============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 4 1.040 11.106 16.874 14.300 -99.200 -91.000 TRP6 4 1.020 10.201 17.086 12.122 -99.200 -91.000 PHE 10 1.000 13.127 8.157 8.621 -99.200 -91.000 HIS 24 0.900 19.819 16.800 -8.870 -99.200 -91.000 TYR 48 0.840 18.829 14.123 -2.065 -99.200 -91.000 TYR 50 0.840 13.543 22.207 -7.556 -99.200 -91.000 PHE 56 1.000 7.486 12.856 -1.417 -99.200 -91.000 TYR 102 0.840 23.572 27.567 1.000 -99.200 -91.000 TRP 116 1.040 17.576 22.989 8.533 -99.200 -91.000 TRP6 116 1.020 19.184 22.316 6.955 -99.200 -91.000 PHE 117 1.000 13.493 15.677 7.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d78A1 ALA 1 HA -0.18 -0.04 0.16 -0.75 4.34 3.52 3d78A1 ALA 1 HB3 -0.38 -0.03 -0.04 -0.04 1.41 0.92 3d78A1 PRO 2 HA -0.22 0.09 0.54 -0.51 4.44 4.34 3d78A1 PRO 2 HB2 -1.30 -0.13 -0.03 -0.04 2.28 0.78 3d78A1 PRO 2 HB3 -0.12 -0.00 0.15 -0.04 2.02 2.00 3d78A1 PRO 2 HG2 -0.24 0.17 -0.02 -0.04 2.03 1.90 3d78A1 PRO 2 HG3 -0.15 0.09 0.08 -0.04 2.03 2.02 3d78A1 PRO 2 HD2 -1.16 0.02 0.07 -0.04 3.68 2.57 3d78A1 PRO 2 HD3 -0.32 0.12 0.13 -0.04 3.65 3.54 3d78A1 ASP 3 H -0.11 0.12 0.17 -0.55 8.40 8.04 3d78A1 ASP 3 HA -0.12 0.18 0.22 -0.75 4.63 4.16 3d78A1 ASP 3 HB2 0.02 -0.04 0.11 -0.04 2.71 2.75 3d78A1 ASP 3 HB3 -0.01 0.00 0.08 -0.04 2.70 2.73 3d78A1 TRP 4 H -0.22 0.03 -0.39 -0.55 7.97 6.85 3d78A1 TRP 4 HA -0.03 0.10 0.42 -0.75 4.62 4.35 3d78A1 TRP 4 HB2 -0.03 -0.05 0.03 -0.04 3.23 3.14 3d78A1 TRP 4 HB3 -0.03 -0.03 0.00 -0.04 3.23 3.13 3d78A1 TRP 4 HD1 -0.04 -0.07 -0.02 -0.04 7.22 7.04 3d78A1 TRP 4 HE1 -0.03 0.53 0.08 -0.04 10.20 10.74 3d78A1 TRP 4 HE3 -0.04 -0.05 -0.33 -0.04 7.59 7.12 3d78A1 TRP 4 HZ2 0.15 0.16 -0.01 -0.04 7.44 7.70 3d78A1 TRP 4 HZ3 0.04 -0.02 -0.02 -0.04 7.13 7.08 3d78A1 TRP 4 HH2 0.27 0.01 -0.02 -0.04 7.19 7.41 3d78A1 VAL 5 H -0.69 0.39 -0.40 -0.55 8.24 7.00 3d78A1 VAL 5 HA -0.45 0.02 0.28 -0.75 4.13 3.23 3d78A1 VAL 5 HB -0.51 0.10 -0.03 -0.04 2.12 1.64 3d78A1 VAL 5 HG13 -0.59 -0.00 -0.17 -0.04 0.97 0.16 3d78A1 VAL 5 HG23 -2.03 -0.02 -0.07 -0.04 0.95 -1.21 3d78A1 PRO 6 HA 0.06 0.15 0.53 -0.51 4.44 4.66 3d78A1 PRO 6 HB2 0.02 -0.14 0.12 -0.04 2.28 2.23 3d78A1 PRO 6 HB3 0.05 0.01 0.14 -0.04 2.02 2.17 3d78A1 PRO 6 HG2 0.10 0.12 0.14 -0.04 2.03 2.35 3d78A1 PRO 6 HG3 0.12 0.04 0.16 -0.04 2.03 2.31 3d78A1 PRO 6 HD2 0.05 0.04 0.22 -0.04 3.68 3.95 3d78A1 PRO 6 HD3 0.30 0.23 0.28 -0.04 3.65 4.41 3d78A1 PRO 7 HA 0.31 0.12 0.41 -0.51 4.44 4.77 3d78A1 PRO 7 HB2 0.05 -0.03 0.07 -0.04 2.28 2.32 3d78A1 PRO 7 HB3 0.04 0.04 0.09 -0.04 2.02 2.14 3d78A1 PRO 7 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 3d78A1 PRO 7 HG3 0.02 0.12 0.12 -0.04 2.03 2.25 3d78A1 PRO 7 HD2 0.05 0.02 0.24 -0.04 3.68 3.95 3d78A1 PRO 7 HD3 0.05 0.32 0.24 -0.04 3.65 4.22 3d78A1 GLU 8 H 0.05 0.14 -0.30 -0.55 8.60 7.96 3d78A1 GLU 8 HA 0.06 0.06 0.29 -0.75 4.29 3.95 3d78A1 GLU 8 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 3d78A1 GLU 8 HB3 0.01 0.07 -0.01 -0.04 1.99 2.03 3d78A1 GLU 8 HG2 0.02 -0.12 0.04 -0.04 2.34 2.24 3d78A1 GLU 8 HG3 0.03 0.01 0.07 -0.04 2.34 2.40 3d78A1 VAL 9 H -0.03 0.55 -0.34 -0.55 8.24 7.88 3d78A1 VAL 9 HA -0.12 -0.02 0.32 -0.75 4.13 3.55 3d78A1 VAL 9 HB -0.34 0.18 0.02 -0.04 2.12 1.94 3d78A1 VAL 9 HG13 -0.21 -0.01 -0.07 -0.04 0.97 0.64 3d78A1 VAL 9 HG23 -0.07 -0.00 0.03 -0.04 0.95 0.87 3d78A1 PHE 10 H 0.09 0.43 -0.31 -0.55 8.34 8.00 3d78A1 PHE 10 HA 0.01 0.04 0.23 -0.75 4.62 4.14 3d78A1 PHE 10 HB2 -0.02 0.12 0.09 -0.04 3.15 3.30 3d78A1 PHE 10 HB3 -0.01 -0.03 0.02 -0.04 3.06 3.01 3d78A1 PHE 10 HD2 -0.04 0.04 0.03 -0.04 7.28 7.27 3d78A1 PHE 10 HE2 -0.12 0.09 -0.13 -0.04 7.38 7.17 3d78A1 PHE 10 HZ -0.25 0.12 -0.10 -0.04 7.32 7.05 3d78A1 ASP 11 H 0.12 0.29 -0.22 -0.55 8.40 8.04 3d78A1 ASP 11 HA 0.09 0.10 0.67 -0.75 4.63 4.73 3d78A1 ASP 11 HB2 0.06 0.09 0.16 -0.04 2.71 2.98 3d78A1 ASP 11 HB3 0.05 -0.03 0.05 -0.04 2.70 2.74 3d78A1 LEU 12 H 0.03 0.60 0.06 -0.55 8.37 8.51 3d78A1 LEU 12 HA 0.09 0.00 0.32 -0.75 4.35 4.00 3d78A1 LEU 12 HB2 -0.09 0.00 0.12 -0.04 1.64 1.62 3d78A1 LEU 12 HB3 -0.01 0.00 -0.01 -0.04 1.64 1.58 3d78A1 LEU 12 HG 0.01 0.10 0.03 -0.04 1.64 1.74 3d78A1 LEU 12 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.74 3d78A1 LEU 12 HD23 0.07 -0.01 0.01 -0.04 0.89 0.92 3d78A1 VAL 13 H 0.02 0.57 -0.31 -0.55 8.24 7.97 3d78A1 VAL 13 HA 0.35 0.10 0.54 -0.75 4.13 4.37 3d78A1 VAL 13 HB 0.11 -0.12 0.08 -0.04 2.12 2.14 3d78A1 VAL 13 HG13 -0.23 0.04 -0.02 -0.04 0.97 0.72 3d78A1 VAL 13 HG23 0.03 0.04 -0.13 -0.04 0.95 0.85 3d78A1 ALA 14 H 0.10 0.48 -0.39 -0.55 8.40 8.04 3d78A1 ALA 14 HA 0.10 0.04 0.15 -0.75 4.34 3.87 3d78A1 ALA 14 HB3 0.07 0.06 0.15 -0.04 1.41 1.66 3d78A1 GLU 15 H 0.08 0.22 -0.15 -0.55 8.60 8.21 3d78A1 GLU 15 HA 0.04 0.07 0.35 -0.75 4.29 4.00 3d78A1 GLU 15 HB2 0.04 0.04 0.10 -0.04 2.09 2.23 3d78A1 GLU 15 HB3 0.04 0.04 0.12 -0.04 1.99 2.15 3d78A1 GLU 15 HG2 0.00 -0.01 -0.24 -0.04 2.34 2.05 3d78A1 GLU 15 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 3d78A1 ASP 16 H 0.07 0.19 -0.13 -0.55 8.40 7.98 3d78A1 ASP 16 HA 0.01 0.03 0.44 -0.75 4.63 4.36 3d78A1 ASP 16 HB2 0.05 0.08 0.11 -0.04 2.71 2.91 3d78A1 ASP 16 HB3 -0.05 -0.01 0.04 -0.04 2.70 2.64 3d78A1 LYS 17 H 0.11 0.74 -0.12 -0.55 8.42 8.59 3d78A1 LYS 17 HA 0.21 -0.03 0.45 -0.75 4.32 4.20 3d78A1 LYS 17 HB2 0.17 -0.04 0.03 -0.04 1.87 1.98 3d78A1 LYS 17 HB3 0.13 0.14 0.07 -0.04 1.79 2.09 3d78A1 LYS 17 HG2 0.13 -0.01 -0.33 -0.04 1.46 1.21 3d78A1 LYS 17 HG3 0.25 -0.09 -0.06 -0.04 1.46 1.52 3d78A1 LYS 17 HD2 0.14 0.05 -0.05 -0.04 1.69 1.80 3d78A1 LYS 17 HD3 0.11 0.00 -0.04 -0.04 1.68 1.71 3d78A1 LYS 17 HE2 0.09 0.01 -0.03 -0.04 2.99 3.01 3d78A1 LYS 17 HE3 0.07 -0.08 -0.07 -0.04 2.99 2.86 3d78A1 ALA 18 H 0.09 0.55 -0.15 -0.55 8.40 8.34 3d78A1 ALA 18 HA 0.08 0.00 0.36 -0.75 4.34 4.03 3d78A1 ALA 18 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 3d78A1 ARG 19 H 0.06 0.48 -0.08 -0.55 8.46 8.37 3d78A1 ARG 19 HA 0.04 0.02 0.43 -0.75 4.34 4.08 3d78A1 ARG 19 HB2 0.02 0.04 0.12 -0.04 1.90 2.04 3d78A1 ARG 19 HB3 0.03 0.04 0.17 -0.04 1.80 2.00 3d78A1 ARG 19 HG2 0.02 -0.02 -0.25 -0.04 1.67 1.38 3d78A1 ARG 19 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 3d78A1 ARG 19 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 3d78A1 ARG 19 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.17 3d78A1 CYS 20 H 0.12 0.77 -0.08 -0.55 8.50 8.75 3d78A1 CYS 20 HA 0.18 -0.01 0.42 -0.75 4.58 4.42 3d78A1 CYS 20 HB2 0.16 0.12 0.14 -0.04 2.97 3.35 3d78A1 CYS 20 HB3 0.17 -0.07 0.03 -0.04 2.97 3.05 3d78A1 MET 21 H 0.27 0.74 -0.10 -0.55 8.47 8.82 3d78A1 MET 21 HA 0.09 -0.05 0.48 -0.75 4.52 4.29 3d78A1 MET 21 HB2 0.06 0.10 0.13 -0.04 2.15 2.41 3d78A1 MET 21 HB3 -0.02 0.07 -0.00 -0.04 2.03 2.04 3d78A1 MET 21 HG2 -0.40 -0.12 -0.05 -0.04 2.63 2.02 3d78A1 MET 21 HG3 0.17 0.25 0.07 -0.04 2.56 3.02 3d78A1 MET 21 HE3 -0.10 0.01 -0.29 -0.04 2.10 1.68 3d78A1 SER 22 H 0.07 0.53 -0.19 -0.55 8.46 8.33 3d78A1 SER 22 HA 0.02 0.00 0.45 -0.75 4.49 4.20 3d78A1 SER 22 HB2 0.03 0.00 0.16 -0.04 3.95 4.09 3d78A1 SER 22 HB3 0.02 0.00 0.20 -0.04 3.93 4.11 3d78A1 GLU 23 H 0.02 0.56 -0.09 -0.55 8.60 8.54 3d78A1 GLU 23 HA -0.10 0.03 0.34 -0.75 4.29 3.80 3d78A1 GLU 23 HB2 -0.14 0.06 0.16 -0.04 2.09 2.14 3d78A1 GLU 23 HB3 -0.43 -0.06 0.01 -0.04 1.99 1.47 3d78A1 GLU 23 HG2 -0.07 -0.04 0.04 -0.04 2.34 2.22 3d78A1 GLU 23 HG3 -0.03 0.19 0.07 -0.04 2.34 2.53 3d78A1 HIS 24 H 0.08 0.33 -0.34 -0.55 8.41 7.93 3d78A1 HIS 24 HA 0.05 0.16 0.80 -0.75 4.63 4.89 3d78A1 HIS 24 HB2 0.15 0.10 0.08 -0.04 3.26 3.56 3d78A1 HIS 24 HB3 0.10 -0.09 0.10 -0.04 3.20 3.26 3d78A1 HIS 24 HD2 0.15 0.12 0.02 -0.04 6.97 7.22 3d78A1 HIS 24 HE1 0.07 -0.05 -0.08 -0.04 7.75 7.64 3d78A1 GLY 25 H 0.05 0.35 -0.12 -0.55 8.43 8.16 3d78A1 GLY 25 HA2 0.02 0.04 0.31 -0.51 4.01 3.88 3d78A1 GLY 25 HA3 0.03 -0.00 0.43 -0.51 4.01 3.96 3d78A1 THR 26 H 0.05 0.24 -0.03 -0.55 8.28 7.99 3d78A1 THR 26 HA -0.03 -0.02 0.33 -0.75 4.39 3.92 3d78A1 THR 26 HB -0.26 -0.08 0.04 -0.04 4.32 3.97 3d78A1 THR 26 HG23 -0.39 0.01 -0.02 -0.04 1.22 0.78 3d78A1 THR 27 H -0.05 0.07 0.19 -0.55 8.28 7.94 3d78A1 THR 27 HA -0.04 0.28 0.91 -0.75 4.39 4.78 3d78A1 THR 27 HB -0.02 -0.03 0.15 -0.04 4.32 4.38 3d78A1 THR 27 HG23 -0.01 0.07 0.00 -0.04 1.22 1.24 3d78A1 GLN 28 H -0.03 0.24 0.13 -0.55 8.47 8.27 3d78A1 GLN 28 HA -0.05 0.13 0.53 -0.75 4.36 4.21 3d78A1 GLN 28 HB2 -0.02 0.06 0.12 -0.04 2.15 2.28 3d78A1 GLN 28 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.03 3d78A1 GLN 28 HG2 -0.00 0.05 -0.00 -0.04 2.40 2.41 3d78A1 GLN 28 HG3 -0.01 -0.02 -0.07 -0.04 2.39 2.25 3d78A1 GLN 28 HE21 0.04 0.14 -0.03 -0.04 6.97 7.08 3d78A1 GLN 28 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 3d78A1 ALA 29 H -0.02 0.09 -0.17 -0.55 8.40 7.75 3d78A1 ALA 29 HA -0.01 0.14 0.39 -0.75 4.34 4.10 3d78A1 ALA 29 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 3d78A1 GLN 30 H -0.02 0.09 -0.24 -0.55 8.47 7.76 3d78A1 GLN 30 HA 0.01 0.10 0.39 -0.75 4.36 4.11 3d78A1 GLN 30 HB2 -0.04 0.12 0.11 -0.04 2.15 2.29 3d78A1 GLN 30 HB3 0.01 -0.01 -0.08 -0.04 2.02 1.90 3d78A1 GLN 30 HG2 0.02 0.04 0.03 -0.04 2.40 2.44 3d78A1 GLN 30 HG3 -0.00 -0.04 0.04 -0.04 2.39 2.36 3d78A1 GLN 30 HE21 0.02 -0.05 -0.10 -0.04 6.97 6.80 3d78A1 GLN 30 HE22 0.02 0.01 -0.03 -0.04 7.69 7.66 3d78A1 ILE 31 H -0.04 0.31 -0.32 -0.55 8.25 7.64 3d78A1 ILE 31 HA 0.03 -0.01 0.44 -0.75 4.18 3.88 3d78A1 ILE 31 HB -0.03 0.17 0.16 -0.04 1.89 2.15 3d78A1 ILE 31 HG12 -0.09 -0.08 -0.05 -0.04 1.49 1.22 3d78A1 ILE 31 HG13 -0.19 0.06 -0.01 -0.04 1.21 1.03 3d78A1 ILE 31 HG23 0.06 0.01 -0.28 -0.04 0.93 0.67 3d78A1 ILE 31 HD13 -0.25 -0.00 -0.10 -0.04 0.88 0.48 3d78A1 ASP 32 H -0.01 0.55 -0.06 -0.55 8.40 8.34 3d78A1 ASP 32 HA -0.01 0.08 0.35 -0.75 4.63 4.30 3d78A1 ASP 32 HB2 -0.00 0.07 0.14 -0.04 2.71 2.87 3d78A1 ASP 32 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.65 3d78A1 ASP 33 H 0.01 0.31 -0.45 -0.55 8.40 7.72 3d78A1 ASP 33 HA 0.01 0.06 0.44 -0.75 4.63 4.39 3d78A1 ASP 33 HB2 0.04 0.12 0.14 -0.04 2.71 2.97 3d78A1 ASP 33 HB3 0.05 0.10 0.02 -0.04 2.70 2.82 3d78A1 VAL 34 H 0.04 0.42 -0.10 -0.55 8.24 8.05 3d78A1 VAL 34 HA 0.13 -0.03 0.25 -0.75 4.13 3.73 3d78A1 VAL 34 HB 0.03 0.14 0.14 -0.04 2.12 2.39 3d78A1 VAL 34 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.73 3d78A1 VAL 34 HG23 0.20 0.02 0.02 -0.04 0.95 1.16 3d78A1 ASN 35 H -0.07 0.39 -0.30 -0.55 8.53 8.00 3d78A1 ASN 35 HA -0.31 0.06 0.35 -0.75 4.76 4.11 3d78A1 ASN 35 HB2 -0.06 0.14 0.11 -0.04 2.88 3.03 3d78A1 ASN 35 HB3 -0.09 0.03 0.07 -0.04 2.79 2.76 3d78A1 ASN 35 HD21 0.06 0.89 0.24 -0.04 7.03 8.18 3d78A1 ASN 35 HD22 0.00 -0.06 -0.02 -0.04 7.74 7.62 3d78A1 LYS 36 H -0.05 0.21 -0.47 -0.55 8.42 7.55 3d78A1 LYS 36 HA -0.04 0.17 0.84 -0.75 4.32 4.53 3d78A1 LYS 36 HB2 -0.01 -0.04 0.13 -0.04 1.87 1.91 3d78A1 LYS 36 HB3 -0.02 0.08 0.06 -0.04 1.79 1.86 3d78A1 LYS 36 HG2 0.01 0.08 0.01 -0.04 1.46 1.51 3d78A1 LYS 36 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.40 3d78A1 LYS 36 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.56 3d78A1 LYS 36 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 3d78A1 LYS 36 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3d78A1 LYS 36 HE3 -0.01 0.17 -0.06 -0.04 2.99 3.05 3d78A1 GLY 37 H -0.07 0.51 -0.33 -0.55 8.43 8.00 3d78A1 GLY 37 HA2 0.13 0.02 0.33 -0.51 4.01 3.98 3d78A1 GLY 37 HA3 0.07 0.07 0.38 -0.51 4.01 4.02 3d78A1 ASN 38 H 0.07 0.64 -0.09 -0.55 8.53 8.59 3d78A1 ASN 38 HA 0.10 0.22 0.85 -0.75 4.76 5.17 3d78A1 ASN 38 HB2 0.05 0.01 0.06 -0.04 2.88 2.96 3d78A1 ASN 38 HB3 0.06 -0.09 0.03 -0.04 2.79 2.75 3d78A1 ASN 38 HD21 0.03 0.01 -0.06 -0.04 7.03 6.96 3d78A1 ASN 38 HD22 0.03 -0.08 -0.04 -0.04 7.74 7.60 3d78A1 LEU 39 H 0.19 0.27 -0.17 -0.55 8.37 8.12 3d78A1 LEU 39 HA 0.21 0.05 0.50 -0.75 4.35 4.35 3d78A1 LEU 39 HB2 0.47 0.02 -0.06 -0.04 1.64 2.04 3d78A1 LEU 39 HB3 0.20 0.04 0.01 -0.04 1.64 1.85 3d78A1 LEU 39 HG 0.37 -0.03 -0.28 -0.04 1.64 1.67 3d78A1 LEU 39 HD13 0.27 -0.04 -0.01 -0.04 0.93 1.11 3d78A1 LEU 39 HD23 -0.03 0.00 -0.09 -0.04 0.89 0.73 3d78A1 VAL 40 H 0.16 0.16 0.20 -0.55 8.24 8.22 3d78A1 VAL 40 HA 0.14 0.24 0.87 -0.75 4.13 4.63 3d78A1 VAL 40 HB 0.02 -0.01 -0.03 -0.04 2.12 2.06 3d78A1 VAL 40 HG13 0.07 0.05 -0.20 -0.04 0.97 0.84 3d78A1 VAL 40 HG23 0.05 -0.02 -0.02 -0.04 0.95 0.92 3d78A1 ASN 41 H -0.16 0.23 0.04 -0.55 8.53 8.10 3d78A1 ASN 41 HA -0.39 0.07 0.54 -0.75 4.76 4.23 3d78A1 ASN 41 HB2 -1.39 0.06 0.07 -0.04 2.88 1.58 3d78A1 ASN 41 HB3 -0.39 0.04 0.22 -0.04 2.79 2.62 3d78A1 ASN 41 HD21 -0.22 -0.08 0.01 -0.04 7.03 6.69 3d78A1 ASN 41 HD22 -0.38 0.07 0.03 -0.04 7.74 7.42 3d78A1 GLU 42 H -0.03 0.46 0.12 -0.55 8.60 8.61 3d78A1 GLU 42 HA -0.04 0.26 0.78 -0.75 4.29 4.54 3d78A1 GLU 42 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 3d78A1 GLU 42 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 3d78A1 GLU 42 HG2 -0.02 0.08 -0.01 -0.04 2.34 2.35 3d78A1 GLU 42 HG3 -0.02 -0.05 -0.44 -0.04 2.34 1.79 3d78A1 PRO 43 HA 0.00 -0.10 0.39 -0.51 4.44 4.22 3d78A1 PRO 43 HB2 0.04 0.14 0.05 -0.04 2.28 2.47 3d78A1 PRO 43 HB3 0.02 0.02 0.09 -0.04 2.02 2.12 3d78A1 PRO 43 HG2 0.00 0.13 0.08 -0.04 2.03 2.20 3d78A1 PRO 43 HG3 -0.01 0.00 0.06 -0.04 2.03 2.04 3d78A1 PRO 43 HD2 -0.01 0.17 0.21 -0.04 3.68 4.01 3d78A1 PRO 43 HD3 -0.03 0.22 0.14 -0.04 3.65 3.94 3d78A1 SER 44 H 0.04 0.13 -0.29 -0.55 8.46 7.79 3d78A1 SER 44 HA 0.11 0.25 0.36 -0.75 4.49 4.46 3d78A1 SER 44 HB2 0.04 0.05 -0.10 -0.04 3.95 3.90 3d78A1 SER 44 HB3 0.05 0.08 0.08 -0.04 3.93 4.10 3d78A1 ILE 45 H 0.05 0.34 -0.22 -0.55 8.25 7.88 3d78A1 ILE 45 HA 0.12 0.20 1.00 -0.75 4.18 4.74 3d78A1 ILE 45 HB 0.05 -0.03 -0.02 -0.04 1.89 1.85 3d78A1 ILE 45 HG12 0.12 0.09 -0.03 -0.04 1.49 1.63 3d78A1 ILE 45 HG13 0.17 -0.03 -0.12 -0.04 1.21 1.19 3d78A1 ILE 45 HG23 0.09 0.00 0.13 -0.04 0.93 1.11 3d78A1 ILE 45 HD13 0.11 -0.02 -0.04 -0.04 0.88 0.89 3d78A1 THR 46 H 0.06 0.48 0.15 -0.55 8.28 8.42 3d78A1 THR 46 HA 0.12 0.11 0.31 -0.75 4.39 4.18 3d78A1 THR 46 HB 0.08 0.13 0.01 -0.04 4.32 4.51 3d78A1 THR 46 HG23 0.11 0.02 0.02 -0.04 1.22 1.33 3d78A1 CYS 47 H -0.02 0.52 0.03 -0.55 8.50 8.48 3d78A1 CYS 47 HA -0.04 -0.01 0.48 -0.75 4.58 4.25 3d78A1 CYS 47 HB2 -0.28 0.27 0.05 -0.04 2.97 2.97 3d78A1 CYS 47 HB3 -0.35 0.01 0.03 -0.04 2.97 2.62 3d78A1 TYR 48 H 0.01 0.19 -0.53 -0.55 8.29 7.42 3d78A1 TYR 48 HA -0.10 0.07 0.50 -0.75 4.56 4.28 3d78A1 TYR 48 HB2 0.03 0.17 0.07 -0.04 3.06 3.30 3d78A1 TYR 48 HB3 0.01 0.13 0.10 -0.04 2.98 3.19 3d78A1 TYR 48 HD2 0.08 0.05 -0.24 -0.04 7.15 7.00 3d78A1 TYR 48 HE2 0.05 -0.00 -0.04 -0.04 6.85 6.82 3d78A1 MET 49 H 0.11 0.52 -0.13 -0.55 8.47 8.42 3d78A1 MET 49 HA -0.16 0.00 0.49 -0.75 4.52 4.09 3d78A1 MET 49 HB2 0.08 0.12 0.14 -0.04 2.15 2.45 3d78A1 MET 49 HB3 0.03 -0.01 -0.02 -0.04 2.03 1.99 3d78A1 MET 49 HG2 0.13 -0.06 0.03 -0.04 2.63 2.68 3d78A1 MET 49 HG3 0.21 0.17 0.05 -0.04 2.56 2.95 3d78A1 MET 49 HE3 0.16 -0.00 -0.13 -0.04 2.10 2.08 3d78A1 TYR 50 H 0.07 0.47 -0.16 -0.55 8.29 8.12 3d78A1 TYR 50 HA -0.05 0.02 0.36 -0.75 4.56 4.14 3d78A1 TYR 50 HB2 -0.04 0.01 -0.01 -0.04 3.06 2.98 3d78A1 TYR 50 HB3 -0.09 0.07 0.10 -0.04 2.98 3.02 3d78A1 TYR 50 HD2 -0.02 0.06 -0.16 -0.04 7.15 6.99 3d78A1 TYR 50 HE2 0.00 0.01 -0.10 -0.04 6.85 6.72 3d78A1 CYS 51 H -0.03 0.61 -0.25 -0.55 8.50 8.27 3d78A1 CYS 51 HA -0.05 -0.02 0.35 -0.75 4.58 4.10 3d78A1 CYS 51 HB2 0.14 0.10 0.16 -0.04 2.97 3.32 3d78A1 CYS 51 HB3 -0.08 0.15 0.19 -0.04 2.97 3.18 3d78A1 LEU 52 H -0.29 0.51 -0.21 -0.55 8.37 7.83 3d78A1 LEU 52 HA -0.10 0.03 0.30 -0.75 4.35 3.82 3d78A1 LEU 52 HB2 -0.52 0.09 0.08 -0.04 1.64 1.25 3d78A1 LEU 52 HB3 -0.21 0.03 0.07 -0.04 1.64 1.49 3d78A1 LEU 52 HG 0.05 0.01 -0.05 -0.04 1.64 1.61 3d78A1 LEU 52 HD13 0.04 0.02 -0.13 -0.04 0.93 0.81 3d78A1 LEU 52 HD23 -0.11 -0.00 -0.03 -0.04 0.89 0.71 3d78A1 LEU 53 H -0.17 0.62 -0.09 -0.55 8.37 8.18 3d78A1 LEU 53 HA -0.02 0.02 0.38 -0.75 4.35 3.98 3d78A1 LEU 53 HB2 -0.21 0.13 0.12 -0.04 1.64 1.64 3d78A1 LEU 53 HB3 -0.10 -0.13 -0.12 -0.04 1.64 1.24 3d78A1 LEU 53 HG -0.09 0.07 0.04 -0.04 1.64 1.63 3d78A1 LEU 53 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 3d78A1 LEU 53 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 3d78A1 GLU 54 H -0.39 0.71 -0.17 -0.55 8.60 8.21 3d78A1 GLU 54 HA -0.21 0.04 0.41 -0.75 4.29 3.78 3d78A1 GLU 54 HB2 -0.86 0.03 0.03 -0.04 2.09 1.25 3d78A1 GLU 54 HB3 -0.29 0.09 0.06 -0.04 1.99 1.81 3d78A1 GLU 54 HG2 -0.12 0.06 0.00 -0.04 2.34 2.24 3d78A1 GLU 54 HG3 -0.06 -0.06 -0.08 -0.04 2.34 2.11 3d78A1 ALA 55 H -0.18 0.47 -0.26 -0.55 8.40 7.89 3d78A1 ALA 55 HA -0.23 0.00 0.39 -0.75 4.34 3.75 3d78A1 ALA 55 HB3 -0.35 0.03 0.11 -0.04 1.41 1.16 3d78A1 PHE 56 H -0.02 0.36 -0.40 -0.55 8.34 7.72 3d78A1 PHE 56 HA -0.04 0.17 0.81 -0.75 4.62 4.80 3d78A1 PHE 56 HB2 -0.06 0.05 0.11 -0.04 3.15 3.21 3d78A1 PHE 56 HB3 -0.03 -0.03 0.14 -0.04 3.06 3.10 3d78A1 PHE 56 HD2 -0.05 0.13 0.01 -0.04 7.28 7.33 3d78A1 PHE 56 HE2 -0.03 -0.05 -0.03 -0.04 7.38 7.23 3d78A1 PHE 56 HZ -0.01 0.16 -0.15 -0.04 7.32 7.28 3d78A1 SER 57 H -0.06 0.52 -0.29 -0.55 8.46 8.08 3d78A1 SER 57 HA -0.03 0.13 0.34 -0.75 4.49 4.17 3d78A1 SER 57 HB2 0.02 0.15 0.06 -0.04 3.95 4.14 3d78A1 SER 57 HB3 -0.00 -0.10 0.16 -0.04 3.93 3.95 3d78A1 LEU 58 H 0.02 0.45 -0.27 -0.55 8.37 8.02 3d78A1 LEU 58 HA 0.01 0.02 0.42 -0.75 4.35 4.05 3d78A1 LEU 58 HB2 -0.01 0.01 0.05 -0.04 1.64 1.65 3d78A1 LEU 58 HB3 -0.00 -0.08 0.02 -0.04 1.64 1.53 3d78A1 LEU 58 HG 0.08 0.13 -0.14 -0.04 1.64 1.67 3d78A1 LEU 58 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.87 3d78A1 LEU 58 HD23 0.02 -0.02 -0.15 -0.04 0.89 0.70 3d78A1 VAL 59 H -0.06 0.25 -0.32 -0.55 8.24 7.56 3d78A1 VAL 59 HA -0.00 0.30 0.66 -0.75 4.13 4.34 3d78A1 VAL 59 HB 0.05 -0.12 -0.19 -0.04 2.12 1.81 3d78A1 VAL 59 HG13 -0.01 -0.02 -0.40 -0.04 0.97 0.51 3d78A1 VAL 59 HG23 -0.23 -0.01 -0.25 -0.04 0.95 0.42 3d78A1 ASP 60 H 0.03 0.33 0.10 -0.55 8.40 8.32 3d78A1 ASP 60 HA 0.02 0.28 0.77 -0.75 4.63 4.94 3d78A1 ASP 60 HB2 0.03 -0.07 0.19 -0.04 2.71 2.82 3d78A1 ASP 60 HB3 0.02 0.13 0.06 -0.04 2.70 2.87 3d78A1 ASP 61 H 0.05 0.20 0.13 -0.55 8.40 8.23 3d78A1 ASP 61 HA 0.16 0.14 0.34 -0.75 4.63 4.51 3d78A1 ASP 61 HB2 0.04 -0.01 0.10 -0.04 2.71 2.79 3d78A1 ASP 61 HB3 0.04 0.04 0.06 -0.04 2.70 2.80 3d78A1 GLU 62 H 0.06 -0.00 -0.40 -0.55 8.60 7.71 3d78A1 GLU 62 HA 0.00 0.23 0.78 -0.75 4.29 4.54 3d78A1 GLU 62 HB2 0.02 -0.05 -0.02 -0.04 2.09 2.00 3d78A1 GLU 62 HB3 0.01 0.06 0.10 -0.04 1.99 2.12 3d78A1 GLU 62 HG2 -0.00 0.07 -0.04 -0.04 2.34 2.33 3d78A1 GLU 62 HG3 0.01 -0.09 -0.22 -0.04 2.34 2.01 3d78A1 ALA 63 H 0.17 0.57 -0.24 -0.55 8.40 8.35 3d78A1 ALA 63 HA 0.25 0.09 0.18 -0.75 4.34 4.11 3d78A1 ALA 63 HB3 0.09 0.02 -0.07 -0.04 1.41 1.41 3d78A1 ASN 64 H 0.05 -0.07 -0.33 -0.55 8.53 7.64 3d78A1 ASN 64 HA 0.02 0.11 0.84 -0.75 4.76 4.97 3d78A1 ASN 64 HB2 0.02 -0.12 0.04 -0.04 2.88 2.78 3d78A1 ASN 64 HB3 0.01 0.11 0.02 -0.04 2.79 2.89 3d78A1 ASN 64 HD21 0.01 0.07 -0.06 -0.04 7.03 7.01 3d78A1 ASN 64 HD22 0.01 -0.10 -0.06 -0.04 7.74 7.56 3d78A1 VAL 65 H 0.01 0.10 0.15 -0.55 8.24 7.95 3d78A1 VAL 65 HA 0.00 0.31 0.66 -0.75 4.13 4.36 3d78A1 VAL 65 HB -0.00 -0.05 0.10 -0.04 2.12 2.12 3d78A1 VAL 65 HG13 -0.00 -0.01 -0.24 -0.04 0.97 0.68 3d78A1 VAL 65 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.90 3d78A1 ASP 66 H 0.00 0.77 0.25 -0.55 8.40 8.88 3d78A1 ASP 66 HA 0.00 0.09 0.79 -0.75 4.63 4.77 3d78A1 ASP 66 HB2 0.01 0.09 0.04 -0.04 2.71 2.81 3d78A1 ASP 66 HB3 0.01 0.07 0.23 -0.04 2.70 2.96 3d78A1 GLU 67 H 0.00 0.27 0.05 -0.55 8.60 8.38 3d78A1 GLU 67 HA 0.00 0.08 0.26 -0.75 4.29 3.88 3d78A1 GLU 67 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.11 3d78A1 GLU 67 HB3 -0.00 0.03 -0.06 -0.04 1.99 1.92 3d78A1 GLU 67 HG2 -0.00 -0.01 -0.04 -0.04 2.34 2.24 3d78A1 GLU 67 HG3 -0.00 0.05 0.00 -0.04 2.34 2.35 3d78A1 ASP 68 H 0.00 0.10 -0.13 -0.55 8.40 7.83 3d78A1 ASP 68 HA 0.00 0.11 0.43 -0.75 4.63 4.42 3d78A1 ASP 68 HB2 0.01 -0.03 0.05 -0.04 2.71 2.69 3d78A1 ASP 68 HB3 0.01 0.08 -0.04 -0.04 2.70 2.70 3d78A1 ILE 69 H 0.01 0.10 -0.27 -0.55 8.25 7.55 3d78A1 ILE 69 HA 0.02 0.10 0.33 -0.75 4.18 3.87 3d78A1 ILE 69 HB 0.02 0.06 0.09 -0.04 1.89 2.01 3d78A1 ILE 69 HG12 0.02 0.02 -0.02 -0.04 1.49 1.47 3d78A1 ILE 69 HG13 0.01 -0.16 -0.00 -0.04 1.21 1.01 3d78A1 ILE 69 HG23 0.04 0.03 -0.15 -0.04 0.93 0.80 3d78A1 ILE 69 HD13 0.01 0.03 0.02 -0.04 0.88 0.91 3d78A1 MET 70 H 0.01 0.44 -0.13 -0.55 8.47 8.25 3d78A1 MET 70 HA 0.02 0.00 0.45 -0.75 4.52 4.23 3d78A1 MET 70 HB2 0.01 0.00 0.09 -0.04 2.15 2.20 3d78A1 MET 70 HB3 0.01 0.02 0.13 -0.04 2.03 2.15 3d78A1 MET 70 HG2 0.01 -0.04 -0.07 -0.04 2.63 2.49 3d78A1 MET 70 HG3 0.02 0.01 -0.27 -0.04 2.56 2.28 3d78A1 MET 70 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.02 3d78A1 LEU 71 H 0.00 0.65 -0.11 -0.55 8.37 8.37 3d78A1 LEU 71 HA -0.00 0.01 0.41 -0.75 4.35 4.01 3d78A1 LEU 71 HB2 -0.00 0.06 0.12 -0.04 1.64 1.78 3d78A1 LEU 71 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 3d78A1 LEU 71 HG -0.01 0.03 0.04 -0.04 1.64 1.66 3d78A1 LEU 71 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 3d78A1 LEU 71 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 3d78A1 GLY 72 H 0.01 0.48 -0.21 -0.55 8.43 8.17 3d78A1 GLY 72 HA2 0.01 -0.02 0.45 -0.51 4.01 3.94 3d78A1 GLY 72 HA3 0.01 -0.00 0.29 -0.51 4.01 3.80 3d78A1 LEU 73 H 0.02 0.28 -0.32 -0.55 8.37 7.80 3d78A1 LEU 73 HA 0.01 0.03 0.42 -0.75 4.35 4.05 3d78A1 LEU 73 HB2 -0.01 0.04 0.08 -0.04 1.64 1.71 3d78A1 LEU 73 HB3 0.01 0.03 0.09 -0.04 1.64 1.73 3d78A1 LEU 73 HG -0.02 -0.02 -0.07 -0.04 1.64 1.49 3d78A1 LEU 73 HD13 -0.09 -0.01 0.03 -0.04 0.93 0.82 3d78A1 LEU 73 HD23 -0.17 -0.02 -0.03 -0.04 0.89 0.63 3d78A1 LEU 74 H 0.03 0.29 -0.10 -0.55 8.37 8.04 3d78A1 LEU 74 HA 0.15 0.03 0.44 -0.75 4.35 4.21 3d78A1 LEU 74 HB2 -0.00 0.04 0.07 -0.04 1.64 1.71 3d78A1 LEU 74 HB3 -0.06 -0.05 -0.04 -0.04 1.64 1.45 3d78A1 LEU 74 HG 0.07 0.08 0.04 -0.04 1.64 1.79 3d78A1 LEU 74 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.73 3d78A1 LEU 74 HD23 0.18 -0.00 -0.01 -0.04 0.89 1.02 3d78A1 PRO 75 HA 0.04 0.14 0.48 -0.51 4.44 4.59 3d78A1 PRO 75 HB2 0.04 -0.18 0.05 -0.04 2.28 2.15 3d78A1 PRO 75 HB3 0.10 0.10 0.17 -0.04 2.02 2.35 3d78A1 PRO 75 HG2 -0.06 -0.12 0.04 -0.04 2.03 1.86 3d78A1 PRO 75 HG3 0.37 0.25 0.10 -0.04 2.03 2.70 3d78A1 PRO 75 HD2 0.07 0.05 0.19 -0.04 3.68 3.95 3d78A1 PRO 75 HD3 0.30 0.21 0.23 -0.04 3.65 4.35 3d78A1 ASP 76 H 0.01 0.17 0.19 -0.55 8.40 8.22 3d78A1 ASP 76 HA -0.02 0.14 0.32 -0.75 4.63 4.31 3d78A1 ASP 76 HB2 -0.01 -0.03 0.13 -0.04 2.71 2.77 3d78A1 ASP 76 HB3 -0.01 0.01 0.07 -0.04 2.70 2.72 3d78A1 GLN 77 H -0.02 0.08 -0.26 -0.55 8.47 7.72 3d78A1 GLN 77 HA -0.05 0.05 0.35 -0.75 4.36 3.96 3d78A1 GLN 77 HB2 -0.02 0.01 0.08 -0.04 2.15 2.18 3d78A1 GLN 77 HB3 -0.04 0.01 0.01 -0.04 2.02 1.97 3d78A1 GLN 77 HG2 -0.14 0.02 -0.30 -0.04 2.40 1.93 3d78A1 GLN 77 HG3 -0.05 -0.01 0.04 -0.04 2.39 2.32 3d78A1 GLN 77 HE21 0.06 0.01 -0.03 -0.04 6.97 6.97 3d78A1 GLN 77 HE22 -0.04 -0.02 -0.04 -0.04 7.69 7.56 3d78A1 LEU 78 H -0.14 0.54 -0.43 -0.55 8.37 7.80 3d78A1 LEU 78 HA -0.24 0.14 0.78 -0.75 4.35 4.28 3d78A1 LEU 78 HB2 -0.35 0.14 0.01 -0.04 1.64 1.40 3d78A1 LEU 78 HB3 -0.36 -0.07 0.08 -0.04 1.64 1.25 3d78A1 LEU 78 HG -1.63 0.07 -0.03 -0.04 1.64 0.02 3d78A1 LEU 78 HD13 -0.60 0.00 -0.03 -0.04 0.93 0.26 3d78A1 LEU 78 HD23 -0.59 -0.00 -0.25 -0.04 0.89 -0.00 3d78A1 GLN 79 H -0.08 0.53 -0.16 -0.55 8.47 8.21 3d78A1 GLN 79 HA -0.06 0.06 0.21 -0.75 4.36 3.82 3d78A1 GLN 79 HB2 -0.04 0.00 0.15 -0.04 2.15 2.23 3d78A1 GLN 79 HB3 -0.03 -0.05 0.01 -0.04 2.02 1.91 3d78A1 GLN 79 HG2 -0.04 0.10 0.12 -0.04 2.40 2.54 3d78A1 GLN 79 HG3 -0.02 -0.05 0.06 -0.04 2.39 2.33 3d78A1 GLN 79 HE21 -0.01 0.50 0.04 -0.04 6.97 7.45 3d78A1 GLN 79 HE22 -0.03 0.14 -0.38 -0.04 7.69 7.37 3d78A1 GLU 80 H -0.06 0.20 -0.11 -0.55 8.60 8.09 3d78A1 GLU 80 HA -0.03 0.07 0.39 -0.75 4.29 3.96 3d78A1 GLU 80 HB2 -0.03 0.03 0.09 -0.04 2.09 2.13 3d78A1 GLU 80 HB3 -0.05 0.02 0.08 -0.04 1.99 2.00 3d78A1 GLU 80 HG2 -0.03 0.01 -0.19 -0.04 2.34 2.09 3d78A1 GLU 80 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 3d78A1 ARG 81 H -0.08 0.15 -0.18 -0.55 8.46 7.80 3d78A1 ARG 81 HA -0.04 0.07 0.40 -0.75 4.34 4.01 3d78A1 ARG 81 HB2 -0.13 0.06 0.10 -0.04 1.90 1.89 3d78A1 ARG 81 HB3 -0.07 0.02 -0.00 -0.04 1.80 1.70 3d78A1 ARG 81 HG2 -0.05 0.01 0.02 -0.04 1.67 1.61 3d78A1 ARG 81 HG3 -0.07 -0.02 0.05 -0.04 1.67 1.58 3d78A1 ARG 81 HD2 -0.07 0.01 0.01 -0.04 3.22 3.14 3d78A1 ARG 81 HD3 -0.14 0.03 0.01 -0.04 3.22 3.08 3d78A1 ALA 82 H -0.09 0.70 -0.16 -0.55 8.40 8.31 3d78A1 ALA 82 HA -0.03 0.02 0.36 -0.75 4.34 3.93 3d78A1 ALA 82 HB3 -0.06 0.02 0.04 -0.04 1.41 1.37 3d78A1 GLN 83 H -0.04 0.63 -0.14 -0.55 8.47 8.38 3d78A1 GLN 83 HA -0.02 0.00 0.36 -0.75 4.36 3.95 3d78A1 GLN 83 HB2 -0.02 0.00 0.14 -0.04 2.15 2.23 3d78A1 GLN 83 HB3 -0.02 0.00 0.09 -0.04 2.02 2.05 3d78A1 GLN 83 HG2 -0.01 0.00 -0.05 -0.04 2.40 2.29 3d78A1 GLN 83 HG3 -0.01 0.00 0.06 -0.04 2.39 2.40 3d78A1 GLN 83 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 3d78A1 GLN 83 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.61 3d78A1 SER 84 H -0.02 0.46 -0.28 -0.55 8.46 8.07 3d78A1 SER 84 HA -0.01 0.04 0.41 -0.75 4.49 4.17 3d78A1 SER 84 HB2 -0.02 0.02 0.12 -0.04 3.95 4.03 3d78A1 SER 84 HB3 -0.02 0.15 0.18 -0.04 3.93 4.20 3d78A1 VAL 85 H -0.02 0.58 -0.01 -0.55 8.24 8.24 3d78A1 VAL 85 HA -0.01 0.06 0.43 -0.75 4.13 3.85 3d78A1 VAL 85 HB -0.00 0.06 0.15 -0.04 2.12 2.29 3d78A1 VAL 85 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.74 3d78A1 VAL 85 HG23 0.01 0.05 0.05 -0.04 0.95 1.01 3d78A1 MET 86 H -0.01 0.62 -0.17 -0.55 8.47 8.36 3d78A1 MET 86 HA -0.02 0.00 0.37 -0.75 4.52 4.12 3d78A1 MET 86 HB2 -0.01 0.10 0.08 -0.04 2.15 2.28 3d78A1 MET 86 HB3 -0.01 0.00 -0.04 -0.04 2.03 1.94 3d78A1 MET 86 HG2 -0.01 0.00 -0.03 -0.04 2.63 2.55 3d78A1 MET 86 HG3 -0.01 0.00 0.03 -0.04 2.56 2.54 3d78A1 MET 86 HE3 -0.00 -0.03 -0.16 -0.04 2.10 1.87 3d78A1 GLY 87 H -0.01 0.48 -0.21 -0.55 8.43 8.14 3d78A1 GLY 87 HA2 -0.01 0.01 0.48 -0.51 4.01 3.97 3d78A1 GLY 87 HA3 -0.01 0.05 0.35 -0.51 4.01 3.89 3d78A1 LYS 88 H -0.02 0.31 -0.31 -0.55 8.42 7.84 3d78A1 LYS 88 HA -0.02 0.06 0.31 -0.75 4.32 3.92 3d78A1 LYS 88 HB2 -0.02 0.08 0.11 -0.04 1.87 2.00 3d78A1 LYS 88 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.71 3d78A1 LYS 88 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.37 3d78A1 LYS 88 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.38 3d78A1 LYS 88 HD2 -0.01 -0.07 -0.06 -0.04 1.69 1.51 3d78A1 LYS 88 HD3 -0.01 0.01 -0.11 -0.04 1.68 1.53 3d78A1 LYS 88 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3d78A1 LYS 88 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 3d78A1 CYS 89 H -0.02 0.16 -0.20 -0.55 8.50 7.89 3d78A1 CYS 89 HA -0.04 0.18 0.75 -0.75 4.58 4.71 3d78A1 CYS 89 HB2 -0.04 0.00 -0.04 -0.04 2.97 2.85 3d78A1 CYS 89 HB3 -0.07 -0.09 0.04 -0.04 2.97 2.81 3d78A1 LEU 90 H -0.02 0.50 0.01 -0.55 8.37 8.31 3d78A1 LEU 90 HA -0.02 0.08 0.77 -0.75 4.35 4.43 3d78A1 LEU 90 HB2 -0.01 0.16 0.07 -0.04 1.64 1.81 3d78A1 LEU 90 HB3 -0.01 -0.12 0.07 -0.04 1.64 1.54 3d78A1 LEU 90 HG -0.02 -0.02 -0.14 -0.04 1.64 1.41 3d78A1 LEU 90 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 3d78A1 LEU 90 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 3d78A1 PRO 91 HA -0.01 -0.08 0.42 -0.51 4.44 4.25 3d78A1 PRO 91 HB2 -0.00 0.17 -0.02 -0.04 2.28 2.39 3d78A1 PRO 91 HB3 -0.00 -0.05 0.12 -0.04 2.02 2.05 3d78A1 PRO 91 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 3d78A1 PRO 91 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.05 3d78A1 PRO 91 HD2 -0.01 0.13 0.10 -0.04 3.68 3.86 3d78A1 PRO 91 HD3 -0.01 0.08 0.34 -0.04 3.65 4.02 3d78A1 THR 92 H -0.01 -0.04 0.22 -0.55 8.28 7.90 3d78A1 THR 92 HA -0.02 0.18 0.60 -0.75 4.39 4.39 3d78A1 THR 92 HB -0.00 -0.01 0.10 -0.04 4.32 4.37 3d78A1 THR 92 HG23 -0.01 0.00 0.15 -0.04 1.22 1.33 3d78A1 SER 93 H -0.01 0.26 0.25 -0.55 8.46 8.42 3d78A1 SER 93 HA -0.01 0.00 0.51 -0.75 4.49 4.24 3d78A1 SER 93 HB2 -0.01 0.00 0.05 -0.04 3.95 3.95 3d78A1 SER 93 HB3 -0.01 0.15 -0.11 -0.04 3.93 3.92 3d78A1 GLY 94 H -0.00 0.34 0.13 -0.55 8.43 8.36 3d78A1 GLY 94 HA2 0.00 0.07 0.33 -0.51 4.01 3.91 3d78A1 GLY 94 HA3 0.00 0.06 0.31 -0.51 4.01 3.87 3d78A1 SER 95 H -0.01 0.11 0.12 -0.55 8.46 8.13 3d78A1 SER 95 HA -0.01 0.17 0.56 -0.75 4.49 4.45 3d78A1 SER 95 HB2 -0.02 0.05 0.04 -0.04 3.95 3.98 3d78A1 SER 95 HB3 -0.01 0.05 0.10 -0.04 3.93 4.02 3d78A1 ASP 96 H -0.02 0.01 -0.03 -0.55 8.40 7.80 3d78A1 ASP 96 HA -0.05 0.29 0.46 -0.75 4.63 4.58 3d78A1 ASP 96 HB2 -0.06 0.00 0.17 -0.04 2.71 2.78 3d78A1 ASP 96 HB3 -0.04 0.18 -0.08 -0.04 2.70 2.72 3d78A1 ASN 97 H -0.14 0.24 0.08 -0.55 8.53 8.17 3d78A1 ASN 97 HA -0.10 0.19 0.20 -0.75 4.76 4.29 3d78A1 ASN 97 HB2 -0.46 -0.02 0.08 -0.04 2.88 2.44 3d78A1 ASN 97 HB3 -0.87 0.04 -0.09 -0.04 2.79 1.82 3d78A1 ASN 97 HD21 -0.12 0.58 -0.01 -0.04 7.03 7.44 3d78A1 ASN 97 HD22 -0.65 -0.04 -0.05 -0.04 7.74 6.95 3d78A1 CYS 98 H -0.12 0.09 -0.16 -0.55 8.50 7.76 3d78A1 CYS 98 HA -0.00 0.19 0.32 -0.75 4.58 4.33 3d78A1 CYS 98 HB2 -0.04 -0.01 -0.00 -0.04 2.97 2.88 3d78A1 CYS 98 HB3 -0.01 -0.06 -0.16 -0.04 2.97 2.70 3d78A1 ASN 99 H -0.02 0.04 -0.22 -0.55 8.53 7.78 3d78A1 ASN 99 HA 0.05 0.08 0.52 -0.75 4.76 4.65 3d78A1 ASN 99 HB2 -0.01 -0.18 0.11 -0.04 2.88 2.75 3d78A1 ASN 99 HB3 0.02 0.05 0.04 -0.04 2.79 2.86 3d78A1 ASN 99 HD21 -0.05 0.11 -0.01 -0.04 7.03 7.04 3d78A1 ASN 99 HD22 -0.03 -0.09 -0.00 -0.04 7.74 7.58 3d78A1 LYS 100 H -0.00 0.51 -0.31 -0.55 8.42 8.07 3d78A1 LYS 100 HA 0.01 0.17 0.36 -0.75 4.32 4.10 3d78A1 LYS 100 HB2 0.01 0.10 0.05 -0.04 1.87 1.99 3d78A1 LYS 100 HB3 0.01 0.03 -0.07 -0.04 1.79 1.72 3d78A1 LYS 100 HG2 -0.00 -0.17 -0.55 -0.04 1.46 0.69 3d78A1 LYS 100 HG3 -0.01 0.03 -0.27 -0.04 1.46 1.17 3d78A1 LYS 100 HD2 -0.01 -0.03 -0.26 -0.04 1.69 1.35 3d78A1 LYS 100 HD3 0.01 0.05 -0.23 -0.04 1.68 1.46 3d78A1 LYS 100 HE2 -0.01 -0.09 -0.15 -0.04 2.99 2.70 3d78A1 LYS 100 HE3 -0.01 0.02 -0.27 -0.04 2.99 2.69 3d78A1 ILE 101 H 0.05 0.36 -0.24 -0.55 8.25 7.87 3d78A1 ILE 101 HA 0.00 0.07 0.46 -0.75 4.18 3.95 3d78A1 ILE 101 HB 0.08 0.08 0.16 -0.04 1.89 2.16 3d78A1 ILE 101 HG12 0.16 0.24 0.08 -0.04 1.49 1.92 3d78A1 ILE 101 HG13 0.19 -0.08 -0.04 -0.04 1.21 1.24 3d78A1 ILE 101 HG23 0.03 -0.03 -0.12 -0.04 0.93 0.77 3d78A1 ILE 101 HD13 0.07 -0.01 -0.11 -0.04 0.88 0.79 3d78A1 TYR 102 H 0.13 0.55 -0.02 -0.55 8.29 8.40 3d78A1 TYR 102 HA -0.07 0.01 0.45 -0.75 4.56 4.19 3d78A1 TYR 102 HB2 -0.02 -0.08 0.09 -0.04 3.06 3.01 3d78A1 TYR 102 HB3 -0.03 0.08 0.19 -0.04 2.98 3.18 3d78A1 TYR 102 HD2 -0.02 0.02 -0.14 -0.04 7.15 6.97 3d78A1 TYR 102 HE2 -0.00 0.03 -0.28 -0.04 6.85 6.56 3d78A1 ASN 103 H 0.06 0.65 -0.14 -0.55 8.53 8.55 3d78A1 ASN 103 HA -0.17 -0.01 0.34 -0.75 4.76 4.16 3d78A1 ASN 103 HB2 -0.02 0.12 0.27 -0.04 2.88 3.21 3d78A1 ASN 103 HB3 -0.04 -0.01 0.11 -0.04 2.79 2.81 3d78A1 ASN 103 HD21 0.04 -0.23 0.05 -0.04 7.03 6.86 3d78A1 ASN 103 HD22 0.02 0.51 0.27 -0.04 7.74 8.50 3d78A1 LEU 104 H -0.10 0.48 -0.14 -0.55 8.37 8.07 3d78A1 LEU 104 HA -0.14 0.10 0.50 -0.75 4.35 4.06 3d78A1 LEU 104 HB2 -0.07 0.02 0.17 -0.04 1.64 1.73 3d78A1 LEU 104 HB3 -0.10 0.05 0.23 -0.04 1.64 1.78 3d78A1 LEU 104 HG -0.13 -0.02 -0.25 -0.04 1.64 1.20 3d78A1 LEU 104 HD13 -0.07 -0.00 -0.03 -0.04 0.93 0.78 3d78A1 LEU 104 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.75 3d78A1 ALA 105 H -0.32 0.69 -0.07 -0.55 8.40 8.15 3d78A1 ALA 105 HA -0.87 -0.04 0.32 -0.75 4.34 3.00 3d78A1 ALA 105 HB3 -0.90 0.01 0.06 -0.04 1.41 0.53 3d78A1 LYS 106 H -0.58 0.61 -0.14 -0.55 8.42 7.76 3d78A1 LYS 106 HA -0.39 0.01 0.42 -0.75 4.32 3.61 3d78A1 LYS 106 HB2 -0.35 0.11 0.11 -0.04 1.87 1.70 3d78A1 LYS 106 HB3 -0.24 -0.03 0.01 -0.04 1.79 1.49 3d78A1 LYS 106 HG2 -1.11 0.20 0.03 -0.04 1.46 0.53 3d78A1 LYS 106 HG3 -0.67 -0.07 -0.04 -0.04 1.46 0.63 3d78A1 LYS 106 HD2 -0.32 -0.01 -0.04 -0.04 1.69 1.28 3d78A1 LYS 106 HD3 -0.39 -0.04 -0.07 -0.04 1.68 1.13 3d78A1 LYS 106 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 3d78A1 LYS 106 HE3 -0.11 0.02 0.01 -0.04 2.99 2.87 3d78A1 CYS 107 H -0.27 0.52 -0.19 -0.55 8.50 8.01 3d78A1 CYS 107 HA -0.12 0.01 0.42 -0.75 4.58 4.14 3d78A1 CYS 107 HB2 -0.12 0.06 0.17 -0.04 2.97 3.04 3d78A1 CYS 107 HB3 -0.15 0.09 0.20 -0.04 2.97 3.07 3d78A1 VAL 108 H -0.32 0.55 -0.13 -0.55 8.24 7.78 3d78A1 VAL 108 HA -0.06 0.00 0.37 -0.75 4.13 3.69 3d78A1 VAL 108 HB -0.45 0.07 0.10 -0.04 2.12 1.79 3d78A1 VAL 108 HG13 0.19 -0.01 -0.11 -0.04 0.97 1.00 3d78A1 VAL 108 HG23 -0.09 0.04 -0.05 -0.04 0.95 0.81 3d78A1 GLN 109 H -0.44 0.59 -0.18 -0.55 8.47 7.89 3d78A1 GLN 109 HA 0.43 -0.06 0.12 -0.75 4.36 4.10 3d78A1 GLN 109 HB2 0.19 -0.02 0.09 -0.04 2.15 2.37 3d78A1 GLN 109 HB3 -0.09 0.13 0.14 -0.04 2.02 2.15 3d78A1 GLN 109 HG2 0.20 -0.04 -0.01 -0.04 2.40 2.51 3d78A1 GLN 109 HG3 0.15 0.03 -0.22 -0.04 2.39 2.30 3d78A1 GLN 109 HE21 0.16 -0.00 0.04 -0.04 6.97 7.12 3d78A1 GLN 109 HE22 0.16 0.02 0.03 -0.04 7.69 7.85 3d78A1 GLU 110 H -0.05 0.36 -0.49 -0.55 8.60 7.88 3d78A1 GLU 110 HA 0.03 0.02 0.35 -0.75 4.29 3.94 3d78A1 GLU 110 HB2 -0.03 0.02 0.11 -0.04 2.09 2.15 3d78A1 GLU 110 HB3 -0.02 0.12 0.12 -0.04 1.99 2.16 3d78A1 GLU 110 HG2 0.00 -0.01 -0.25 -0.04 2.34 2.05 3d78A1 GLU 110 HG3 0.00 -0.04 0.04 -0.04 2.34 2.31 3d78A1 SER 111 H 0.02 0.26 -0.09 -0.55 8.46 8.11 3d78A1 SER 111 HA 0.03 0.10 0.74 -0.75 4.49 4.60 3d78A1 SER 111 HB2 0.01 -0.06 0.06 -0.04 3.95 3.93 3d78A1 SER 111 HB3 0.01 -0.01 0.03 -0.04 3.93 3.92 3d78A1 ALA 112 H 0.09 0.61 -0.03 -0.55 8.40 8.52 3d78A1 ALA 112 HA 0.08 0.14 0.79 -0.75 4.34 4.61 3d78A1 ALA 112 HB3 0.07 -0.02 0.01 -0.04 1.41 1.44 3d78A1 PRO 113 HA 0.46 0.02 0.30 -0.51 4.44 4.70 3d78A1 PRO 113 HB2 0.10 0.02 0.02 -0.04 2.28 2.39 3d78A1 PRO 113 HB3 0.19 0.13 0.14 -0.04 2.02 2.45 3d78A1 PRO 113 HG2 0.09 -0.06 0.07 -0.04 2.03 2.08 3d78A1 PRO 113 HG3 0.09 0.09 0.04 -0.04 2.03 2.20 3d78A1 PRO 113 HD2 0.09 0.13 0.07 -0.04 3.68 3.93 3d78A1 PRO 113 HD3 0.11 0.31 -0.34 -0.04 3.65 3.69 3d78A1 ASP 114 H 0.14 0.08 -0.32 -0.55 8.40 7.75 3d78A1 ASP 114 HA 0.10 0.22 0.48 -0.75 4.63 4.68 3d78A1 ASP 114 HB2 0.26 -0.05 0.10 -0.04 2.71 2.98 3d78A1 ASP 114 HB3 0.11 0.02 0.05 -0.04 2.70 2.84 3d78A1 VAL 115 H 0.27 0.51 -0.31 -0.55 8.24 8.16 3d78A1 VAL 115 HA 0.34 0.08 0.57 -0.75 4.13 4.37 3d78A1 VAL 115 HB 0.20 0.18 0.05 -0.04 2.12 2.51 3d78A1 VAL 115 HG13 0.10 -0.03 -0.12 -0.04 0.97 0.88 3d78A1 VAL 115 HG23 -0.02 -0.03 -0.10 -0.04 0.95 0.76 3d78A1 TRP 116 H 0.51 0.24 -0.10 -0.55 7.97 8.07 3d78A1 TRP 116 HA 0.17 0.15 0.96 -0.75 4.62 5.15 3d78A1 TRP 116 HB2 0.01 0.00 0.07 -0.04 3.23 3.27 3d78A1 TRP 116 HB3 0.05 -0.05 -0.04 -0.04 3.23 3.15 3d78A1 TRP 116 HD1 0.07 0.04 -0.12 -0.04 7.22 7.18 3d78A1 TRP 116 HE1 0.03 -0.04 0.03 -0.04 10.20 10.18 3d78A1 TRP 116 HE3 -0.02 0.00 -0.16 -0.04 7.59 7.37 3d78A1 TRP 116 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.38 3d78A1 TRP 116 HZ3 0.02 -0.09 -0.14 -0.04 7.13 6.87 3d78A1 TRP 116 HH2 0.02 -0.10 -0.08 -0.04 7.19 6.99 3d78A1 PHE 117 H -0.09 0.32 0.17 -0.55 8.34 8.19 3d78A1 PHE 117 HA -0.51 0.16 0.28 -0.75 4.62 3.79 3d78A1 PHE 117 HB2 -0.23 0.04 0.09 -0.04 3.15 3.01 3d78A1 PHE 117 HB3 -0.24 0.19 -0.10 -0.04 3.06 2.87 3d78A1 PHE 117 HD2 -0.08 0.09 -0.43 -0.04 7.28 6.83 3d78A1 PHE 117 HE2 -0.14 -0.01 -0.15 -0.04 7.38 7.04 3d78A1 PHE 117 HZ -0.25 -0.02 -0.10 -0.04 7.32 6.90 3d78A1 VAL 118 H -0.01 0.31 0.10 -0.55 8.24 8.09 3d78A1 VAL 118 HA -0.09 0.10 0.82 -0.75 4.13 4.21 3d78A1 VAL 118 HB 0.06 0.11 0.09 -0.04 2.12 2.33 3d78A1 VAL 118 HG13 0.24 -0.02 -0.06 -0.04 0.97 1.09 3d78A1 VAL 118 HG23 0.16 0.00 -0.18 -0.04 0.95 0.90 3d78A1 ILE 119 H 0.06 0.11 -0.02 -0.55 8.25 7.85 3d78A1 ILE 119 HA 0.14 0.32 0.69 -0.75 4.18 4.58 3d78A1 ILE 119 HB 0.15 0.07 -0.20 -0.04 1.89 1.87 3d78A1 ILE 119 HG12 -0.08 0.01 -0.10 -0.04 1.49 1.27 3d78A1 ILE 119 HG13 0.09 -0.04 -0.03 -0.04 1.21 1.19 3d78A1 ILE 119 HG23 -0.02 -0.00 -0.03 -0.04 0.93 0.84 3d78A1 ILE 119 HD13 0.21 0.02 -0.01 -0.04 0.88 1.06