============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 18 0.900 30.294 34.063 2.166 -99.200 -91.000 TYR 30 0.840 27.664 37.274 15.046 -99.200 -91.000 TYR 31 0.840 30.842 35.540 7.384 -99.200 -91.000 TRP 39 1.040 27.670 46.775 4.252 -99.200 -91.000 TRP6 39 1.020 29.179 48.158 3.060 -99.200 -91.000 TRP 45 1.040 34.111 40.726 13.908 -99.200 -91.000 TRP6 45 1.020 32.900 40.090 15.836 -99.200 -91.000 TYR 48 0.840 38.894 47.581 7.972 -99.200 -91.000 TRP 54 1.040 40.226 35.925 -4.560 -99.200 -91.000 TRP6 54 1.020 38.081 36.776 -4.047 -99.200 -91.000 PHE 57 1.000 38.223 37.296 -8.877 -99.200 -91.000 PHE 75 1.000 36.702 41.203 1.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1yD1 MET 0 HA 0.02 0.01 0.11 -0.75 4.52 3.91 1x1yD1 MET 0 HB2 0.01 -0.04 0.05 -0.04 2.15 2.12 1x1yD1 MET 0 HB3 0.00 -0.05 0.12 -0.04 2.03 2.06 1x1yD1 MET 0 HG2 0.02 -0.02 -0.03 -0.04 2.63 2.55 1x1yD1 MET 0 HG3 0.01 -0.06 -0.03 -0.04 2.56 2.44 1x1yD1 MET 0 HE3 0.04 -0.01 -0.27 -0.04 2.10 1.81 1x1yD1 LYS 1 H 0.01 0.46 0.11 -0.55 8.42 8.44 1x1yD1 LYS 1 HA -0.02 0.00 0.53 -0.75 4.32 4.08 1x1yD1 LYS 1 HB2 -0.05 -0.01 0.04 -0.04 1.87 1.81 1x1yD1 LYS 1 HB3 -0.03 0.05 0.15 -0.04 1.79 1.92 1x1yD1 LYS 1 HG2 -0.06 -0.01 0.01 -0.04 1.46 1.36 1x1yD1 LYS 1 HG3 -0.02 -0.03 -0.16 -0.04 1.46 1.20 1x1yD1 LYS 1 HD2 -0.02 -0.08 0.15 -0.04 1.69 1.69 1x1yD1 LYS 1 HD3 -0.04 -0.04 0.03 -0.04 1.68 1.59 1x1yD1 LYS 1 HE2 -0.03 -0.07 -0.03 -0.04 2.99 2.82 1x1yD1 LYS 1 HE3 -0.03 0.37 0.19 -0.04 2.99 3.48 1x1yD1 LYS 2 H -0.01 0.23 0.28 -0.55 8.42 8.36 1x1yD1 LYS 2 HA 0.00 0.18 1.05 -0.75 4.32 4.79 1x1yD1 LYS 2 HB2 -0.00 0.06 -0.05 -0.04 1.87 1.84 1x1yD1 LYS 2 HB3 -0.01 -0.01 0.13 -0.04 1.79 1.85 1x1yD1 LYS 2 HG2 -0.01 -0.05 -0.05 -0.04 1.46 1.31 1x1yD1 LYS 2 HG3 -0.01 -0.06 -0.29 -0.04 1.46 1.05 1x1yD1 LYS 2 HD2 -0.01 0.16 0.15 -0.04 1.69 1.95 1x1yD1 LYS 2 HD3 0.00 -0.00 0.01 -0.04 1.68 1.64 1x1yD1 LYS 2 HE2 -0.01 -0.04 -0.15 -0.04 2.99 2.74 1x1yD1 LYS 2 HE3 -0.00 -0.06 -0.08 -0.04 2.99 2.81 1x1yD1 ALA 3 H -0.02 0.67 0.41 -0.55 8.40 8.92 1x1yD1 ALA 3 HA -0.04 0.19 0.93 -0.75 4.34 4.65 1x1yD1 ALA 3 HB3 -0.05 0.01 -0.08 -0.04 1.41 1.25 1x1yD1 VAL 4 H -0.07 0.26 0.19 -0.55 8.24 8.07 1x1yD1 VAL 4 HA -0.06 0.27 1.19 -0.75 4.13 4.77 1x1yD1 VAL 4 HB -0.04 -0.00 0.08 -0.04 2.12 2.12 1x1yD1 VAL 4 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 1x1yD1 VAL 4 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 1x1yD1 ILE 5 H -0.11 0.70 0.36 -0.55 8.25 8.65 1x1yD1 ILE 5 HA -0.19 0.20 0.92 -0.75 4.18 4.36 1x1yD1 ILE 5 HB -0.72 -0.08 0.17 -0.04 1.89 1.22 1x1yD1 ILE 5 HG12 -0.41 0.07 -0.17 -0.04 1.49 0.93 1x1yD1 ILE 5 HG13 -0.39 -0.02 -0.44 -0.04 1.21 0.32 1x1yD1 ILE 5 HG23 -0.57 -0.01 -0.21 -0.04 0.93 0.10 1x1yD1 ILE 5 HD13 -1.12 -0.00 -0.14 -0.04 0.88 -0.42 1x1yD1 ASN 6 H -0.07 0.27 0.01 -0.55 8.53 8.20 1x1yD1 ASN 6 HA 0.04 0.07 0.71 -0.75 4.76 4.82 1x1yD1 ASN 6 HB2 -0.01 0.05 0.17 -0.04 2.88 3.05 1x1yD1 ASN 6 HB3 0.01 -0.03 0.05 -0.04 2.79 2.79 1x1yD1 ASN 6 HD21 -0.01 0.06 -0.05 -0.04 7.03 6.98 1x1yD1 ASN 6 HD22 -0.02 0.03 -0.00 -0.04 7.74 7.71 1x1yD1 GLY 7 H 0.16 0.58 0.01 -0.55 8.43 8.63 1x1yD1 GLY 7 HA2 0.17 -0.03 0.28 -0.51 4.01 3.92 1x1yD1 GLY 7 HA3 0.22 0.33 0.32 -0.51 4.01 4.37 1x1yD1 GLU 8 H 0.06 0.04 -0.29 -0.55 8.60 7.87 1x1yD1 GLU 8 HA 0.03 0.10 0.35 -0.75 4.29 4.02 1x1yD1 GLU 8 HB2 0.02 0.05 0.10 -0.04 2.09 2.22 1x1yD1 GLU 8 HB3 0.03 -0.10 0.07 -0.04 1.99 1.95 1x1yD1 GLU 8 HG2 0.02 0.09 -0.32 -0.04 2.34 2.08 1x1yD1 GLU 8 HG3 0.02 0.01 -0.06 -0.04 2.34 2.27 1x1yD1 GLN 9 H 0.02 0.53 -0.43 -0.55 8.47 8.04 1x1yD1 GLN 9 HA 0.01 0.18 0.75 -0.75 4.36 4.54 1x1yD1 GLN 9 HB2 -0.01 0.08 0.06 -0.04 2.15 2.24 1x1yD1 GLN 9 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.04 1x1yD1 GLN 9 HG2 0.00 0.05 -0.09 -0.04 2.40 2.32 1x1yD1 GLN 9 HG3 0.01 -0.13 -0.14 -0.04 2.39 2.09 1x1yD1 GLN 9 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.93 1x1yD1 GLN 9 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.59 1x1yD1 ILE 10 H 0.02 0.35 -0.18 -0.55 8.25 7.89 1x1yD1 ILE 10 HA -0.00 0.00 0.52 -0.75 4.18 3.95 1x1yD1 ILE 10 HB 0.04 0.12 0.17 -0.04 1.89 2.18 1x1yD1 ILE 10 HG12 -0.00 0.06 -0.11 -0.04 1.49 1.40 1x1yD1 ILE 10 HG13 -0.01 -0.06 -0.08 -0.04 1.21 1.02 1x1yD1 ILE 10 HG23 0.02 -0.05 -0.15 -0.04 0.93 0.71 1x1yD1 ILE 10 HD13 -0.07 -0.01 -0.20 -0.04 0.88 0.56 1x1yD1 ARG 11 H 0.01 0.11 0.20 -0.55 8.46 8.22 1x1yD1 ARG 11 HA 0.01 0.26 0.93 -0.75 4.34 4.79 1x1yD1 ARG 11 HB2 0.01 -0.02 0.10 -0.04 1.90 1.94 1x1yD1 ARG 11 HB3 0.01 -0.01 0.19 -0.04 1.80 1.94 1x1yD1 ARG 11 HG2 0.01 0.01 -0.02 -0.04 1.67 1.63 1x1yD1 ARG 11 HG3 0.01 0.07 -0.36 -0.04 1.67 1.34 1x1yD1 ARG 11 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 1x1yD1 ARG 11 HD3 0.00 -0.04 0.02 -0.04 3.22 3.17 1x1yD1 SER 12 H 0.02 0.11 0.00 -0.55 8.46 8.04 1x1yD1 SER 12 HA 0.02 0.39 0.47 -0.75 4.49 4.62 1x1yD1 SER 12 HB2 0.03 -0.05 0.23 -0.04 3.95 4.12 1x1yD1 SER 12 HB3 0.02 0.39 0.04 -0.04 3.93 4.34 1x1yD1 ILE 13 H 0.04 0.30 0.21 -0.55 8.25 8.26 1x1yD1 ILE 13 HA 0.05 0.07 0.43 -0.75 4.18 3.99 1x1yD1 ILE 13 HB 0.07 0.11 0.18 -0.04 1.89 2.21 1x1yD1 ILE 13 HG12 0.14 0.06 0.01 -0.04 1.49 1.66 1x1yD1 ILE 13 HG13 0.25 -0.01 -0.10 -0.04 1.21 1.30 1x1yD1 ILE 13 HG23 0.08 0.03 0.04 -0.04 0.93 1.04 1x1yD1 ILE 13 HD13 0.07 -0.02 -0.04 -0.04 0.88 0.86 1x1yD1 SER 14 H 0.07 0.15 -0.09 -0.55 8.46 8.04 1x1yD1 SER 14 HA 0.16 0.14 0.44 -0.75 4.49 4.47 1x1yD1 SER 14 HB2 0.05 0.09 0.05 -0.04 3.95 4.09 1x1yD1 SER 14 HB3 0.05 0.06 0.09 -0.04 3.93 4.08 1x1yD1 ASP 15 H 0.04 0.07 -0.54 -0.55 8.40 7.42 1x1yD1 ASP 15 HA 0.02 0.12 0.42 -0.75 4.63 4.44 1x1yD1 ASP 15 HB2 0.02 -0.07 0.13 -0.04 2.71 2.75 1x1yD1 ASP 15 HB3 0.01 0.03 0.08 -0.04 2.70 2.77 1x1yD1 LEU 16 H 0.01 0.34 -0.18 -0.55 8.37 8.00 1x1yD1 LEU 16 HA -0.09 0.04 0.39 -0.75 4.35 3.93 1x1yD1 LEU 16 HB2 -0.01 0.00 0.07 -0.04 1.64 1.65 1x1yD1 LEU 16 HB3 -0.08 0.18 0.14 -0.04 1.64 1.84 1x1yD1 LEU 16 HG -0.18 0.01 -0.19 -0.04 1.64 1.23 1x1yD1 LEU 16 HD13 -0.40 -0.01 -0.03 -0.04 0.93 0.46 1x1yD1 LEU 16 HD23 0.19 0.00 -0.10 -0.04 0.89 0.94 1x1yD1 HIS 17 H 0.08 0.44 -0.15 -0.55 8.41 8.23 1x1yD1 HIS 17 HA 0.14 0.03 0.39 -0.75 4.63 4.43 1x1yD1 HIS 17 HB2 0.07 0.08 0.12 -0.04 3.26 3.49 1x1yD1 HIS 17 HB3 0.21 -0.00 -0.05 -0.04 3.20 3.32 1x1yD1 HIS 17 HD2 0.04 0.04 -0.17 -0.04 6.97 6.83 1x1yD1 HIS 17 HE1 0.12 0.01 -0.32 -0.04 7.75 7.52 1x1yD1 GLN 18 H 0.11 0.49 -0.23 -0.55 8.47 8.29 1x1yD1 GLN 18 HA 0.08 0.07 0.44 -0.75 4.36 4.20 1x1yD1 GLN 18 HB2 0.03 0.06 0.14 -0.04 2.15 2.34 1x1yD1 GLN 18 HB3 0.02 -0.02 0.03 -0.04 2.02 2.01 1x1yD1 GLN 18 HG2 0.05 -0.01 0.02 -0.04 2.40 2.43 1x1yD1 GLN 18 HG3 0.07 0.19 0.11 -0.04 2.39 2.72 1x1yD1 GLN 18 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.88 1x1yD1 GLN 18 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.64 1x1yD1 THR 19 H -0.01 0.37 -0.33 -0.55 8.28 7.76 1x1yD1 THR 19 HA -0.05 0.06 0.48 -0.75 4.39 4.12 1x1yD1 THR 19 HB -0.12 0.12 0.16 -0.04 4.32 4.44 1x1yD1 THR 19 HG23 -0.13 -0.04 -0.04 -0.04 1.22 0.97 1x1yD1 LEU 20 H -0.06 0.48 -0.12 -0.55 8.37 8.13 1x1yD1 LEU 20 HA -0.08 0.02 0.36 -0.75 4.35 3.90 1x1yD1 LEU 20 HB2 -0.01 0.07 0.07 -0.04 1.64 1.73 1x1yD1 LEU 20 HB3 -0.02 -0.01 -0.06 -0.04 1.64 1.51 1x1yD1 LEU 20 HG -0.12 0.23 0.02 -0.04 1.64 1.72 1x1yD1 LEU 20 HD13 0.11 -0.03 -0.11 -0.04 0.93 0.85 1x1yD1 LEU 20 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.64 1x1yD1 LYS 21 H -0.07 0.48 -0.32 -0.55 8.42 7.96 1x1yD1 LYS 21 HA -0.39 -0.04 0.34 -0.75 4.32 3.48 1x1yD1 LYS 21 HB2 -0.04 0.01 0.09 -0.04 1.87 1.89 1x1yD1 LYS 21 HB3 -0.04 0.13 0.13 -0.04 1.79 1.98 1x1yD1 LYS 21 HG2 -0.09 0.02 -0.21 -0.04 1.46 1.13 1x1yD1 LYS 21 HG3 -0.20 -0.01 -0.06 -0.04 1.46 1.14 1x1yD1 LYS 21 HD2 0.12 -0.04 -0.06 -0.04 1.69 1.67 1x1yD1 LYS 21 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1x1yD1 LYS 21 HE2 -0.05 -0.04 -0.07 -0.04 2.99 2.79 1x1yD1 LYS 21 HE3 -0.07 0.14 -0.06 -0.04 2.99 2.96 1x1yD1 LYS 22 H -0.07 0.37 -0.27 -0.55 8.42 7.90 1x1yD1 LYS 22 HA -0.05 0.07 0.49 -0.75 4.32 4.07 1x1yD1 LYS 22 HB2 -0.03 -0.00 0.13 -0.04 1.87 1.92 1x1yD1 LYS 22 HB3 -0.05 0.07 0.24 -0.04 1.79 2.01 1x1yD1 LYS 22 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.35 1x1yD1 LYS 22 HG3 -0.04 0.03 -0.29 -0.04 1.46 1.13 1x1yD1 LYS 22 HD2 -0.03 0.02 0.10 -0.04 1.69 1.74 1x1yD1 LYS 22 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 1x1yD1 LYS 22 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1x1yD1 LYS 22 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1x1yD1 GLU 23 H -0.07 0.61 0.11 -0.55 8.60 8.71 1x1yD1 GLU 23 HA -0.04 0.04 0.46 -0.75 4.29 3.99 1x1yD1 GLU 23 HB2 -0.08 0.01 0.10 -0.04 2.09 2.08 1x1yD1 GLU 23 HB3 -0.06 -0.11 0.14 -0.04 1.99 1.92 1x1yD1 GLU 23 HG2 -0.07 0.11 0.18 -0.04 2.34 2.52 1x1yD1 GLU 23 HG3 -0.10 0.05 0.07 -0.04 2.34 2.32 1x1yD1 LEU 24 H -0.07 0.46 -0.43 -0.55 8.37 7.78 1x1yD1 LEU 24 HA -0.03 0.21 0.87 -0.75 4.35 4.65 1x1yD1 LEU 24 HB2 -0.09 0.08 -0.02 -0.04 1.64 1.57 1x1yD1 LEU 24 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.61 1x1yD1 LEU 24 HG -0.00 -0.08 -0.17 -0.04 1.64 1.34 1x1yD1 LEU 24 HD13 0.16 -0.03 -0.10 -0.04 0.93 0.92 1x1yD1 LEU 24 HD23 0.04 0.03 -0.17 -0.04 0.89 0.76 1x1yD1 ALA 25 H -0.04 0.41 -0.28 -0.55 8.40 7.94 1x1yD1 ALA 25 HA -0.00 0.04 0.38 -0.75 4.34 4.00 1x1yD1 ALA 25 HB3 0.05 0.00 0.03 -0.04 1.41 1.45 1x1yD1 LEU 26 H -0.16 0.41 -0.03 -0.55 8.37 8.04 1x1yD1 LEU 26 HA -0.43 0.11 0.41 -0.75 4.35 3.69 1x1yD1 LEU 26 HB2 -0.51 -0.05 0.06 -0.04 1.64 1.09 1x1yD1 LEU 26 HB3 -0.71 -0.08 0.05 -0.04 1.64 0.86 1x1yD1 LEU 26 HG -0.32 0.13 -0.10 -0.04 1.64 1.31 1x1yD1 LEU 26 HD13 -1.04 -0.05 -0.19 -0.04 0.93 -0.40 1x1yD1 LEU 26 HD23 -0.21 0.03 -0.15 -0.04 0.89 0.52 1x1yD1 PRO 27 HA -0.70 0.10 0.43 -0.51 4.44 3.77 1x1yD1 PRO 27 HB2 -2.39 -0.14 0.01 -0.04 2.28 -0.28 1x1yD1 PRO 27 HB3 -2.70 0.13 0.12 -0.04 2.02 -0.47 1x1yD1 PRO 27 HG2 -0.90 -0.13 0.01 -0.04 2.03 0.96 1x1yD1 PRO 27 HG3 -1.11 0.09 0.02 -0.04 2.03 0.99 1x1yD1 PRO 27 HD2 -0.95 0.02 0.18 -0.04 3.68 2.90 1x1yD1 PRO 27 HD3 -3.03 0.23 0.17 -0.04 3.65 0.98 1x1yD1 GLU 28 H -0.29 0.16 0.17 -0.55 8.60 8.09 1x1yD1 GLU 28 HA -0.13 0.16 0.40 -0.75 4.29 3.96 1x1yD1 GLU 28 HB2 -0.05 0.04 0.14 -0.04 2.09 2.18 1x1yD1 GLU 28 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.95 1x1yD1 GLU 28 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 1x1yD1 GLU 28 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.25 1x1yD1 TYR 29 H -0.62 0.02 -0.32 -0.55 8.29 6.82 1x1yD1 TYR 29 HA -0.05 0.18 0.52 -0.75 4.56 4.46 1x1yD1 TYR 29 HB2 -0.05 0.01 0.07 -0.04 3.06 3.04 1x1yD1 TYR 29 HB3 -0.04 -0.00 0.01 -0.04 2.98 2.90 1x1yD1 TYR 29 HD2 -0.07 -0.02 -0.28 -0.04 7.15 6.74 1x1yD1 TYR 29 HE2 -0.05 0.01 -0.05 -0.04 6.85 6.72 1x1yD1 TYR 30 H -0.25 0.49 -0.66 -0.55 8.29 7.33 1x1yD1 TYR 30 HA -0.16 -0.10 0.26 -0.75 4.56 3.80 1x1yD1 TYR 30 HB2 -0.33 0.22 0.01 -0.04 3.06 2.92 1x1yD1 TYR 30 HB3 -0.16 0.06 -0.02 -0.04 2.98 2.81 1x1yD1 TYR 30 HD2 -0.11 0.09 -0.08 -0.04 7.15 7.00 1x1yD1 TYR 30 HE2 0.07 0.03 -0.23 -0.04 6.85 6.68 1x1yD1 GLY 31 H -0.26 0.03 0.13 -0.55 8.43 7.78 1x1yD1 GLY 31 HA2 -0.19 0.21 0.35 -0.51 4.01 3.88 1x1yD1 GLY 31 HA3 -0.25 -0.09 0.30 -0.51 4.01 3.46 1x1yD1 GLU 32 H -1.90 0.04 -0.33 -0.55 8.60 5.87 1x1yD1 GLU 32 HA -0.98 -0.01 0.23 -0.75 4.29 2.77 1x1yD1 GLU 32 HB2 -0.29 0.23 -0.11 -0.04 2.09 1.88 1x1yD1 GLU 32 HB3 -0.28 -0.11 0.14 -0.04 1.99 1.70 1x1yD1 GLU 32 HG2 0.14 -0.05 -0.16 -0.04 2.34 2.23 1x1yD1 GLU 32 HG3 -0.19 0.23 -0.31 -0.04 2.34 2.03 1x1yD1 ASN 33 H -0.56 0.14 -0.03 -0.55 8.53 7.54 1x1yD1 ASN 33 HA -0.21 0.18 0.51 -0.75 4.76 4.48 1x1yD1 ASN 33 HB2 -0.07 -0.07 0.12 -0.04 2.88 2.82 1x1yD1 ASN 33 HB3 -0.18 0.29 -0.12 -0.04 2.79 2.74 1x1yD1 ASN 33 HD21 -0.13 0.00 -0.08 -0.04 7.03 6.77 1x1yD1 ASN 33 HD22 -0.19 0.39 -0.24 -0.04 7.74 7.66 1x1yD1 LEU 34 H 0.05 0.24 0.12 -0.55 8.37 8.23 1x1yD1 LEU 34 HA 0.18 0.11 0.41 -0.75 4.35 4.30 1x1yD1 LEU 34 HB2 0.06 0.02 0.10 -0.04 1.64 1.77 1x1yD1 LEU 34 HB3 0.09 0.09 0.02 -0.04 1.64 1.79 1x1yD1 LEU 34 HG 0.12 -0.03 0.06 -0.04 1.64 1.74 1x1yD1 LEU 34 HD13 0.07 0.03 -0.01 -0.04 0.93 0.98 1x1yD1 LEU 34 HD23 0.18 0.02 -0.16 -0.04 0.89 0.89 1x1yD1 ALA 35 H 0.03 0.12 -0.08 -0.55 8.40 7.93 1x1yD1 ALA 35 HA 0.14 0.15 0.43 -0.75 4.34 4.30 1x1yD1 ALA 35 HB3 0.04 0.04 0.03 -0.04 1.41 1.48 1x1yD1 ALA 36 H -0.01 0.04 -0.35 -0.55 8.40 7.54 1x1yD1 ALA 36 HA 0.07 0.15 0.40 -0.75 4.34 4.21 1x1yD1 ALA 36 HB3 -0.21 -0.01 0.05 -0.04 1.41 1.20 1x1yD1 LEU 37 H 0.15 0.37 -0.19 -0.55 8.37 8.16 1x1yD1 LEU 37 HA 0.27 0.06 0.40 -0.75 4.35 4.32 1x1yD1 LEU 37 HB2 0.35 -0.02 0.05 -0.04 1.64 1.97 1x1yD1 LEU 37 HB3 0.19 0.08 0.13 -0.04 1.64 2.01 1x1yD1 LEU 37 HG -0.14 0.04 -0.25 -0.04 1.64 1.25 1x1yD1 LEU 37 HD13 -0.06 -0.00 -0.03 -0.04 0.93 0.80 1x1yD1 LEU 37 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1x1yD1 TRP 38 H 0.30 0.55 -0.12 -0.55 7.97 8.15 1x1yD1 TRP 38 HA -0.01 0.05 0.37 -0.75 4.62 4.27 1x1yD1 TRP 38 HB2 0.02 -0.03 0.09 -0.04 3.23 3.26 1x1yD1 TRP 38 HB3 0.02 0.05 0.16 -0.04 3.23 3.42 1x1yD1 TRP 38 HD1 0.03 0.00 -0.15 -0.04 7.22 7.06 1x1yD1 TRP 38 HE1 0.03 0.02 -0.08 -0.04 10.20 10.12 1x1yD1 TRP 38 HE3 0.00 -0.03 -0.00 -0.04 7.59 7.52 1x1yD1 TRP 38 HZ2 0.02 0.03 -0.04 -0.04 7.44 7.41 1x1yD1 TRP 38 HZ3 0.02 -0.04 -0.40 -0.04 7.13 6.67 1x1yD1 TRP 38 HH2 0.02 0.09 -0.10 -0.04 7.19 7.16 1x1yD1 ASP 39 H 0.19 0.44 -0.26 -0.55 8.40 8.22 1x1yD1 ASP 39 HA -0.08 0.06 0.33 -0.75 4.63 4.19 1x1yD1 ASP 39 HB2 0.15 0.03 0.09 -0.04 2.71 2.94 1x1yD1 ASP 39 HB3 0.11 0.03 0.13 -0.04 2.70 2.93 1x1yD1 ALA 40 H 0.06 0.52 -0.17 -0.55 8.40 8.26 1x1yD1 ALA 40 HA 0.11 0.06 0.36 -0.75 4.34 4.11 1x1yD1 ALA 40 HB3 -0.06 0.00 0.08 -0.04 1.41 1.39 1x1yD1 LEU 41 H -0.11 0.57 -0.16 -0.55 8.37 8.12 1x1yD1 LEU 41 HA -0.02 0.04 0.44 -0.75 4.35 4.05 1x1yD1 LEU 41 HB2 -0.25 0.07 0.08 -0.04 1.64 1.50 1x1yD1 LEU 41 HB3 -0.06 -0.03 -0.01 -0.04 1.64 1.50 1x1yD1 LEU 41 HG -0.22 0.15 0.01 -0.04 1.64 1.54 1x1yD1 LEU 41 HD13 -0.61 -0.03 -0.17 -0.04 0.93 0.08 1x1yD1 LEU 41 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 1x1yD1 THR 42 H -0.34 0.36 -0.33 -0.55 8.28 7.43 1x1yD1 THR 42 HA -0.15 0.20 0.86 -0.75 4.39 4.55 1x1yD1 THR 42 HB -0.34 -0.04 0.12 -0.04 4.32 4.02 1x1yD1 THR 42 HG23 -1.27 -0.02 -0.06 -0.04 1.22 -0.17 1x1yD1 GLY 43 H -0.00 0.18 -0.25 -0.55 8.43 7.81 1x1yD1 GLY 43 HA2 0.03 0.12 0.60 -0.51 4.01 4.25 1x1yD1 GLY 43 HA3 0.05 -0.05 0.35 -0.51 4.01 3.85 1x1yD1 TRP 44 H 0.11 0.21 0.01 -0.55 7.97 7.74 1x1yD1 TRP 44 HA -0.04 0.05 0.56 -0.75 4.62 4.44 1x1yD1 TRP 44 HB2 -0.01 0.04 -0.08 -0.04 3.23 3.14 1x1yD1 TRP 44 HB3 -0.07 -0.02 0.18 -0.04 3.23 3.28 1x1yD1 TRP 44 HD1 -0.12 0.05 -0.29 -0.04 7.22 6.81 1x1yD1 TRP 44 HE1 -0.11 0.55 0.10 -0.04 10.20 10.69 1x1yD1 TRP 44 HE3 0.06 0.09 0.08 -0.04 7.59 7.78 1x1yD1 TRP 44 HZ2 -0.09 0.05 -0.06 -0.04 7.44 7.29 1x1yD1 TRP 44 HZ3 0.11 -0.03 0.03 -0.04 7.13 7.20 1x1yD1 TRP 44 HH2 -0.03 -0.06 0.03 -0.04 7.19 7.09 1x1yD1 VAL 45 H 0.17 0.59 0.26 -0.55 8.24 8.72 1x1yD1 VAL 45 HA 0.03 0.08 0.40 -0.75 4.13 3.89 1x1yD1 VAL 45 HB -0.17 0.03 0.11 -0.04 2.12 2.05 1x1yD1 VAL 45 HG13 -0.45 -0.01 -0.15 -0.04 0.97 0.32 1x1yD1 VAL 45 HG23 0.03 0.00 -0.07 -0.04 0.95 0.87 1x1yD1 GLU 46 H -0.20 0.12 0.19 -0.55 8.60 8.15 1x1yD1 GLU 46 HA -0.20 0.11 0.69 -0.75 4.29 4.13 1x1yD1 GLU 46 HB2 -0.15 0.01 0.11 -0.04 2.09 2.02 1x1yD1 GLU 46 HB3 -0.13 -0.04 0.11 -0.04 1.99 1.89 1x1yD1 GLU 46 HG2 -0.07 0.18 -0.05 -0.04 2.34 2.36 1x1yD1 GLU 46 HG3 -0.08 -0.04 0.08 -0.04 2.34 2.26 1x1yD1 TYR 47 H -0.01 0.19 0.21 -0.55 8.29 8.13 1x1yD1 TYR 47 HA 0.00 0.17 0.48 -0.75 4.56 4.47 1x1yD1 TYR 47 HB2 -0.01 -0.01 0.05 -0.04 3.06 3.05 1x1yD1 TYR 47 HB3 -0.00 -0.04 0.15 -0.04 2.98 3.05 1x1yD1 TYR 47 HD2 -0.00 0.01 -0.06 -0.04 7.15 7.06 1x1yD1 TYR 47 HE2 0.00 0.02 -0.12 -0.04 6.85 6.72 1x1yD1 PRO 48 HA 0.22 0.14 0.48 -0.51 4.44 4.77 1x1yD1 PRO 48 HB2 0.06 0.01 -0.01 -0.04 2.28 2.29 1x1yD1 PRO 48 HB3 0.06 0.01 0.11 -0.04 2.02 2.16 1x1yD1 PRO 48 HG2 0.03 0.00 0.10 -0.04 2.03 2.13 1x1yD1 PRO 48 HG3 0.05 -0.00 0.10 -0.04 2.03 2.13 1x1yD1 PRO 48 HD2 0.04 0.15 0.31 -0.04 3.68 4.14 1x1yD1 PRO 48 HD3 0.05 0.14 0.41 -0.04 3.65 4.20 1x1yD1 LEU 49 H 0.22 0.56 0.38 -0.55 8.37 8.98 1x1yD1 LEU 49 HA 0.08 0.38 1.01 -0.75 4.35 5.06 1x1yD1 LEU 49 HB2 0.05 0.24 -0.03 -0.04 1.64 1.87 1x1yD1 LEU 49 HB3 0.41 -0.02 0.07 -0.04 1.64 2.06 1x1yD1 LEU 49 HG 0.14 -0.14 -0.44 -0.04 1.64 1.16 1x1yD1 LEU 49 HD13 0.03 0.00 -0.21 -0.04 0.93 0.71 1x1yD1 LEU 49 HD23 0.21 -0.01 -0.13 -0.04 0.89 0.92 1x1yD1 VAL 50 H 0.04 0.60 0.25 -0.55 8.24 8.59 1x1yD1 VAL 50 HA 0.04 0.20 1.07 -0.75 4.13 4.69 1x1yD1 VAL 50 HB 0.02 0.05 0.18 -0.04 2.12 2.33 1x1yD1 VAL 50 HG13 0.01 -0.03 -0.19 -0.04 0.97 0.72 1x1yD1 VAL 50 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.79 1x1yD1 LEU 51 H 0.01 0.74 0.32 -0.55 8.37 8.89 1x1yD1 LEU 51 HA -0.06 0.22 0.98 -0.75 4.35 4.74 1x1yD1 LEU 51 HB2 -0.16 0.05 -0.06 -0.04 1.64 1.43 1x1yD1 LEU 51 HB3 -0.11 -0.01 0.14 -0.04 1.64 1.62 1x1yD1 LEU 51 HG -0.12 -0.11 -0.32 -0.04 1.64 1.05 1x1yD1 LEU 51 HD13 -0.31 0.03 -0.19 -0.04 0.93 0.42 1x1yD1 LEU 51 HD23 -1.08 -0.01 -0.11 -0.04 0.89 -0.35 1x1yD1 GLU 52 H -0.04 0.91 0.37 -0.55 8.60 9.29 1x1yD1 GLU 52 HA 0.04 0.16 1.01 -0.75 4.29 4.75 1x1yD1 GLU 52 HB2 0.01 0.05 0.03 -0.04 2.09 2.14 1x1yD1 GLU 52 HB3 0.00 -0.06 0.28 -0.04 1.99 2.18 1x1yD1 GLU 52 HG2 0.05 -0.08 -0.17 -0.04 2.34 2.10 1x1yD1 GLU 52 HG3 0.03 0.02 -0.01 -0.04 2.34 2.34 1x1yD1 TRP 53 H 0.21 0.69 0.27 -0.55 7.97 8.59 1x1yD1 TRP 53 HA -0.01 0.10 0.96 -0.75 4.62 4.92 1x1yD1 TRP 53 HB2 -0.06 0.02 -0.02 -0.04 3.23 3.13 1x1yD1 TRP 53 HB3 0.01 -0.05 0.20 -0.04 3.23 3.35 1x1yD1 TRP 53 HD1 0.11 0.22 -0.32 -0.04 7.22 7.18 1x1yD1 TRP 53 HE1 0.02 -0.02 -0.07 -0.04 10.20 10.08 1x1yD1 TRP 53 HE3 -0.09 0.04 -0.09 -0.04 7.59 7.41 1x1yD1 TRP 53 HZ2 -0.01 -0.06 -0.08 -0.04 7.44 7.26 1x1yD1 TRP 53 HZ3 0.14 -0.01 -0.15 -0.04 7.13 7.08 1x1yD1 TRP 53 HH2 0.16 0.02 0.02 -0.04 7.19 7.35 1x1yD1 ARG 54 H 0.21 0.71 0.38 -0.55 8.46 9.20 1x1yD1 ARG 54 HA 0.16 0.01 0.77 -0.75 4.34 4.52 1x1yD1 ARG 54 HB2 0.10 -0.02 0.21 -0.04 1.90 2.15 1x1yD1 ARG 54 HB3 0.09 -0.05 0.12 -0.04 1.80 1.92 1x1yD1 ARG 54 HG2 0.06 -0.02 -0.02 -0.04 1.67 1.66 1x1yD1 ARG 54 HG3 0.08 0.06 -0.09 -0.04 1.67 1.68 1x1yD1 ARG 54 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.14 1x1yD1 ARG 54 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 1x1yD1 GLN 55 H 0.11 0.13 0.20 -0.55 8.47 8.36 1x1yD1 GLN 55 HA 0.08 0.07 0.36 -0.75 4.36 4.12 1x1yD1 GLN 55 HB2 0.11 -0.09 0.04 -0.04 2.15 2.17 1x1yD1 GLN 55 HB3 0.06 0.02 0.15 -0.04 2.02 2.21 1x1yD1 GLN 55 HG2 0.07 -0.03 -0.11 -0.04 2.40 2.29 1x1yD1 GLN 55 HG3 0.05 0.04 -0.01 -0.04 2.39 2.42 1x1yD1 GLN 55 HE21 0.03 0.08 0.05 -0.04 6.97 7.09 1x1yD1 GLN 55 HE22 0.05 -0.02 0.05 -0.04 7.69 7.73 1x1yD1 PHE 56 H 0.17 0.38 -0.22 -0.55 8.34 8.12 1x1yD1 PHE 56 HA -0.17 0.10 0.23 -0.75 4.62 4.03 1x1yD1 PHE 56 HB2 -0.46 0.16 -0.00 -0.04 3.15 2.80 1x1yD1 PHE 56 HB3 -0.23 -0.03 0.05 -0.04 3.06 2.80 1x1yD1 PHE 56 HD2 -1.58 0.01 -0.13 -0.04 7.28 5.54 1x1yD1 PHE 56 HE2 -0.94 0.06 -0.13 -0.04 7.38 6.33 1x1yD1 PHE 56 HZ -0.32 -0.03 -0.24 -0.04 7.32 6.69 1x1yD1 GLU 57 H 0.08 0.16 -0.11 -0.55 8.60 8.18 1x1yD1 GLU 57 HA -0.16 0.06 0.34 -0.75 4.29 3.77 1x1yD1 GLU 57 HB2 0.01 -0.04 0.04 -0.04 2.09 2.06 1x1yD1 GLU 57 HB3 -0.02 0.07 -0.06 -0.04 1.99 1.95 1x1yD1 GLU 57 HG2 0.09 -0.02 0.03 -0.04 2.34 2.40 1x1yD1 GLU 57 HG3 0.03 0.07 0.01 -0.04 2.34 2.41 1x1yD1 GLN 58 H -0.01 0.08 -0.39 -0.55 8.47 7.60 1x1yD1 GLN 58 HA -0.02 0.06 0.39 -0.75 4.36 4.03 1x1yD1 GLN 58 HB2 0.03 0.09 -0.03 -0.04 2.15 2.19 1x1yD1 GLN 58 HB3 0.01 0.10 -0.08 -0.04 2.02 2.02 1x1yD1 GLN 58 HG2 0.00 0.04 0.01 -0.04 2.40 2.41 1x1yD1 GLN 58 HG3 0.02 -0.10 0.01 -0.04 2.39 2.27 1x1yD1 GLN 58 HE21 0.02 0.04 0.02 -0.04 6.97 7.01 1x1yD1 GLN 58 HE22 0.02 -0.06 0.02 -0.04 7.69 7.63 1x1yD1 SER 59 H -0.04 0.40 -0.19 -0.55 8.46 8.09 1x1yD1 SER 59 HA 0.02 0.22 0.47 -0.75 4.49 4.45 1x1yD1 SER 59 HB2 0.20 -0.10 0.05 -0.04 3.95 4.06 1x1yD1 SER 59 HB3 0.22 -0.03 0.19 -0.04 3.93 4.26 1x1yD1 LYS 60 H -0.32 0.47 -0.25 -0.55 8.42 7.76 1x1yD1 LYS 60 HA -0.23 -0.16 0.38 -0.75 4.32 3.56 1x1yD1 LYS 60 HB2 -0.69 -0.03 -0.01 -0.04 1.87 1.10 1x1yD1 LYS 60 HB3 -0.29 0.23 0.17 -0.04 1.79 1.85 1x1yD1 LYS 60 HG2 -0.09 0.09 -0.20 -0.04 1.46 1.21 1x1yD1 LYS 60 HG3 -0.11 -0.23 0.07 -0.04 1.46 1.14 1x1yD1 LYS 60 HD2 -0.04 0.03 -0.03 -0.04 1.69 1.61 1x1yD1 LYS 60 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.64 1x1yD1 LYS 60 HE2 -0.01 -0.11 0.02 -0.04 2.99 2.85 1x1yD1 LYS 60 HE3 -0.11 -0.00 -0.08 -0.04 2.99 2.75 1x1yD1 GLN 61 H -0.09 0.46 -0.25 -0.55 8.47 8.05 1x1yD1 GLN 61 HA -0.04 0.02 0.53 -0.75 4.36 4.12 1x1yD1 GLN 61 HB2 -0.03 0.19 0.15 -0.04 2.15 2.42 1x1yD1 GLN 61 HB3 -0.02 -0.01 0.05 -0.04 2.02 2.00 1x1yD1 GLN 61 HG2 -0.03 -0.05 0.02 -0.04 2.40 2.30 1x1yD1 GLN 61 HG3 -0.05 0.25 0.08 -0.04 2.39 2.62 1x1yD1 GLN 61 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 1x1yD1 GLN 61 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1x1yD1 LEU 62 H -0.02 0.39 -0.15 -0.55 8.37 8.04 1x1yD1 LEU 62 HA -0.00 0.15 0.61 -0.75 4.35 4.35 1x1yD1 LEU 62 HB2 0.00 0.14 0.07 -0.04 1.64 1.81 1x1yD1 LEU 62 HB3 0.01 -0.07 0.10 -0.04 1.64 1.64 1x1yD1 LEU 62 HG -0.00 0.05 0.07 -0.04 1.64 1.71 1x1yD1 LEU 62 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 1x1yD1 LEU 62 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 1x1yD1 THR 63 H -0.02 0.15 -0.63 -0.55 8.28 7.23 1x1yD1 THR 63 HA 0.02 0.15 0.84 -0.75 4.39 4.64 1x1yD1 THR 63 HB 0.05 -0.12 0.01 -0.04 4.32 4.22 1x1yD1 THR 63 HG23 0.04 0.02 -0.36 -0.04 1.22 0.88 1x1yD1 GLU 64 H -0.01 0.29 -0.18 -0.55 8.60 8.15 1x1yD1 GLU 64 HA -0.00 0.12 0.39 -0.75 4.29 4.05 1x1yD1 GLU 64 HB2 0.02 0.11 0.03 -0.04 2.09 2.20 1x1yD1 GLU 64 HB3 0.01 0.01 0.20 -0.04 1.99 2.17 1x1yD1 GLU 64 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 1x1yD1 GLU 64 HG3 0.01 -0.02 -0.24 -0.04 2.34 2.05 1x1yD1 ASN 65 H -0.03 0.54 0.11 -0.55 8.53 8.61 1x1yD1 ASN 65 HA -0.02 -0.03 0.36 -0.75 4.76 4.32 1x1yD1 ASN 65 HB2 0.01 0.14 -0.40 -0.04 2.88 2.58 1x1yD1 ASN 65 HB3 0.02 -0.01 0.09 -0.04 2.79 2.85 1x1yD1 ASN 65 HD21 0.02 0.03 0.01 -0.04 7.03 7.06 1x1yD1 ASN 65 HD22 0.03 -0.03 0.04 -0.04 7.74 7.74 1x1yD1 GLY 66 H 0.03 0.53 -1.06 -0.55 8.43 7.38 1x1yD1 GLY 66 HA2 0.07 0.05 0.41 -0.51 4.01 4.02 1x1yD1 GLY 66 HA3 0.07 0.14 0.28 -0.51 4.01 3.99 1x1yD1 ALA 67 H 0.03 0.09 -0.50 -0.55 8.40 7.47 1x1yD1 ALA 67 HA 0.32 0.07 0.28 -0.75 4.34 4.26 1x1yD1 ALA 67 HB3 -0.13 0.04 -0.17 -0.04 1.41 1.10 1x1yD1 GLU 68 H 0.06 0.35 -0.35 -0.55 8.60 8.11 1x1yD1 GLU 68 HA 0.23 0.05 0.41 -0.75 4.29 4.22 1x1yD1 GLU 68 HB2 0.10 -0.06 0.09 -0.04 2.09 2.18 1x1yD1 GLU 68 HB3 0.08 0.17 0.11 -0.04 1.99 2.30 1x1yD1 GLU 68 HG2 0.06 0.04 -0.02 -0.04 2.34 2.37 1x1yD1 GLU 68 HG3 0.07 -0.01 -0.15 -0.04 2.34 2.21 1x1yD1 SER 69 H 0.11 0.32 -0.14 -0.55 8.46 8.21 1x1yD1 SER 69 HA 0.10 0.06 0.40 -0.75 4.49 4.30 1x1yD1 SER 69 HB2 0.09 -0.04 0.04 -0.04 3.95 4.01 1x1yD1 SER 69 HB3 0.08 0.03 0.10 -0.04 3.93 4.09 1x1yD1 VAL 70 H 0.24 0.41 -0.33 -0.55 8.24 8.01 1x1yD1 VAL 70 HA 0.25 0.02 0.41 -0.75 4.13 4.05 1x1yD1 VAL 70 HB 0.53 0.12 0.08 -0.04 2.12 2.81 1x1yD1 VAL 70 HG13 0.39 -0.01 -0.18 -0.04 0.97 1.13 1x1yD1 VAL 70 HG23 0.09 0.03 -0.06 -0.04 0.95 0.98 1x1yD1 LEU 71 H 0.39 0.47 -0.13 -0.55 8.37 8.55 1x1yD1 LEU 71 HA 0.56 0.01 0.36 -0.75 4.35 4.53 1x1yD1 LEU 71 HB2 -0.08 -0.00 0.08 -0.04 1.64 1.59 1x1yD1 LEU 71 HB3 0.07 0.13 0.15 -0.04 1.64 1.95 1x1yD1 LEU 71 HG -0.01 0.01 -0.23 -0.04 1.64 1.37 1x1yD1 LEU 71 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1x1yD1 LEU 71 HD23 -0.57 -0.01 -0.05 -0.04 0.89 0.23 1x1yD1 GLN 72 H 0.18 0.52 -0.30 -0.55 8.47 8.33 1x1yD1 GLN 72 HA 0.11 0.01 0.35 -0.75 4.36 4.07 1x1yD1 GLN 72 HB2 0.09 0.07 0.10 -0.04 2.15 2.36 1x1yD1 GLN 72 HB3 0.11 0.18 0.12 -0.04 2.02 2.39 1x1yD1 GLN 72 HG2 0.04 -0.02 -0.02 -0.04 2.40 2.36 1x1yD1 GLN 72 HG3 0.05 -0.01 -0.15 -0.04 2.39 2.24 1x1yD1 GLN 72 HE21 0.02 0.02 -0.02 -0.04 6.97 6.95 1x1yD1 GLN 72 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 1x1yD1 VAL 73 H 0.20 0.40 -0.26 -0.55 8.24 8.03 1x1yD1 VAL 73 HA 0.19 0.02 0.39 -0.75 4.13 3.97 1x1yD1 VAL 73 HB 0.08 0.14 0.11 -0.04 2.12 2.41 1x1yD1 VAL 73 HG13 0.24 -0.02 -0.16 -0.04 0.97 0.99 1x1yD1 VAL 73 HG23 0.14 0.06 0.08 -0.04 0.95 1.19 1x1yD1 PHE 74 H 0.36 0.39 -0.17 -0.55 8.34 8.37 1x1yD1 PHE 74 HA 0.17 0.04 0.35 -0.75 4.62 4.42 1x1yD1 PHE 74 HB2 0.19 0.13 0.16 -0.04 3.15 3.59 1x1yD1 PHE 74 HB3 0.15 -0.02 -0.07 -0.04 3.06 3.07 1x1yD1 PHE 74 HD2 0.20 0.10 -0.09 -0.04 7.28 7.44 1x1yD1 PHE 74 HE2 0.05 -0.01 -0.12 -0.04 7.38 7.26 1x1yD1 PHE 74 HZ -0.02 -0.00 -0.11 -0.04 7.32 7.15 1x1yD1 ARG 75 H 0.26 0.56 -0.15 -0.55 8.46 8.58 1x1yD1 ARG 75 HA 0.15 0.04 0.46 -0.75 4.34 4.24 1x1yD1 ARG 75 HB2 0.11 0.07 0.13 -0.04 1.90 2.17 1x1yD1 ARG 75 HB3 0.08 -0.03 0.00 -0.04 1.80 1.81 1x1yD1 ARG 75 HG2 0.09 -0.03 -0.01 -0.04 1.67 1.69 1x1yD1 ARG 75 HG3 0.08 0.03 -0.05 -0.04 1.67 1.70 1x1yD1 ARG 75 HD2 0.03 0.02 0.00 -0.04 3.22 3.23 1x1yD1 ARG 75 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1x1yD1 GLU 76 H 0.19 0.59 -0.13 -0.55 8.60 8.70 1x1yD1 GLU 76 HA 0.12 0.02 0.53 -0.75 4.29 4.21 1x1yD1 GLU 76 HB2 0.18 0.08 0.17 -0.04 2.09 2.48 1x1yD1 GLU 76 HB3 0.06 -0.04 0.01 -0.04 1.99 1.98 1x1yD1 GLU 76 HG2 0.02 -0.03 0.02 -0.04 2.34 2.30 1x1yD1 GLU 76 HG3 0.06 0.07 0.03 -0.04 2.34 2.46 1x1yD1 ALA 77 H 0.31 0.54 -0.17 -0.55 8.40 8.53 1x1yD1 ALA 77 HA 0.24 0.04 0.40 -0.75 4.34 4.26 1x1yD1 ALA 77 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1x1yD1 LYS 78 H 0.14 0.38 -0.21 -0.55 8.42 8.19 1x1yD1 LYS 78 HA 0.00 0.27 0.56 -0.75 4.32 4.40 1x1yD1 LYS 78 HB2 0.10 0.03 0.17 -0.04 1.87 2.12 1x1yD1 LYS 78 HB3 0.07 0.03 0.15 -0.04 1.79 2.00 1x1yD1 LYS 78 HG2 0.02 0.03 0.24 -0.04 1.46 1.70 1x1yD1 LYS 78 HG3 0.04 0.01 0.13 -0.04 1.46 1.60 1x1yD1 LYS 78 HD2 0.03 -0.06 -0.10 -0.04 1.69 1.51 1x1yD1 LYS 78 HD3 0.02 -0.02 -0.19 -0.04 1.68 1.44 1x1yD1 LYS 78 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 1x1yD1 LYS 78 HE3 -0.01 0.04 0.03 -0.04 2.99 3.01 1x1yD1 ALA 79 H 0.10 0.48 -0.12 -0.55 8.40 8.31 1x1yD1 ALA 79 HA 0.05 -0.02 0.37 -0.75 4.34 3.98 1x1yD1 ALA 79 HB3 0.07 0.02 0.14 -0.04 1.41 1.60 1x1yD1 GLU 80 H 0.12 0.27 -0.59 -0.55 8.60 7.86 1x1yD1 GLU 80 HA 0.07 0.13 0.80 -0.75 4.29 4.54 1x1yD1 GLU 80 HB2 0.24 0.08 0.11 -0.04 2.09 2.48 1x1yD1 GLU 80 HB3 0.14 -0.04 0.14 -0.04 1.99 2.18 1x1yD1 GLU 80 HG2 0.12 -0.02 0.02 -0.04 2.34 2.42 1x1yD1 GLU 80 HG3 0.17 0.01 -0.06 -0.04 2.34 2.41 1x1yD1 GLY 81 H 0.01 0.61 -0.23 -0.55 8.43 8.27 1x1yD1 GLY 81 HA2 -0.03 -0.04 0.27 -0.51 4.01 3.70 1x1yD1 GLY 81 HA3 -0.03 0.17 0.98 -0.51 4.01 4.61 1x1yD1 ALA 82 H -0.09 0.52 0.12 -0.55 8.40 8.41 1x1yD1 ALA 82 HA -0.49 0.03 0.43 -0.75 4.34 3.55 1x1yD1 ALA 82 HB3 -0.29 -0.02 -0.17 -0.04 1.41 0.89 1x1yD1 ASP 83 H -0.59 0.14 0.16 -0.55 8.40 7.57 1x1yD1 ASP 83 HA -0.10 0.10 0.53 -0.75 4.63 4.41 1x1yD1 ASP 83 HB2 -0.10 0.09 0.17 -0.04 2.71 2.82 1x1yD1 ASP 83 HB3 -0.09 -0.08 0.29 -0.04 2.70 2.78 1x1yD1 ILE 84 H -0.03 0.48 0.21 -0.55 8.25 8.36 1x1yD1 ILE 84 HA 0.13 0.29 1.08 -0.75 4.18 4.93 1x1yD1 ILE 84 HB 0.11 -0.00 0.02 -0.04 1.89 1.98 1x1yD1 ILE 84 HG12 0.45 0.05 -0.24 -0.04 1.49 1.71 1x1yD1 ILE 84 HG13 -0.06 -0.09 -0.67 -0.04 1.21 0.35 1x1yD1 ILE 84 HG23 0.22 -0.04 -0.29 -0.04 0.93 0.78 1x1yD1 ILE 84 HD13 0.26 -0.00 -0.13 -0.04 0.88 0.97 1x1yD1 THR 85 H 0.07 0.77 0.39 -0.55 8.28 8.96 1x1yD1 THR 85 HA 0.03 0.14 0.91 -0.75 4.39 4.72 1x1yD1 THR 85 HB 0.03 -0.03 0.19 -0.04 4.32 4.48 1x1yD1 THR 85 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 1x1yD1 ILE 86 H 0.03 0.22 0.15 -0.55 8.25 8.10 1x1yD1 ILE 86 HA 0.01 0.24 1.03 -0.75 4.18 4.71 1x1yD1 ILE 86 HB 0.01 -0.01 0.10 -0.04 1.89 1.95 1x1yD1 ILE 86 HG12 0.03 0.02 -0.17 -0.04 1.49 1.32 1x1yD1 ILE 86 HG13 0.07 0.04 -0.28 -0.04 1.21 1.00 1x1yD1 ILE 86 HG23 -0.00 -0.03 -0.15 -0.04 0.93 0.71 1x1yD1 ILE 86 HD13 0.13 -0.00 -0.16 -0.04 0.88 0.81 1x1yD1 ILE 87 H 0.02 0.80 0.38 -0.55 8.25 8.90 1x1yD1 ILE 87 HA 0.00 0.18 0.98 -0.75 4.18 4.60 1x1yD1 ILE 87 HB 0.03 -0.06 0.20 -0.04 1.89 2.02 1x1yD1 ILE 87 HG12 0.01 0.06 -0.15 -0.04 1.49 1.37 1x1yD1 ILE 87 HG13 0.01 0.01 -0.38 -0.04 1.21 0.81 1x1yD1 ILE 87 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.70 1x1yD1 ILE 87 HD13 0.01 0.00 -0.11 -0.04 0.88 0.75 1x1yD1 LEU 88 H -0.03 0.25 0.07 -0.55 8.37 8.11 1x1yD1 LEU 88 HA 0.01 0.22 0.93 -0.75 4.35 4.75 1x1yD1 LEU 88 HB2 -0.12 0.02 0.20 -0.04 1.64 1.70 1x1yD1 LEU 88 HB3 -0.20 -0.02 0.07 -0.04 1.64 1.45 1x1yD1 LEU 88 HG -0.14 -0.01 -0.15 -0.04 1.64 1.30 1x1yD1 LEU 88 HD13 -0.35 0.00 -0.02 -0.04 0.93 0.53 1x1yD1 LEU 88 HD23 -0.44 0.00 -0.04 -0.04 0.89 0.37 1x1yD1 SER 89 H 0.08 0.48 0.10 -0.55 8.46 8.57 1x1yD1 SER 89 HA 0.02 0.28 0.73 -0.75 4.49 4.77 1x1yD1 SER 89 HB2 0.04 0.02 0.06 -0.04 3.95 4.02 1x1yD1 SER 89 HB3 0.03 0.08 -0.13 -0.04 3.93 3.87