07 0.02 0.05 -0.04 0.95 0.90