============================================================================= 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 1 1.040 19.842 20.974 0.313 -99.200 -91.000 TRP6 1 1.020 20.387 18.678 0.323 -99.200 -91.000 PHE 7 1.000 20.014 17.288 -9.214 -99.200 -91.000 HIS 21 0.900 4.490 5.941 -7.288 -99.200 -91.000 TYR 45 0.840 9.349 11.895 -7.721 -99.200 -91.000 TYR 47 0.840 7.534 4.643 0.580 -99.200 -91.000 PHE 53 1.000 17.507 8.834 -3.822 -99.200 -91.000 TYR 99 0.840 0.088 16.344 2.677 -99.200 -91.000 TRP 113 1.040 10.397 17.680 1.600 -99.200 -91.000 TRP6 113 1.020 10.708 15.785 3.017 -99.200 -91.000 PHE 114 1.000 16.073 20.136 -4.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d76A1 TRP 4 HA -0.09 -0.06 0.13 -0.75 4.62 3.85 3d76A1 TRP 4 HB2 -0.07 -0.07 0.05 -0.04 3.23 3.10 3d76A1 TRP 4 HB3 -0.07 -0.01 0.05 -0.04 3.23 3.16 3d76A1 TRP 4 HD1 -0.05 0.06 0.02 -0.04 7.22 7.21 3d76A1 TRP 4 HE1 0.02 0.13 -0.02 -0.04 10.20 10.29 3d76A1 TRP 4 HE3 -0.08 -0.06 -0.33 -0.04 7.59 7.08 3d76A1 TRP 4 HZ2 -0.04 0.08 0.03 -0.04 7.44 7.47 3d76A1 TRP 4 HZ3 -0.09 0.17 0.07 -0.04 7.13 7.24 3d76A1 TRP 4 HH2 -0.08 0.03 -0.06 -0.04 7.19 7.04 3d76A1 VAL 5 H -1.03 0.18 0.04 -0.55 8.24 6.88 3d76A1 VAL 5 HA -0.38 0.10 0.35 -0.75 4.13 3.45 3d76A1 VAL 5 HB -0.29 -0.06 0.02 -0.04 2.12 1.76 3d76A1 VAL 5 HG13 -0.47 0.01 -0.10 -0.04 0.97 0.37 3d76A1 VAL 5 HG23 -1.25 0.02 -0.02 -0.04 0.95 -0.34 3d76A1 PRO 6 HA 0.04 0.23 0.68 -0.51 4.44 4.88 3d76A1 PRO 6 HB2 0.03 -0.12 0.04 -0.04 2.28 2.18 3d76A1 PRO 6 HB3 0.05 0.11 0.14 -0.04 2.02 2.28 3d76A1 PRO 6 HG2 -0.00 -0.16 0.15 -0.04 2.03 1.98 3d76A1 PRO 6 HG3 0.06 0.13 0.12 -0.04 2.03 2.29 3d76A1 PRO 6 HD2 -0.06 0.03 0.26 -0.04 3.68 3.87 3d76A1 PRO 6 HD3 0.16 0.30 0.26 -0.04 3.65 4.33 3d76A1 PRO 7 HA 0.23 0.14 -0.05 -0.51 4.44 4.24 3d76A1 PRO 7 HB2 0.02 0.00 0.07 -0.04 2.28 2.34 3d76A1 PRO 7 HB3 -0.00 0.09 0.12 -0.04 2.02 2.19 3d76A1 PRO 7 HG2 0.02 0.00 0.03 -0.04 2.03 2.04 3d76A1 PRO 7 HG3 0.01 0.09 0.09 -0.04 2.03 2.17 3d76A1 PRO 7 HD2 0.03 0.10 0.17 -0.04 3.68 3.94 3d76A1 PRO 7 HD3 0.03 0.25 0.26 -0.04 3.65 4.15 3d76A1 GLU 8 H 0.06 0.14 -0.63 -0.55 8.60 7.62 3d76A1 GLU 8 HA 0.05 0.00 0.66 -0.75 4.29 4.25 3d76A1 GLU 8 HB2 0.01 0.00 -0.02 -0.04 2.09 2.04 3d76A1 GLU 8 HB3 0.01 0.00 -0.02 -0.04 1.99 1.93 3d76A1 GLU 8 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 3d76A1 GLU 8 HG3 0.02 0.02 -0.13 -0.04 2.34 2.22 3d76A1 VAL 9 H -0.02 0.29 0.11 -0.55 8.24 8.07 3d76A1 VAL 9 HA -0.13 0.07 0.80 -0.75 4.13 4.11 3d76A1 VAL 9 HB -0.33 0.11 0.02 -0.04 2.12 1.88 3d76A1 VAL 9 HG13 -0.36 -0.00 0.04 -0.04 0.97 0.60 3d76A1 VAL 9 HG23 -0.10 0.01 0.15 -0.04 0.95 0.97 3d76A1 PHE 10 H 0.18 0.14 -0.68 -0.55 8.34 7.42 3d76A1 PHE 10 HA -0.01 0.10 0.21 -0.75 4.62 4.17 3d76A1 PHE 10 HB2 -0.02 0.16 -0.00 -0.04 3.15 3.25 3d76A1 PHE 10 HB3 0.00 -0.00 -0.03 -0.04 3.06 2.98 3d76A1 PHE 10 HD2 -0.01 -0.04 -0.16 -0.04 7.28 7.03 3d76A1 PHE 10 HE2 -0.02 0.05 -0.15 -0.04 7.38 7.22 3d76A1 PHE 10 HZ 0.10 0.05 -0.09 -0.04 7.32 7.34 3d76A1 ASP 11 H 0.09 0.18 -0.08 -0.55 8.40 8.05 3d76A1 ASP 11 HA 0.04 -0.13 -0.78 -0.75 4.63 3.01 3d76A1 ASP 11 HB2 0.04 -0.02 0.21 -0.04 2.71 2.91 3d76A1 ASP 11 HB3 0.07 0.05 0.08 -0.04 2.70 2.85 3d76A1 LEU 12 H -0.01 0.33 -0.05 -0.55 8.37 8.09 3d76A1 LEU 12 HA -0.01 0.05 0.57 -0.75 4.35 4.21 3d76A1 LEU 12 HB2 -0.11 0.10 0.18 -0.04 1.64 1.77 3d76A1 LEU 12 HB3 -0.11 0.03 -0.01 -0.04 1.64 1.52 3d76A1 LEU 12 HG -0.04 0.00 0.08 -0.04 1.64 1.63 3d76A1 LEU 12 HD13 -0.03 0.04 0.04 -0.04 0.93 0.95 3d76A1 LEU 12 HD23 -0.11 -0.00 0.04 -0.04 0.89 0.78 3d76A1 VAL 13 H -0.01 0.23 -0.55 -0.55 8.24 7.36 3d76A1 VAL 13 HA 0.17 0.11 0.25 -0.75 4.13 3.91 3d76A1 VAL 13 HB -0.10 0.11 0.02 -0.04 2.12 2.11 3d76A1 VAL 13 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.81 3d76A1 VAL 13 HG23 0.41 -0.03 -0.01 -0.04 0.95 1.28 3d76A1 ALA 14 H 0.06 0.25 -0.24 -0.55 8.40 7.93 3d76A1 ALA 14 HA 0.09 0.03 0.16 -0.75 4.34 3.87 3d76A1 ALA 14 HB3 0.06 0.05 0.15 -0.04 1.41 1.63 3d76A1 GLU 15 H 0.05 0.24 -0.10 -0.55 8.60 8.24 3d76A1 GLU 15 HA 0.04 0.04 0.45 -0.75 4.29 4.06 3d76A1 GLU 15 HB2 0.03 0.02 0.11 -0.04 2.09 2.21 3d76A1 GLU 15 HB3 0.03 0.06 0.09 -0.04 1.99 2.14 3d76A1 GLU 15 HG2 0.02 0.01 -0.18 -0.04 2.34 2.15 3d76A1 GLU 15 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 3d76A1 ASP 16 H 0.06 0.20 -0.17 -0.55 8.40 7.93 3d76A1 ASP 16 HA -0.00 0.04 0.57 -0.75 4.63 4.49 3d76A1 ASP 16 HB2 0.07 0.10 0.11 -0.04 2.71 2.94 3d76A1 ASP 16 HB3 -0.12 -0.00 0.00 -0.04 2.70 2.54 3d76A1 LYS 17 H 0.08 0.70 -0.11 -0.55 8.42 8.52 3d76A1 LYS 17 HA 0.14 0.04 0.47 -0.75 4.32 4.22 3d76A1 LYS 17 HB2 0.14 0.00 0.01 -0.04 1.87 1.99 3d76A1 LYS 17 HB3 0.11 0.13 0.10 -0.04 1.79 2.08 3d76A1 LYS 17 HG2 0.11 -0.01 -0.27 -0.04 1.46 1.25 3d76A1 LYS 17 HG3 0.25 -0.03 -0.06 -0.04 1.46 1.57 3d76A1 LYS 17 HD2 0.17 -0.02 -0.06 -0.04 1.69 1.75 3d76A1 LYS 17 HD3 0.14 0.01 -0.05 -0.04 1.68 1.74 3d76A1 LYS 17 HE2 0.06 -0.02 -0.07 -0.04 2.99 2.92 3d76A1 LYS 17 HE3 0.05 0.01 -0.08 -0.04 2.99 2.92 3d76A1 ALA 18 H 0.07 0.62 -0.03 -0.55 8.40 8.51 3d76A1 ALA 18 HA 0.06 -0.01 0.40 -0.75 4.34 4.03 3d76A1 ALA 18 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 3d76A1 ARG 19 H 0.04 0.58 -0.15 -0.55 8.46 8.38 3d76A1 ARG 19 HA 0.02 -0.00 0.41 -0.75 4.34 4.02 3d76A1 ARG 19 HB2 0.01 -0.01 0.11 -0.04 1.90 1.98 3d76A1 ARG 19 HB3 0.01 0.09 0.19 -0.04 1.80 2.05 3d76A1 ARG 19 HG2 0.00 0.01 -0.32 -0.04 1.67 1.33 3d76A1 ARG 19 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.56 3d76A1 ARG 19 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3d76A1 ARG 19 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3d76A1 CYS 20 H 0.07 0.69 -0.11 -0.55 8.50 8.60 3d76A1 CYS 20 HA 0.14 -0.01 0.37 -0.75 4.58 4.33 3d76A1 CYS 20 HB2 0.07 0.09 0.13 -0.04 2.97 3.22 3d76A1 CYS 20 HB3 0.04 -0.06 0.02 -0.04 2.97 2.92 3d76A1 MET 21 H 0.23 0.68 -0.14 -0.55 8.47 8.69 3d76A1 MET 21 HA 0.13 -0.05 0.56 -0.75 4.52 4.39 3d76A1 MET 21 HB2 0.04 0.09 0.13 -0.04 2.15 2.37 3d76A1 MET 21 HB3 -0.03 0.08 0.02 -0.04 2.03 2.07 3d76A1 MET 21 HG2 -0.38 -0.10 -0.09 -0.04 2.63 2.02 3d76A1 MET 21 HG3 0.16 0.22 0.05 -0.04 2.56 2.95 3d76A1 MET 21 HE3 -0.10 -0.02 -0.22 -0.04 2.10 1.71 3d76A1 SER 22 H 0.05 0.57 -0.11 -0.55 8.46 8.42 3d76A1 SER 22 HA 0.00 0.00 0.44 -0.75 4.49 4.19 3d76A1 SER 22 HB2 0.01 0.01 0.14 -0.04 3.95 4.06 3d76A1 SER 22 HB3 -0.00 0.10 0.16 -0.04 3.93 4.16 3d76A1 GLU 23 H -0.05 0.62 -0.07 -0.55 8.60 8.55 3d76A1 GLU 23 HA -0.16 0.02 0.46 -0.75 4.29 3.86 3d76A1 GLU 23 HB2 -0.41 0.09 0.10 -0.04 2.09 1.82 3d76A1 GLU 23 HB3 -0.69 -0.08 -0.03 -0.04 1.99 1.15 3d76A1 GLU 23 HG2 -0.12 -0.05 0.03 -0.04 2.34 2.16 3d76A1 GLU 23 HG3 -0.08 0.17 0.06 -0.04 2.34 2.46 3d76A1 HIS 24 H -0.00 0.31 -0.36 -0.55 8.41 7.82 3d76A1 HIS 24 HA 0.04 0.13 0.70 -0.75 4.63 4.75 3d76A1 HIS 24 HB2 0.12 0.11 0.07 -0.04 3.26 3.52 3d76A1 HIS 24 HB3 0.08 -0.09 0.05 -0.04 3.20 3.19 3d76A1 HIS 24 HD2 0.10 0.21 0.01 -0.04 6.97 7.25 3d76A1 HIS 24 HE1 0.05 -0.04 -0.08 -0.04 7.75 7.64 3d76A1 GLY 25 H 0.02 0.32 -0.14 -0.55 8.43 8.09 3d76A1 GLY 25 HA2 0.01 0.04 0.32 -0.51 4.01 3.88 3d76A1 GLY 25 HA3 0.02 -0.00 0.59 -0.51 4.01 4.11 3d76A1 THR 26 H 0.05 0.29 0.03 -0.55 8.28 8.10 3d76A1 THR 26 HA -0.03 -0.02 0.40 -0.75 4.39 3.99 3d76A1 THR 26 HB -0.21 -0.09 0.05 -0.04 4.32 4.03 3d76A1 THR 26 HG23 -0.42 0.01 -0.06 -0.04 1.22 0.71 3d76A1 THR 27 H -0.07 0.08 0.18 -0.55 8.28 7.93 3d76A1 THR 27 HA -0.06 0.29 0.95 -0.75 4.39 4.82 3d76A1 THR 27 HB -0.03 -0.01 0.15 -0.04 4.32 4.39 3d76A1 THR 27 HG23 -0.02 0.07 -0.04 -0.04 1.22 1.19 3d76A1 GLN 28 H -0.05 0.25 0.14 -0.55 8.47 8.26 3d76A1 GLN 28 HA -0.09 0.13 0.54 -0.75 4.36 4.19 3d76A1 GLN 28 HB2 -0.04 0.08 0.12 -0.04 2.15 2.27 3d76A1 GLN 28 HB3 -0.03 -0.00 0.09 -0.04 2.02 2.03 3d76A1 GLN 28 HG2 -0.02 0.05 -0.02 -0.04 2.40 2.38 3d76A1 GLN 28 HG3 -0.02 -0.03 -0.15 -0.04 2.39 2.15 3d76A1 GLN 28 HE21 -0.01 0.06 -0.01 -0.04 6.97 6.96 3d76A1 GLN 28 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.61 3d76A1 ALA 29 H -0.03 0.10 -0.15 -0.55 8.40 7.78 3d76A1 ALA 29 HA -0.02 0.12 0.42 -0.75 4.34 4.11 3d76A1 ALA 29 HB3 -0.01 0.03 0.05 -0.04 1.41 1.43 3d76A1 GLN 30 H -0.04 0.10 -0.31 -0.55 8.47 7.67 3d76A1 GLN 30 HA -0.01 0.08 0.48 -0.75 4.36 4.16 3d76A1 GLN 30 HB2 -0.07 0.16 0.10 -0.04 2.15 2.30 3d76A1 GLN 30 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.95 3d76A1 GLN 30 HG2 -0.01 0.03 0.02 -0.04 2.40 2.40 3d76A1 GLN 30 HG3 -0.02 -0.07 0.05 -0.04 2.39 2.31 3d76A1 GLN 30 HE21 0.01 -0.07 -0.09 -0.04 6.97 6.78 3d76A1 GLN 30 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 3d76A1 ILE 31 H -0.09 0.32 -0.17 -0.55 8.25 7.76 3d76A1 ILE 31 HA -0.04 0.06 0.51 -0.75 4.18 3.96 3d76A1 ILE 31 HB -0.10 0.07 0.17 -0.04 1.89 1.99 3d76A1 ILE 31 HG12 -0.24 0.02 -0.04 -0.04 1.49 1.19 3d76A1 ILE 31 HG13 -0.30 0.00 0.00 -0.04 1.21 0.88 3d76A1 ILE 31 HG23 -0.09 -0.02 -0.14 -0.04 0.93 0.63 3d76A1 ILE 31 HD13 -0.38 -0.01 -0.10 -0.04 0.88 0.34 3d76A1 ASP 32 H -0.03 0.55 -0.10 -0.55 8.40 8.27 3d76A1 ASP 32 HA -0.00 0.07 0.32 -0.75 4.63 4.26 3d76A1 ASP 32 HB2 -0.00 0.09 0.14 -0.04 2.71 2.90 3d76A1 ASP 32 HB3 0.01 -0.00 0.01 -0.04 2.70 2.68 3d76A1 ASP 33 H 0.00 0.31 -0.34 -0.55 8.40 7.83 3d76A1 ASP 33 HA 0.03 0.00 0.41 -0.75 4.63 4.31 3d76A1 ASP 33 HB2 0.01 0.00 0.18 -0.04 2.71 2.86 3d76A1 ASP 33 HB3 0.03 0.00 0.13 -0.04 2.70 2.82 3d76A1 VAL 34 H 0.04 0.44 -0.06 -0.55 8.24 8.11 3d76A1 VAL 34 HA 0.09 0.18 0.35 -0.75 4.13 3.99 3d76A1 VAL 34 HB 0.08 0.11 0.10 -0.04 2.12 2.36 3d76A1 VAL 34 HG13 0.28 -0.01 -0.15 -0.04 0.97 1.05 3d76A1 VAL 34 HG23 0.10 0.06 0.11 -0.04 0.95 1.18 3d76A1 ASN 35 H 0.03 0.44 -0.24 -0.55 8.53 8.21 3d76A1 ASN 35 HA 0.12 0.13 0.51 -0.75 4.76 4.77 3d76A1 ASN 35 HB2 0.03 0.04 0.14 -0.04 2.88 3.05 3d76A1 ASN 35 HB3 0.14 -0.02 0.08 -0.04 2.79 2.95 3d76A1 ASN 35 HD21 -0.76 0.38 0.12 -0.04 7.03 6.73 3d76A1 ASN 35 HD22 -0.14 -0.09 -0.05 -0.04 7.74 7.42 3d76A1 LYS 36 H 0.06 0.26 -0.33 -0.55 8.42 7.86 3d76A1 LYS 36 HA 0.07 0.10 0.70 -0.75 4.32 4.44 3d76A1 LYS 36 HB2 0.04 0.01 0.17 -0.04 1.87 2.04 3d76A1 LYS 36 HB3 0.04 -0.06 0.15 -0.04 1.79 1.88 3d76A1 LYS 36 HG2 0.05 -0.01 0.04 -0.04 1.46 1.49 3d76A1 LYS 36 HG3 0.04 0.17 0.01 -0.04 1.46 1.64 3d76A1 LYS 36 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 3d76A1 LYS 36 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.58 3d76A1 LYS 36 HE2 0.03 -0.01 -0.28 -0.04 2.99 2.69 3d76A1 LYS 36 HE3 0.03 0.01 0.01 -0.04 2.99 2.99 3d76A1 GLY 37 H 0.09 0.46 -0.51 -0.55 8.43 7.93 3d76A1 GLY 37 HA2 0.08 0.06 0.29 -0.51 4.01 3.92 3d76A1 GLY 37 HA3 0.06 0.09 0.67 -0.51 4.01 4.32 3d76A1 ASN 38 H 0.05 0.52 -0.03 -0.55 8.53 8.53 3d76A1 ASN 38 HA 0.03 0.15 0.81 -0.75 4.76 5.00 3d76A1 ASN 38 HB2 0.04 -0.10 0.03 -0.04 2.88 2.81 3d76A1 ASN 38 HB3 0.03 -0.07 -0.08 -0.04 2.79 2.62 3d76A1 ASN 38 HD21 0.03 0.03 -0.05 -0.04 7.03 7.00 3d76A1 ASN 38 HD22 0.03 -0.10 0.01 -0.04 7.74 7.63 3d76A1 LEU 39 H 0.05 0.29 0.07 -0.55 8.37 8.24 3d76A1 LEU 39 HA 0.08 0.05 0.83 -0.75 4.35 4.56 3d76A1 LEU 39 HB2 0.05 0.09 -0.32 -0.04 1.64 1.42 3d76A1 LEU 39 HB3 0.01 0.04 -0.04 -0.04 1.64 1.61 3d76A1 LEU 39 HG 0.32 -0.03 -0.33 -0.04 1.64 1.56 3d76A1 LEU 39 HD13 0.16 -0.04 0.01 -0.04 0.93 1.01 3d76A1 LEU 39 HD23 -0.08 0.00 -0.11 -0.04 0.89 0.67 3d76A1 VAL 40 H 0.08 0.13 0.13 -0.55 8.24 8.02 3d76A1 VAL 40 HA 0.12 0.28 0.90 -0.75 4.13 4.67 3d76A1 VAL 40 HB -0.03 -0.04 0.04 -0.04 2.12 2.04 3d76A1 VAL 40 HG13 0.03 0.03 -0.09 -0.04 0.97 0.90 3d76A1 VAL 40 HG23 0.00 -0.02 -0.05 -0.04 0.95 0.85 3d76A1 ASN 41 H -0.25 0.21 0.07 -0.55 8.53 8.01 3d76A1 ASN 41 HA -0.76 0.11 0.40 -0.75 4.76 3.76 3d76A1 ASN 41 HB2 -1.27 0.07 0.07 -0.04 2.88 1.71 3d76A1 ASN 41 HB3 -0.38 0.03 0.19 -0.04 2.79 2.59 3d76A1 ASN 41 HD21 -0.15 -0.05 0.03 -0.04 7.03 6.82 3d76A1 ASN 41 HD22 -0.20 0.05 0.06 -0.04 7.74 7.61 3d76A1 GLU 42 H -0.09 0.55 -0.22 -0.55 8.60 8.29 3d76A1 GLU 42 HA -0.06 0.25 0.77 -0.75 4.29 4.49 3d76A1 GLU 42 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 3d76A1 GLU 42 HB3 -0.01 -0.06 -0.00 -0.04 1.99 1.88 3d76A1 GLU 42 HG2 -0.04 -0.05 -0.19 -0.04 2.34 2.02 3d76A1 GLU 42 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.28 3d76A1 PRO 43 HA -0.01 -0.08 0.36 -0.51 4.44 4.20 3d76A1 PRO 43 HB2 0.02 0.14 0.03 -0.04 2.28 2.43 3d76A1 PRO 43 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 3d76A1 PRO 43 HG2 -0.01 0.11 0.10 -0.04 2.03 2.19 3d76A1 PRO 43 HG3 -0.03 0.03 0.07 -0.04 2.03 2.07 3d76A1 PRO 43 HD2 -0.03 0.13 0.25 -0.04 3.68 4.00 3d76A1 PRO 43 HD3 -0.06 0.34 0.23 -0.04 3.65 4.13 3d76A1 SER 44 H 0.02 0.13 -0.19 -0.55 8.46 7.87 3d76A1 SER 44 HA 0.10 0.32 0.43 -0.75 4.49 4.58 3d76A1 SER 44 HB2 0.03 0.04 -0.24 -0.04 3.95 3.74 3d76A1 SER 44 HB3 0.04 0.13 0.08 -0.04 3.93 4.14 3d76A1 ILE 45 H 0.04 0.35 -0.22 -0.55 8.25 7.87 3d76A1 ILE 45 HA 0.09 0.19 0.89 -0.75 4.18 4.60 3d76A1 ILE 45 HB 0.03 -0.07 -0.01 -0.04 1.89 1.79 3d76A1 ILE 45 HG12 0.07 0.10 -0.04 -0.04 1.49 1.57 3d76A1 ILE 45 HG13 0.14 0.01 -0.10 -0.04 1.21 1.21 3d76A1 ILE 45 HG23 0.06 0.02 0.09 -0.04 0.93 1.06 3d76A1 ILE 45 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.81 3d76A1 THR 46 H 0.05 0.47 0.12 -0.55 8.28 8.37 3d76A1 THR 46 HA 0.14 0.13 0.38 -0.75 4.39 4.28 3d76A1 THR 46 HB 0.10 0.13 -0.05 -0.04 4.32 4.45 3d76A1 THR 46 HG23 0.07 0.04 -0.04 -0.04 1.22 1.25 3d76A1 CYS 47 H -0.00 0.59 0.01 -0.55 8.50 8.55 3d76A1 CYS 47 HA -0.07 -0.02 0.60 -0.75 4.58 4.34 3d76A1 CYS 47 HB2 -0.22 0.27 0.06 -0.04 2.97 3.03 3d76A1 CYS 47 HB3 -0.62 0.00 0.02 -0.04 2.97 2.33 3d76A1 TYR 48 H 0.09 0.18 -0.54 -0.55 8.29 7.48 3d76A1 TYR 48 HA -0.03 0.08 0.39 -0.75 4.56 4.26 3d76A1 TYR 48 HB2 0.04 0.14 0.10 -0.04 3.06 3.31 3d76A1 TYR 48 HB3 0.02 0.18 0.13 -0.04 2.98 3.27 3d76A1 TYR 48 HD2 0.04 0.04 -0.29 -0.04 7.15 6.91 3d76A1 TYR 48 HE2 -0.01 0.09 -0.08 -0.04 6.85 6.80 3d76A1 MET 49 H 0.13 0.39 -0.23 -0.55 8.47 8.22 3d76A1 MET 49 HA -0.12 0.05 0.32 -0.75 4.52 4.01 3d76A1 MET 49 HB2 0.20 0.07 0.11 -0.04 2.15 2.49 3d76A1 MET 49 HB3 0.27 -0.00 -0.05 -0.04 2.03 2.21 3d76A1 MET 49 HG2 0.24 -0.02 -0.04 -0.04 2.63 2.77 3d76A1 MET 49 HG3 0.27 0.17 0.04 -0.04 2.56 3.00 3d76A1 MET 49 HE3 0.19 -0.02 -0.14 -0.04 2.10 2.09 3d76A1 TYR 50 H 0.12 0.49 -0.10 -0.55 8.29 8.25 3d76A1 TYR 50 HA -0.02 0.03 0.44 -0.75 4.56 4.25 3d76A1 TYR 50 HB2 -0.02 0.06 -0.01 -0.04 3.06 3.05 3d76A1 TYR 50 HB3 -0.10 0.02 0.04 -0.04 2.98 2.90 3d76A1 TYR 50 HD2 -0.03 0.06 -0.14 -0.04 7.15 7.00 3d76A1 TYR 50 HE2 -0.01 -0.02 -0.07 -0.04 6.85 6.71 3d76A1 CYS 51 H -0.12 0.68 -0.28 -0.55 8.50 8.24 3d76A1 CYS 51 HA -0.18 -0.04 0.38 -0.75 4.58 3.99 3d76A1 CYS 51 HB2 -0.04 0.10 0.12 -0.04 2.97 3.11 3d76A1 CYS 51 HB3 -0.20 0.17 0.17 -0.04 2.97 3.06 3d76A1 LEU 52 H -0.44 0.51 -0.24 -0.55 8.37 7.64 3d76A1 LEU 52 HA -0.63 0.02 0.37 -0.75 4.35 3.35 3d76A1 LEU 52 HB2 -0.71 0.17 0.09 -0.04 1.64 1.15 3d76A1 LEU 52 HB3 -0.43 0.03 -0.01 -0.04 1.64 1.18 3d76A1 LEU 52 HG -0.59 -0.05 -0.04 -0.04 1.64 0.92 3d76A1 LEU 52 HD13 -0.32 -0.01 -0.13 -0.04 0.93 0.43 3d76A1 LEU 52 HD23 -0.11 -0.00 -0.05 -0.04 0.89 0.69 3d76A1 LEU 53 H -0.34 0.58 -0.04 -0.55 8.37 8.02 3d76A1 LEU 53 HA -0.18 0.06 0.47 -0.75 4.35 3.94 3d76A1 LEU 53 HB2 -0.22 0.10 0.08 -0.04 1.64 1.56 3d76A1 LEU 53 HB3 -0.10 -0.11 -0.15 -0.04 1.64 1.25 3d76A1 LEU 53 HG -0.11 0.05 0.02 -0.04 1.64 1.56 3d76A1 LEU 53 HD13 0.15 -0.01 -0.14 -0.04 0.93 0.88 3d76A1 LEU 53 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.74 3d76A1 GLU 54 H -0.52 0.62 -0.23 -0.55 8.60 7.92 3d76A1 GLU 54 HA -0.23 0.04 0.50 -0.75 4.29 3.85 3d76A1 GLU 54 HB2 -0.80 0.03 0.04 -0.04 2.09 1.32 3d76A1 GLU 54 HB3 -0.35 0.14 0.09 -0.04 1.99 1.83 3d76A1 GLU 54 HG2 -0.12 0.02 -0.03 -0.04 2.34 2.17 3d76A1 GLU 54 HG3 -0.10 -0.06 -0.08 -0.04 2.34 2.07 3d76A1 ALA 55 H -0.40 0.48 -0.16 -0.55 8.40 7.77 3d76A1 ALA 55 HA -0.15 -0.01 0.40 -0.75 4.34 3.83 3d76A1 ALA 55 HB3 -0.47 0.05 0.13 -0.04 1.41 1.09 3d76A1 PHE 56 H -0.38 0.34 -0.41 -0.55 8.34 7.34 3d76A1 PHE 56 HA -0.05 0.12 0.68 -0.75 4.62 4.60 3d76A1 PHE 56 HB2 -0.08 0.00 0.02 -0.04 3.15 3.06 3d76A1 PHE 56 HB3 -0.06 -0.03 0.14 -0.04 3.06 3.07 3d76A1 PHE 56 HD2 -0.09 0.02 -0.17 -0.04 7.28 7.00 3d76A1 PHE 56 HE2 -0.11 -0.06 -0.09 -0.04 7.38 7.08 3d76A1 PHE 56 HZ -0.12 -0.07 -0.05 -0.04 7.32 7.04 3d76A1 SER 57 H -0.03 0.50 -0.51 -0.55 8.46 7.88 3d76A1 SER 57 HA -0.02 0.09 0.36 -0.75 4.49 4.17 3d76A1 SER 57 HB2 0.03 0.11 -0.08 -0.04 3.95 3.97 3d76A1 SER 57 HB3 0.01 -0.09 0.14 -0.04 3.93 3.95 3d76A1 LEU 58 H -0.02 0.74 -0.03 -0.55 8.37 8.51 3d76A1 LEU 58 HA 0.03 0.12 0.74 -0.75 4.35 4.48 3d76A1 LEU 58 HB2 0.01 -0.00 0.02 -0.04 1.64 1.63 3d76A1 LEU 58 HB3 0.04 -0.09 0.04 -0.04 1.64 1.59 3d76A1 LEU 58 HG 0.11 0.20 -0.25 -0.04 1.64 1.66 3d76A1 LEU 58 HD13 0.12 -0.01 -0.04 -0.04 0.93 0.96 3d76A1 LEU 58 HD23 0.04 -0.01 -0.21 -0.04 0.89 0.67 3d76A1 VAL 59 H -0.05 0.25 -0.14 -0.55 8.24 7.75 3d76A1 VAL 59 HA 0.04 0.32 0.76 -0.75 4.13 4.50 3d76A1 VAL 59 HB 0.14 -0.08 -0.04 -0.04 2.12 2.10 3d76A1 VAL 59 HG13 0.08 -0.00 -0.35 -0.04 0.97 0.65 3d76A1 VAL 59 HG23 -0.33 -0.02 -0.28 -0.04 0.95 0.27 3d76A1 ASP 60 H 0.07 0.32 0.14 -0.55 8.40 8.39 3d76A1 ASP 60 HA 0.04 0.28 0.81 -0.75 4.63 5.01 3d76A1 ASP 60 HB2 0.04 -0.08 0.18 -0.04 2.71 2.81 3d76A1 ASP 60 HB3 0.04 0.12 0.02 -0.04 2.70 2.84 3d76A1 ASP 61 H 0.06 0.19 0.13 -0.55 8.40 8.23 3d76A1 ASP 61 HA 0.15 0.13 0.32 -0.75 4.63 4.47 3d76A1 ASP 61 HB2 0.05 0.04 0.13 -0.04 2.71 2.88 3d76A1 ASP 61 HB3 0.05 0.04 0.13 -0.04 2.70 2.88 3d76A1 GLU 62 H 0.06 0.00 -0.34 -0.55 8.60 7.78 3d76A1 GLU 62 HA -0.02 0.18 0.45 -0.75 4.29 4.14 3d76A1 GLU 62 HB2 0.02 -0.03 0.05 -0.04 2.09 2.08 3d76A1 GLU 62 HB3 0.00 0.05 0.11 -0.04 1.99 2.12 3d76A1 GLU 62 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 3d76A1 GLU 62 HG3 0.01 -0.07 -0.38 -0.04 2.34 1.85 3d76A1 ALA 63 H 0.20 0.54 -0.14 -0.55 8.40 8.46 3d76A1 ALA 63 HA 0.30 0.07 0.23 -0.75 4.34 4.19 3d76A1 ALA 63 HB3 0.06 0.03 0.01 -0.04 1.41 1.47 3d76A1 ASN 64 H 0.07 -0.13 -0.56 -0.55 8.53 7.37 3d76A1 ASN 64 HA 0.05 0.14 0.80 -0.75 4.76 5.00 3d76A1 ASN 64 HB2 0.04 -0.12 0.01 -0.04 2.88 2.77 3d76A1 ASN 64 HB3 0.04 0.10 -0.03 -0.04 2.79 2.86 3d76A1 ASN 64 HD21 0.02 0.07 -0.04 -0.04 7.03 7.04 3d76A1 ASN 64 HD22 0.03 -0.11 -0.04 -0.04 7.74 7.58 3d76A1 VAL 65 H 0.06 0.13 0.12 -0.55 8.24 8.00 3d76A1 VAL 65 HA 0.06 0.27 0.59 -0.75 4.13 4.30 3d76A1 VAL 65 HB 0.07 -0.05 0.11 -0.04 2.12 2.20 3d76A1 VAL 65 HG13 0.08 -0.01 -0.29 -0.04 0.97 0.71 3d76A1 VAL 65 HG23 0.11 0.03 -0.06 -0.04 0.95 0.99 3d76A1 ASP 66 H 0.04 0.77 0.19 -0.55 8.40 8.85 3d76A1 ASP 66 HA 0.03 0.08 0.81 -0.75 4.63 4.78 3d76A1 ASP 66 HB2 0.02 0.07 0.05 -0.04 2.71 2.81 3d76A1 ASP 66 HB3 0.02 0.09 0.27 -0.04 2.70 3.04 3d76A1 GLU 67 H 0.03 0.29 0.05 -0.55 8.60 8.42 3d76A1 GLU 67 HA 0.03 0.10 0.15 -0.75 4.29 3.82 3d76A1 GLU 67 HB2 0.03 0.09 0.03 -0.04 2.09 2.19 3d76A1 GLU 67 HB3 0.02 -0.02 0.06 -0.04 1.99 2.01 3d76A1 GLU 67 HG2 0.01 -0.04 -0.20 -0.04 2.34 2.08 3d76A1 GLU 67 HG3 0.03 0.01 -0.02 -0.04 2.34 2.32 3d76A1 ASP 68 H 0.01 0.07 -0.12 -0.55 8.40 7.82 3d76A1 ASP 68 HA -0.00 0.10 0.44 -0.75 4.63 4.41 3d76A1 ASP 68 HB2 0.01 -0.06 0.08 -0.04 2.71 2.70 3d76A1 ASP 68 HB3 0.00 0.07 -0.05 -0.04 2.70 2.67 3d76A1 ILE 69 H 0.01 0.05 -0.19 -0.55 8.25 7.57 3d76A1 ILE 69 HA 0.00 0.04 0.43 -0.75 4.18 3.90 3d76A1 ILE 69 HB 0.02 0.09 0.13 -0.04 1.89 2.09 3d76A1 ILE 69 HG12 0.01 -0.02 0.01 -0.04 1.49 1.45 3d76A1 ILE 69 HG13 0.01 -0.13 0.04 -0.04 1.21 1.09 3d76A1 ILE 69 HG23 0.01 0.03 -0.06 -0.04 0.93 0.87 3d76A1 ILE 69 HD13 0.01 0.03 0.04 -0.04 0.88 0.92 3d76A1 MET 70 H 0.02 0.48 -0.20 -0.55 8.47 8.22 3d76A1 MET 70 HA 0.02 0.05 0.40 -0.75 4.52 4.23 3d76A1 MET 70 HB2 0.04 0.03 0.03 -0.04 2.15 2.21 3d76A1 MET 70 HB3 0.03 0.03 0.10 -0.04 2.03 2.15 3d76A1 MET 70 HG2 0.02 0.01 -0.27 -0.04 2.63 2.35 3d76A1 MET 70 HG3 0.02 -0.01 -0.03 -0.04 2.56 2.50 3d76A1 MET 70 HE3 0.08 -0.00 -0.09 -0.04 2.10 2.05 3d76A1 LEU 71 H -0.00 0.75 0.04 -0.55 8.37 8.61 3d76A1 LEU 71 HA -0.06 -0.01 0.34 -0.75 4.35 3.87 3d76A1 LEU 71 HB2 -0.02 0.05 0.10 -0.04 1.64 1.73 3d76A1 LEU 71 HB3 -0.04 -0.06 0.03 -0.04 1.64 1.52 3d76A1 LEU 71 HG -0.00 0.19 0.05 -0.04 1.64 1.84 3d76A1 LEU 71 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 3d76A1 LEU 71 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.73 3d76A1 GLY 72 H -0.02 0.42 -0.42 -0.55 8.43 7.86 3d76A1 GLY 72 HA2 -0.03 -0.03 0.35 -0.51 4.01 3.79 3d76A1 GLY 72 HA3 -0.02 0.01 0.29 -0.51 4.01 3.77 3d76A1 LEU 73 H -0.02 0.40 -0.27 -0.55 8.37 7.94 3d76A1 LEU 73 HA -0.00 0.03 0.66 -0.75 4.35 4.29 3d76A1 LEU 73 HB2 0.02 0.16 0.14 -0.04 1.64 1.91 3d76A1 LEU 73 HB3 0.05 -0.10 0.14 -0.04 1.64 1.68 3d76A1 LEU 73 HG -0.06 -0.09 0.04 -0.04 1.64 1.49 3d76A1 LEU 73 HD13 -0.02 0.12 -0.07 -0.04 0.93 0.93 3d76A1 LEU 73 HD23 -0.07 -0.01 -0.00 -0.04 0.89 0.77 3d76A1 LEU 74 H -0.10 0.50 -0.43 -0.55 8.37 7.80 3d76A1 LEU 74 HA -0.49 0.16 0.81 -0.75 4.35 4.07 3d76A1 LEU 74 HB2 -0.24 0.06 0.04 -0.04 1.64 1.47 3d76A1 LEU 74 HB3 -0.56 -0.07 -0.00 -0.04 1.64 0.97 3d76A1 LEU 74 HG -0.14 0.17 -0.10 -0.04 1.64 1.52 3d76A1 LEU 74 HD13 -0.16 -0.04 -0.10 -0.04 0.93 0.58 3d76A1 LEU 74 HD23 -0.63 0.02 -0.09 -0.04 0.89 0.15 3d76A1 PRO 75 HA -0.08 0.08 0.58 -0.51 4.44 4.51 3d76A1 PRO 75 HB2 -0.11 -0.18 0.02 -0.04 2.28 1.97 3d76A1 PRO 75 HB3 -0.03 0.10 0.14 -0.04 2.02 2.20 3d76A1 PRO 75 HG2 -0.44 -0.07 0.09 -0.04 2.03 1.56 3d76A1 PRO 75 HG3 -0.08 0.16 0.08 -0.04 2.03 2.14 3d76A1 PRO 75 HD2 -1.33 0.10 0.20 -0.04 3.68 2.62 3d76A1 PRO 75 HD3 -0.28 0.24 0.14 -0.04 3.65 3.71 3d76A1 ASP 76 H -0.06 0.19 0.20 -0.55 8.40 8.18 3d76A1 ASP 76 HA -0.07 0.12 0.46 -0.75 4.63 4.38 3d76A1 ASP 76 HB2 -0.04 0.05 0.20 -0.04 2.71 2.88 3d76A1 ASP 76 HB3 -0.04 -0.04 0.09 -0.04 2.70 2.68 3d76A1 GLN 77 H -0.07 0.09 -0.20 -0.55 8.47 7.75 3d76A1 GLN 77 HA -0.05 0.08 0.39 -0.75 4.36 4.03 3d76A1 GLN 77 HB2 -0.04 0.04 0.08 -0.04 2.15 2.18 3d76A1 GLN 77 HB3 -0.04 -0.02 0.08 -0.04 2.02 2.01 3d76A1 GLN 77 HG2 -0.09 0.07 -0.18 -0.04 2.40 2.16 3d76A1 GLN 77 HG3 -0.03 0.05 -0.04 -0.04 2.39 2.32 3d76A1 GLN 77 HE21 0.01 0.02 0.03 -0.04 6.97 6.99 3d76A1 GLN 77 HE22 0.00 0.07 0.00 -0.04 7.69 7.72 3d76A1 LEU 78 H -0.17 0.37 -0.38 -0.55 8.37 7.64 3d76A1 LEU 78 HA -0.14 0.12 0.74 -0.75 4.35 4.32 3d76A1 LEU 78 HB2 -0.43 0.04 0.08 -0.04 1.64 1.29 3d76A1 LEU 78 HB3 -0.41 0.00 -0.10 -0.04 1.64 1.09 3d76A1 LEU 78 HG -0.33 -0.01 -0.04 -0.04 1.64 1.21 3d76A1 LEU 78 HD13 -0.91 0.05 -0.03 -0.04 0.93 -0.01 3d76A1 LEU 78 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.68 3d76A1 GLN 79 H -0.13 0.40 -0.12 -0.55 8.47 8.07 3d76A1 GLN 79 HA -0.12 0.04 0.30 -0.75 4.36 3.83 3d76A1 GLN 79 HB2 -0.08 0.11 0.13 -0.04 2.15 2.27 3d76A1 GLN 79 HB3 -0.06 -0.06 -0.02 -0.04 2.02 1.84 3d76A1 GLN 79 HG2 -0.11 -0.01 0.03 -0.04 2.40 2.26 3d76A1 GLN 79 HG3 -0.15 0.15 -0.21 -0.04 2.39 2.14 3d76A1 GLN 79 HE21 -0.06 -0.16 -0.02 -0.04 6.97 6.69 3d76A1 GLN 79 HE22 -0.09 0.43 0.11 -0.04 7.69 8.10 3d76A1 GLU 80 H -0.06 0.24 -0.19 -0.55 8.60 8.04 3d76A1 GLU 80 HA -0.03 0.07 0.39 -0.75 4.29 3.97 3d76A1 GLU 80 HB2 -0.03 0.02 0.04 -0.04 2.09 2.08 3d76A1 GLU 80 HB3 -0.02 0.01 -0.01 -0.04 1.99 1.93 3d76A1 GLU 80 HG2 -0.02 0.00 0.02 -0.04 2.34 2.30 3d76A1 GLU 80 HG3 -0.03 0.01 0.04 -0.04 2.34 2.32 3d76A1 ARG 81 H -0.05 0.18 -0.21 -0.55 8.46 7.83 3d76A1 ARG 81 HA -0.01 0.06 0.43 -0.75 4.34 4.07 3d76A1 ARG 81 HB2 -0.03 -0.01 0.10 -0.04 1.90 1.93 3d76A1 ARG 81 HB3 -0.04 0.12 0.09 -0.04 1.80 1.92 3d76A1 ARG 81 HG2 0.00 0.00 -0.11 -0.04 1.67 1.52 3d76A1 ARG 81 HG3 -0.00 0.00 0.07 -0.04 1.67 1.70 3d76A1 ARG 81 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 3d76A1 ARG 81 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 3d76A1 ALA 82 H -0.06 0.57 -0.13 -0.55 8.40 8.24 3d76A1 ALA 82 HA 0.01 0.03 0.46 -0.75 4.34 4.08 3d76A1 ALA 82 HB3 -0.07 0.02 0.03 -0.04 1.41 1.34 3d76A1 GLN 83 H -0.03 0.73 -0.08 -0.55 8.47 8.55 3d76A1 GLN 83 HA 0.00 -0.02 0.39 -0.75 4.36 3.98 3d76A1 GLN 83 HB2 -0.02 0.11 0.15 -0.04 2.15 2.35 3d76A1 GLN 83 HB3 -0.01 0.07 0.11 -0.04 2.02 2.14 3d76A1 GLN 83 HG2 -0.00 -0.01 -0.05 -0.04 2.40 2.30 3d76A1 GLN 83 HG3 -0.00 -0.05 0.03 -0.04 2.39 2.32 3d76A1 GLN 83 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 3d76A1 GLN 83 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 3d76A1 SER 84 H -0.01 0.53 -0.23 -0.55 8.46 8.21 3d76A1 SER 84 HA 0.00 -0.00 0.47 -0.75 4.49 4.20 3d76A1 SER 84 HB2 -0.00 0.03 0.14 -0.04 3.95 4.07 3d76A1 SER 84 HB3 0.00 0.18 0.18 -0.04 3.93 4.25 3d76A1 VAL 85 H 0.02 0.53 -0.10 -0.55 8.24 8.14 3d76A1 VAL 85 HA 0.01 0.03 0.34 -0.75 4.13 3.77 3d76A1 VAL 85 HB 0.03 0.08 0.12 -0.04 2.12 2.32 3d76A1 VAL 85 HG13 0.08 0.03 0.02 -0.04 0.97 1.06 3d76A1 VAL 85 HG23 0.03 -0.01 0.00 -0.04 0.95 0.94 3d76A1 MET 86 H 0.03 0.67 -0.14 -0.55 8.47 8.49 3d76A1 MET 86 HA 0.05 -0.01 0.38 -0.75 4.52 4.19 3d76A1 MET 86 HB2 0.03 0.09 0.09 -0.04 2.15 2.32 3d76A1 MET 86 HB3 0.04 -0.10 -0.00 -0.04 2.03 1.93 3d76A1 MET 86 HG2 0.07 0.21 -0.02 -0.04 2.63 2.85 3d76A1 MET 86 HG3 0.06 -0.09 -0.07 -0.04 2.56 2.43 3d76A1 MET 86 HE3 0.29 -0.00 -0.10 -0.04 2.10 2.24 3d76A1 GLY 87 H 0.01 0.48 -0.31 -0.55 8.43 8.06 3d76A1 GLY 87 HA2 0.01 -0.04 0.46 -0.51 4.01 3.93 3d76A1 GLY 87 HA3 0.01 0.03 0.31 -0.51 4.01 3.85 3d76A1 LYS 88 H 0.01 0.32 -0.16 -0.55 8.42 8.03 3d76A1 LYS 88 HA -0.00 0.01 0.56 -0.75 4.32 4.14 3d76A1 LYS 88 HB2 -0.00 -0.06 0.10 -0.04 1.87 1.87 3d76A1 LYS 88 HB3 -0.00 0.13 0.18 -0.04 1.79 2.06 3d76A1 LYS 88 HG2 -0.02 0.01 -0.22 -0.04 1.46 1.19 3d76A1 LYS 88 HG3 -0.01 -0.06 0.03 -0.04 1.46 1.38 3d76A1 LYS 88 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 3d76A1 LYS 88 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 3d76A1 LYS 88 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 3d76A1 LYS 88 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 3d76A1 CYS 89 H 0.01 0.44 -0.06 -0.55 8.50 8.34 3d76A1 CYS 89 HA -0.02 0.09 0.22 -0.75 4.58 4.12 3d76A1 CYS 89 HB2 0.01 0.00 -0.03 -0.04 2.97 2.92 3d76A1 CYS 89 HB3 -0.04 -0.10 0.08 -0.04 2.97 2.87 3d76A1 LEU 90 H 0.01 0.51 -0.10 -0.55 8.37 8.24 3d76A1 LEU 90 HA 0.02 0.02 0.61 -0.75 4.35 4.24 3d76A1 LEU 90 HB2 0.03 0.23 0.07 -0.04 1.64 1.92 3d76A1 LEU 90 HB3 0.03 -0.14 0.07 -0.04 1.64 1.56 3d76A1 LEU 90 HG 0.05 -0.00 -0.13 -0.04 1.64 1.53 3d76A1 LEU 90 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 3d76A1 LEU 90 HD23 0.06 -0.01 0.00 -0.04 0.89 0.90 3d76A1 PRO 91 HA 0.02 -0.07 0.42 -0.51 4.44 4.31 3d76A1 PRO 91 HB2 0.01 0.13 0.04 -0.04 2.28 2.43 3d76A1 PRO 91 HB3 0.02 -0.06 0.14 -0.04 2.02 2.08 3d76A1 PRO 91 HG2 0.01 0.05 0.04 -0.04 2.03 2.08 3d76A1 PRO 91 HG3 0.01 -0.03 0.09 -0.04 2.03 2.06 3d76A1 PRO 91 HD2 0.01 0.18 0.36 -0.04 3.68 4.19 3d76A1 PRO 91 HD3 0.01 0.03 0.19 -0.04 3.65 3.84 3d76A1 THR 92 H 0.03 -0.02 0.22 -0.55 8.28 7.95 3d76A1 THR 92 HA 0.01 0.21 0.60 -0.75 4.39 4.46 3d76A1 THR 92 HB 0.03 -0.05 0.09 -0.04 4.32 4.35 3d76A1 THR 92 HG23 0.06 -0.01 0.10 -0.04 1.22 1.32 3d76A1 SER 93 H -0.00 0.32 0.29 -0.55 8.46 8.52 3d76A1 SER 93 HA 0.00 0.07 0.33 -0.75 4.49 4.14 3d76A1 SER 93 HB2 0.00 -0.08 0.11 -0.04 3.95 3.94 3d76A1 SER 93 HB3 0.00 0.18 -0.03 -0.04 3.93 4.04 3d76A1 GLY 94 H 0.00 0.34 0.17 -0.55 8.43 8.39 3d76A1 GLY 94 HA2 0.01 0.09 0.34 -0.51 4.01 3.93 3d76A1 GLY 94 HA3 0.01 0.04 0.21 -0.51 4.01 3.76 3d76A1 SER 95 H -0.00 0.10 0.11 -0.55 8.46 8.12 3d76A1 SER 95 HA -0.01 0.17 0.35 -0.75 4.49 4.25 3d76A1 SER 95 HB2 -0.02 0.05 0.09 -0.04 3.95 4.04 3d76A1 SER 95 HB3 -0.01 0.04 0.08 -0.04 3.93 4.01 3d76A1 ASP 96 H -0.03 0.17 -0.13 -0.55 8.40 7.86 3d76A1 ASP 96 HA -0.06 0.22 0.39 -0.75 4.63 4.43 3d76A1 ASP 96 HB2 -0.07 -0.04 0.14 -0.04 2.71 2.69 3d76A1 ASP 96 HB3 -0.04 0.29 -0.03 -0.04 2.70 2.87 3d76A1 ASN 97 H -0.18 0.25 0.08 -0.55 8.53 8.14 3d76A1 ASN 97 HA -0.20 0.16 0.12 -0.75 4.76 4.09 3d76A1 ASN 97 HB2 -0.57 -0.02 0.08 -0.04 2.88 2.33 3d76A1 ASN 97 HB3 -1.53 0.05 -0.08 -0.04 2.79 1.19 3d76A1 ASN 97 HD21 -0.15 0.59 0.02 -0.04 7.03 7.45 3d76A1 ASN 97 HD22 -0.48 -0.04 -0.02 -0.04 7.74 7.16 3d76A1 CYS 98 H -0.14 0.08 -0.21 -0.55 8.50 7.67 3d76A1 CYS 98 HA 0.01 0.22 0.36 -0.75 4.58 4.42 3d76A1 CYS 98 HB2 -0.04 -0.01 -0.03 -0.04 2.97 2.85 3d76A1 CYS 98 HB3 -0.01 -0.07 -0.27 -0.04 2.97 2.58 3d76A1 ASN 99 H -0.03 0.06 -0.24 -0.55 8.53 7.78 3d76A1 ASN 99 HA 0.07 0.07 0.35 -0.75 4.76 4.50 3d76A1 ASN 99 HB2 -0.02 0.04 0.07 -0.04 2.88 2.93 3d76A1 ASN 99 HB3 -0.00 -0.16 0.12 -0.04 2.79 2.71 3d76A1 ASN 99 HD21 0.09 0.09 0.05 -0.04 7.03 7.22 3d76A1 ASN 99 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.73 3d76A1 LYS 100 H -0.00 0.49 -0.32 -0.55 8.42 8.03 3d76A1 LYS 100 HA 0.02 0.27 0.29 -0.75 4.32 4.15 3d76A1 LYS 100 HB2 -0.00 0.08 -0.01 -0.04 1.87 1.90 3d76A1 LYS 100 HB3 0.03 0.06 -0.08 -0.04 1.79 1.76 3d76A1 LYS 100 HG2 0.00 -0.10 -0.46 -0.04 1.46 0.86 3d76A1 LYS 100 HG3 -0.01 -0.15 -0.37 -0.04 1.46 0.89 3d76A1 LYS 100 HD2 -0.04 -0.15 -0.42 -0.04 1.69 1.03 3d76A1 LYS 100 HD3 0.01 0.18 -0.18 -0.04 1.68 1.65 3d76A1 LYS 100 HE2 0.00 0.03 -0.19 -0.04 2.99 2.79 3d76A1 LYS 100 HE3 -0.01 0.05 -0.18 -0.04 2.99 2.80 3d76A1 ILE 101 H 0.07 0.29 -0.27 -0.55 8.25 7.80 3d76A1 ILE 101 HA 0.08 0.09 0.48 -0.75 4.18 4.08 3d76A1 ILE 101 HB 0.17 0.10 0.14 -0.04 1.89 2.26 3d76A1 ILE 101 HG12 0.21 0.29 0.12 -0.04 1.49 2.07 3d76A1 ILE 101 HG13 0.31 -0.08 -0.03 -0.04 1.21 1.37 3d76A1 ILE 101 HG23 0.33 -0.02 -0.15 -0.04 0.93 1.05 3d76A1 ILE 101 HD13 0.22 -0.01 -0.12 -0.04 0.88 0.93 3d76A1 TYR 102 H 0.15 0.57 0.03 -0.55 8.29 8.49 3d76A1 TYR 102 HA -0.06 0.03 0.49 -0.75 4.56 4.26 3d76A1 TYR 102 HB2 -0.02 -0.08 0.03 -0.04 3.06 2.95 3d76A1 TYR 102 HB3 -0.03 0.08 0.14 -0.04 2.98 3.13 3d76A1 TYR 102 HD2 -0.03 0.04 -0.14 -0.04 7.15 6.98 3d76A1 TYR 102 HE2 -0.03 0.06 -0.29 -0.04 6.85 6.55 3d76A1 ASN 103 H 0.03 0.58 -0.18 -0.55 8.53 8.41 3d76A1 ASN 103 HA -0.34 -0.02 0.38 -0.75 4.76 4.04 3d76A1 ASN 103 HB2 -0.03 0.19 0.29 -0.04 2.88 3.29 3d76A1 ASN 103 HB3 -0.07 0.00 0.11 -0.04 2.79 2.78 3d76A1 ASN 103 HD21 0.06 -0.19 0.05 -0.04 7.03 6.92 3d76A1 ASN 103 HD22 0.02 0.40 0.25 -0.04 7.74 8.37 3d76A1 LEU 104 H -0.14 0.38 -0.14 -0.55 8.37 7.92 3d76A1 LEU 104 HA -0.18 0.13 0.56 -0.75 4.35 4.11 3d76A1 LEU 104 HB2 -0.04 0.05 0.14 -0.04 1.64 1.75 3d76A1 LEU 104 HB3 -0.13 0.01 0.16 -0.04 1.64 1.64 3d76A1 LEU 104 HG -0.20 -0.03 -0.28 -0.04 1.64 1.09 3d76A1 LEU 104 HD13 0.02 0.01 -0.06 -0.04 0.93 0.86 3d76A1 LEU 104 HD23 0.26 -0.02 -0.07 -0.04 0.89 1.03 3d76A1 ALA 105 H -0.56 0.67 -0.08 -0.55 8.40 7.89 3d76A1 ALA 105 HA -2.16 0.01 0.46 -0.75 4.34 1.90 3d76A1 ALA 105 HB3 -0.72 0.01 0.07 -0.04 1.41 0.72 3d76A1 LYS 106 H -0.54 0.60 -0.14 -0.55 8.42 7.79 3d76A1 LYS 106 HA -0.30 0.02 0.42 -0.75 4.32 3.71 3d76A1 LYS 106 HB2 -0.47 0.10 0.15 -0.04 1.87 1.61 3d76A1 LYS 106 HB3 -0.28 -0.03 -0.04 -0.04 1.79 1.40 3d76A1 LYS 106 HG2 -0.63 -0.03 -0.00 -0.04 1.46 0.76 3d76A1 LYS 106 HG3 -1.08 -0.08 -0.05 -0.04 1.46 0.21 3d76A1 LYS 106 HD2 -0.16 -0.04 0.01 -0.04 1.69 1.45 3d76A1 LYS 106 HD3 -0.18 0.01 0.05 -0.04 1.68 1.51 3d76A1 LYS 106 HE2 -0.10 -0.05 0.02 -0.04 2.99 2.83 3d76A1 LYS 106 HE3 0.06 -0.03 0.05 -0.04 2.99 3.03 3d76A1 CYS 107 H -0.28 0.54 -0.16 -0.55 8.50 8.05 3d76A1 CYS 107 HA -0.12 -0.01 0.39 -0.75 4.58 4.09 3d76A1 CYS 107 HB2 -0.13 0.11 0.19 -0.04 2.97 3.09 3d76A1 CYS 107 HB3 -0.15 0.08 0.21 -0.04 2.97 3.07 3d76A1 VAL 108 H -0.27 0.65 -0.15 -0.55 8.24 7.92 3d76A1 VAL 108 HA -0.01 -0.00 0.33 -0.75 4.13 3.70 3d76A1 VAL 108 HB -0.17 0.07 0.13 -0.04 2.12 2.11 3d76A1 VAL 108 HG13 0.30 -0.02 -0.07 -0.04 0.97 1.15 3d76A1 VAL 108 HG23 0.07 0.06 -0.03 -0.04 0.95 1.01 3d76A1 GLN 109 H -0.19 0.63 -0.11 -0.55 8.47 8.25 3d76A1 GLN 109 HA 0.05 -0.03 0.29 -0.75 4.36 3.92 3d76A1 GLN 109 HB2 -0.13 0.06 0.15 -0.04 2.15 2.19 3d76A1 GLN 109 HB3 -0.02 -0.01 -0.02 -0.04 2.02 1.94 3d76A1 GLN 109 HG2 0.10 -0.02 0.02 -0.04 2.40 2.46 3d76A1 GLN 109 HG3 -0.14 0.04 0.06 -0.04 2.39 2.31 3d76A1 GLN 109 HE21 0.07 -0.10 -0.17 -0.04 6.97 6.73 3d76A1 GLN 109 HE22 0.16 0.12 0.00 -0.04 7.69 7.93 3d76A1 GLU 110 H -0.08 0.68 -0.09 -0.55 8.60 8.56 3d76A1 GLU 110 HA -0.02 -0.01 0.56 -0.75 4.29 4.07 3d76A1 GLU 110 HB2 -0.07 0.19 0.16 -0.04 2.09 2.33 3d76A1 GLU 110 HB3 -0.03 -0.06 -0.09 -0.04 1.99 1.77 3d76A1 GLU 110 HG2 -0.03 -0.07 0.04 -0.04 2.34 2.23 3d76A1 GLU 110 HG3 -0.04 -0.03 0.06 -0.04 2.34 2.29 3d76A1 SER 111 H -0.02 0.31 -0.45 -0.55 8.46 7.76 3d76A1 SER 111 HA -0.00 0.13 0.64 -0.75 4.49 4.50 3d76A1 SER 111 HB2 0.00 0.00 0.03 -0.04 3.95 3.94 3d76A1 SER 111 HB3 -0.00 -0.09 0.03 -0.04 3.93 3.82 3d76A1 ALA 112 H 0.03 0.72 0.16 -0.55 8.40 8.77 3d76A1 ALA 112 HA 0.04 0.05 0.39 -0.75 4.34 4.07 3d76A1 ALA 112 HB3 0.05 -0.03 0.07 -0.04 1.41 1.46 3d76A1 PRO 113 HA 0.13 0.14 0.17 -0.51 4.44 4.37 3d76A1 PRO 113 HB2 0.08 0.01 0.20 -0.04 2.28 2.52 3d76A1 PRO 113 HB3 0.06 0.27 0.09 -0.04 2.02 2.40 3d76A1 PRO 113 HG2 0.05 -0.03 -0.02 -0.04 2.03 1.99 3d76A1 PRO 113 HG3 0.04 0.08 0.01 -0.04 2.03 2.13 3d76A1 PRO 113 HD2 0.04 0.07 0.02 -0.04 3.68 3.76 3d76A1 PRO 113 HD3 0.04 0.25 -0.20 -0.04 3.65 3.69 3d76A1 ASP 114 H 0.10 0.08 -0.25 -0.55 8.40 7.78 3d76A1 ASP 114 HA 0.17 0.27 0.40 -0.75 4.63 4.72 3d76A1 ASP 114 HB2 0.07 -0.04 0.02 -0.04 2.71 2.72 3d76A1 ASP 114 HB3 0.12 -0.01 0.10 -0.04 2.70 2.86 3d76A1 VAL 115 H 0.20 0.36 0.12 -0.55 8.24 8.37 3d76A1 VAL 115 HA 0.13 0.07 0.26 -0.75 4.13 3.83 3d76A1 VAL 115 HB 0.21 0.14 0.10 -0.04 2.12 2.53 3d76A1 VAL 115 HG13 0.12 -0.02 -0.08 -0.04 0.97 0.95 3d76A1 VAL 115 HG23 0.04 -0.03 -0.10 -0.04 0.95 0.82 3d76A1 TRP 116 H 0.42 0.12 -0.07 -0.55 7.97 7.89 3d76A1 TRP 116 HA 0.20 0.12 0.51 -0.75 4.62 4.71 3d76A1 TRP 116 HB2 0.08 -0.02 0.01 -0.04 3.23 3.26 3d76A1 TRP 116 HB3 0.09 0.05 0.11 -0.04 3.23 3.44 3d76A1 TRP 116 HD1 0.05 0.01 -0.24 -0.04 7.22 7.00 3d76A1 TRP 116 HE1 0.04 -0.08 -0.15 -0.04 10.20 9.97 3d76A1 TRP 116 HE3 0.07 -0.00 -0.13 -0.04 7.59 7.49 3d76A1 TRP 116 HZ2 0.04 -0.07 -0.09 -0.04 7.44 7.28 3d76A1 TRP 116 HZ3 0.05 -0.01 -0.14 -0.04 7.13 6.99 3d76A1 TRP 116 HH2 0.04 -0.05 -0.10 -0.04 7.19 7.04 3d76A1 PHE 117 H 0.13 0.32 0.16 -0.55 8.34 8.40 3d76A1 PHE 117 HA 0.01 0.18 0.81 -0.75 4.62 4.87 3d76A1 PHE 117 HB2 -0.08 0.10 -0.11 -0.04 3.15 3.03 3d76A1 PHE 117 HB3 -0.33 -0.01 -0.00 -0.04 3.06 2.67 3d76A1 PHE 117 HD2 -0.25 0.02 -0.16 -0.04 7.28 6.85 3d76A1 PHE 117 HE2 -0.06 -0.06 -0.10 -0.04 7.38 7.12 3d76A1 PHE 117 HZ 0.09 -0.07 -0.05 -0.04 7.32 7.24 3d76A1 VAL 118 H -0.80 0.25 0.05 -0.55 8.24 7.19 3d76A1 VAL 118 HA -0.29 0.15 0.85 -0.75 4.13 4.08 3d76A1 VAL 118 HB -0.15 0.01 0.08 -0.04 2.12 2.01 3d76A1 VAL 118 HG13 0.13 0.01 -0.12 -0.04 0.97 0.95 3d76A1 VAL 118 HG23 0.09 0.02 -0.26 -0.04 0.95 0.75 3d76A1 ILE 119 H -0.15 0.19 -0.06 -0.55 8.25 7.67 3d76A1 ILE 119 HA -0.06 0.17 0.40 -0.75 4.18 3.93 3d76A1 ILE 119 HB 0.01 0.01 0.01 -0.04 1.89 1.88 3d76A1 ILE 119 HG12 -0.11 0.03 -0.12 -0.04 1.49 1.24 3d76A1 ILE 119 HG13 -0.08 0.02 -0.14 -0.04 1.21 0.98 3d76A1 ILE 119 HG23 -0.00 -0.00 -0.05 -0.04 0.93 0.84 3d76A1 ILE 119 HD13 -0.42 0.01 -0.10 -0.04 0.88 0.33