============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 7 0.840 -9.254 -12.147 -6.553 -99.200 -91.000 PHE 15 1.000 -2.070 -2.392 2.744 -99.200 -91.000 TYR 19 0.840 4.495 -2.482 4.380 -99.200 -91.000 HIS 23 0.900 9.554 -7.043 -6.228 -99.200 -91.000 PHE 30 1.000 1.664 5.875 -5.824 -99.200 -91.000 TYR 33 0.840 6.683 -1.209 0.675 -99.200 -91.000 HIS 42 0.900 -5.896 -16.190 -6.791 -99.200 -91.000 PHE 43 1.000 -6.073 -7.919 -10.081 -99.200 -91.000 PHE 70 1.000 -2.798 0.204 -9.259 -99.200 -91.000 HIS 73 0.900 -1.699 1.315 -14.943 -99.200 -91.000 HIS 76 0.900 -1.351 -3.781 -16.712 -99.200 -91.000 HIS 104 0.900 9.837 4.798 -12.775 -99.200 -91.000 PHE 112 1.000 2.289 -2.494 -16.731 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6tA4 MET 1 HA 0.02 -0.01 0.21 -0.75 4.52 3.98 1d6tA4 MET 1 HB2 0.03 -0.08 0.03 -0.04 2.15 2.08 1d6tA4 MET 1 HB3 0.02 -0.00 -0.11 -0.04 2.03 1.90 1d6tA4 MET 1 HG2 0.02 0.02 0.03 -0.04 2.63 2.66 1d6tA4 MET 1 HG3 0.02 -0.00 0.03 -0.04 2.56 2.57 1d6tA4 MET 1 HE3 0.01 0.00 0.00 -0.04 2.10 2.08 1d6tA4 LEU 2 H 0.02 0.06 -0.07 -0.55 8.37 7.83 1d6tA4 LEU 2 HA -0.00 0.17 0.69 -0.75 4.35 4.45 1d6tA4 LEU 2 HB2 0.01 -0.07 0.04 -0.04 1.64 1.58 1d6tA4 LEU 2 HB3 0.00 0.01 0.18 -0.04 1.64 1.79 1d6tA4 LEU 2 HG 0.01 0.20 -0.23 -0.04 1.64 1.57 1d6tA4 LEU 2 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.85 1d6tA4 LEU 2 HD23 0.00 -0.00 0.07 -0.04 0.89 0.93 1d6tA4 LEU 3 H 0.00 0.24 0.16 -0.55 8.37 8.23 1d6tA4 LEU 3 HA -0.20 0.01 0.47 -0.75 4.35 3.88 1d6tA4 LEU 3 HB2 -0.12 0.33 -0.09 -0.04 1.64 1.72 1d6tA4 LEU 3 HB3 -0.03 -0.04 -0.07 -0.04 1.64 1.46 1d6tA4 LEU 3 HG -0.17 0.03 0.02 -0.04 1.64 1.48 1d6tA4 LEU 3 HD13 -0.06 -0.05 -0.04 -0.04 0.93 0.75 1d6tA4 LEU 3 HD23 -1.42 0.01 0.14 -0.04 0.89 -0.42 1d6tA4 GLU 4 H 0.26 0.19 0.17 -0.55 8.60 8.67 1d6tA4 GLU 4 HA 0.04 0.24 0.62 -0.75 4.29 4.44 1d6tA4 GLU 4 HB2 0.07 0.04 -0.17 -0.04 2.09 1.99 1d6tA4 GLU 4 HB3 0.02 -0.15 0.18 -0.04 1.99 2.00 1d6tA4 GLU 4 HG2 0.02 -0.01 0.18 -0.04 2.34 2.49 1d6tA4 GLU 4 HG3 0.02 0.18 0.12 -0.04 2.34 2.62 1d6tA4 LYS 5 H 0.00 0.24 0.17 -0.55 8.42 8.28 1d6tA4 LYS 5 HA -0.01 0.11 0.50 -0.75 4.32 4.17 1d6tA4 LYS 5 HB2 -0.03 0.04 0.17 -0.04 1.87 2.01 1d6tA4 LYS 5 HB3 -0.01 0.05 0.14 -0.04 1.79 1.92 1d6tA4 LYS 5 HG2 -0.03 -0.05 0.09 -0.04 1.46 1.43 1d6tA4 LYS 5 HG3 -0.06 0.04 -0.18 -0.04 1.46 1.22 1d6tA4 LYS 5 HD2 -0.02 0.02 0.04 -0.04 1.69 1.68 1d6tA4 LYS 5 HD3 -0.03 0.03 0.01 -0.04 1.68 1.65 1d6tA4 LYS 5 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 1d6tA4 LYS 5 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1d6tA4 ALA 6 H -0.06 -0.04 -0.69 -0.55 8.40 7.07 1d6tA4 ALA 6 HA -0.32 0.10 0.38 -0.75 4.34 3.75 1d6tA4 ALA 6 HB3 -0.62 0.01 0.02 -0.04 1.41 0.78 1d6tA4 TYR 7 H 0.04 0.31 -0.47 -0.55 8.29 7.62 1d6tA4 TYR 7 HA -0.18 0.15 0.64 -0.75 4.56 4.42 1d6tA4 TYR 7 HB2 -0.43 0.04 0.14 -0.04 3.06 2.77 1d6tA4 TYR 7 HB3 -0.39 0.11 -0.01 -0.04 2.98 2.66 1d6tA4 TYR 7 HD2 -0.19 0.04 -0.04 -0.04 7.15 6.91 1d6tA4 TYR 7 HE2 -0.22 -0.03 -0.03 -0.04 6.85 6.52 1d6tA4 ARG 8 H -0.07 0.40 -0.17 -0.55 8.46 8.07 1d6tA4 ARG 8 HA -0.02 0.19 0.74 -0.75 4.34 4.49 1d6tA4 ARG 8 HB2 -0.03 0.02 0.27 -0.04 1.90 2.13 1d6tA4 ARG 8 HB3 -0.01 -0.00 -0.06 -0.04 1.80 1.69 1d6tA4 ARG 8 HG2 0.01 0.08 -0.11 -0.04 1.67 1.61 1d6tA4 ARG 8 HG3 0.01 -0.09 -0.05 -0.04 1.67 1.50 1d6tA4 ARG 8 HD2 0.02 0.03 -0.04 -0.04 3.22 3.19 1d6tA4 ARG 8 HD3 0.04 0.06 -0.02 -0.04 3.22 3.26 1d6tA4 ILE 9 H -0.06 0.43 0.08 -0.55 8.25 8.15 1d6tA4 ILE 9 HA -0.23 -0.01 0.41 -0.75 4.18 3.59 1d6tA4 ILE 9 HB -0.18 -0.09 0.19 -0.04 1.89 1.76 1d6tA4 ILE 9 HG12 -0.10 0.02 -0.42 -0.04 1.49 0.95 1d6tA4 ILE 9 HG13 -0.13 -0.00 -0.64 -0.04 1.21 0.39 1d6tA4 ILE 9 HG23 -1.22 -0.02 -0.12 -0.04 0.93 -0.47 1d6tA4 ILE 9 HD13 -0.23 0.02 -0.09 -0.04 0.88 0.53 1d6tA4 LYS 10 H -0.07 0.40 0.35 -0.55 8.42 8.54 1d6tA4 LYS 10 HA 0.07 0.18 0.81 -0.75 4.32 4.63 1d6tA4 LYS 10 HB2 -0.02 0.09 0.08 -0.04 1.87 1.98 1d6tA4 LYS 10 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 1d6tA4 LYS 10 HG2 0.04 0.07 -0.08 -0.04 1.46 1.45 1d6tA4 LYS 10 HG3 0.01 -0.03 -0.17 -0.04 1.46 1.22 1d6tA4 LYS 10 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1d6tA4 LYS 10 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1d6tA4 LYS 10 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1d6tA4 LYS 10 HE3 0.04 0.03 0.02 -0.04 2.99 3.04 1d6tA4 LYS 11 H -0.05 0.05 0.18 -0.55 8.42 8.05 1d6tA4 LYS 11 HA 0.04 0.18 0.70 -0.75 4.32 4.49 1d6tA4 LYS 11 HB2 -0.04 0.09 0.16 -0.04 1.87 2.04 1d6tA4 LYS 11 HB3 -0.01 -0.20 0.06 -0.04 1.79 1.60 1d6tA4 LYS 11 HG2 -0.01 0.02 0.07 -0.04 1.46 1.50 1d6tA4 LYS 11 HG3 0.01 0.04 0.10 -0.04 1.46 1.57 1d6tA4 LYS 11 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.59 1d6tA4 LYS 11 HD3 -0.03 0.05 0.02 -0.04 1.68 1.68 1d6tA4 LYS 11 HE2 -0.00 0.03 -0.07 -0.04 2.99 2.91 1d6tA4 LYS 11 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 1d6tA4 ASN 12 H 0.08 0.21 0.19 -0.55 8.53 8.45 1d6tA4 ASN 12 HA 0.37 0.20 0.45 -0.75 4.76 5.03 1d6tA4 ASN 12 HB2 0.08 0.03 0.15 -0.04 2.88 3.10 1d6tA4 ASN 12 HB3 0.09 0.03 -0.07 -0.04 2.79 2.80 1d6tA4 ASN 12 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 1d6tA4 ASN 12 HD22 0.04 0.00 0.00 -0.04 7.74 7.74 1d6tA4 ALA 13 H 0.04 0.10 -0.07 -0.55 8.40 7.92 1d6tA4 ALA 13 HA 0.03 0.10 0.39 -0.75 4.34 4.11 1d6tA4 ALA 13 HB3 -0.00 0.04 0.05 -0.04 1.41 1.46 1d6tA4 ASP 14 H -0.07 0.11 -0.46 -0.55 8.40 7.44 1d6tA4 ASP 14 HA -0.11 0.09 0.34 -0.75 4.63 4.20 1d6tA4 ASP 14 HB2 -0.36 0.15 -0.05 -0.04 2.71 2.41 1d6tA4 ASP 14 HB3 -0.28 0.10 -0.04 -0.04 2.70 2.44 1d6tA4 PHE 15 H 0.03 0.14 -0.59 -0.55 8.34 7.36 1d6tA4 PHE 15 HA -0.28 0.15 0.57 -0.75 4.62 4.30 1d6tA4 PHE 15 HB2 -0.00 0.03 0.18 -0.04 3.15 3.32 1d6tA4 PHE 15 HB3 0.04 -0.03 -0.05 -0.04 3.06 2.97 1d6tA4 PHE 15 HD2 -0.13 -0.01 -0.10 -0.04 7.28 6.99 1d6tA4 PHE 15 HE2 -0.03 0.01 -0.17 -0.04 7.38 7.15 1d6tA4 PHE 15 HZ -0.01 -0.05 -0.08 -0.04 7.32 7.15 1d6tA4 GLN 16 H 0.11 0.61 0.08 -0.55 8.47 8.73 1d6tA4 GLN 16 HA 0.32 0.07 0.49 -0.75 4.36 4.49 1d6tA4 GLN 16 HB2 0.13 -0.02 -0.01 -0.04 2.15 2.21 1d6tA4 GLN 16 HB3 0.09 -0.04 0.06 -0.04 2.02 2.09 1d6tA4 GLN 16 HG2 0.05 0.02 -0.20 -0.04 2.40 2.22 1d6tA4 GLN 16 HG3 0.09 -0.01 -0.33 -0.04 2.39 2.10 1d6tA4 GLN 16 HE21 0.03 -0.00 -0.06 -0.04 6.97 6.90 1d6tA4 GLN 16 HE22 0.04 0.03 -0.11 -0.04 7.69 7.61 1d6tA4 ARG 17 H 0.01 0.83 0.07 -0.55 8.46 8.83 1d6tA4 ARG 17 HA 0.02 -0.01 0.31 -0.75 4.34 3.91 1d6tA4 ARG 17 HB2 -0.03 0.19 0.15 -0.04 1.90 2.17 1d6tA4 ARG 17 HB3 -0.02 0.04 -0.09 -0.04 1.80 1.69 1d6tA4 ARG 17 HG2 0.01 -0.02 0.06 -0.04 1.67 1.67 1d6tA4 ARG 17 HG3 -0.00 -0.05 0.03 -0.04 1.67 1.60 1d6tA4 ARG 17 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1d6tA4 ARG 17 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.20 1d6tA4 ILE 18 H -0.08 0.19 -0.67 -0.55 8.25 7.14 1d6tA4 ILE 18 HA 0.01 0.02 0.41 -0.75 4.18 3.86 1d6tA4 ILE 18 HB -0.24 0.02 -0.06 -0.04 1.89 1.57 1d6tA4 ILE 18 HG12 -0.07 -0.13 -0.07 -0.04 1.49 1.18 1d6tA4 ILE 18 HG13 -0.15 0.20 -0.01 -0.04 1.21 1.20 1d6tA4 ILE 18 HG23 0.04 0.03 -0.52 -0.04 0.93 0.44 1d6tA4 ILE 18 HD13 -0.08 -0.03 -0.12 -0.04 0.88 0.61 1d6tA4 TYR 19 H -0.20 0.35 -0.08 -0.55 8.29 7.81 1d6tA4 TYR 19 HA 0.13 -0.03 0.25 -0.75 4.56 4.15 1d6tA4 TYR 19 HB2 -0.01 0.03 0.19 -0.04 3.06 3.24 1d6tA4 TYR 19 HB3 -0.01 -0.06 0.01 -0.04 2.98 2.88 1d6tA4 TYR 19 HD2 -0.13 -0.07 -0.15 -0.04 7.15 6.76 1d6tA4 TYR 19 HE2 -1.02 -0.09 -0.09 -0.04 6.85 5.61 1d6tA4 LYS 20 H 0.12 0.38 -0.97 -0.55 8.42 7.40 1d6tA4 LYS 20 HA 0.09 -0.06 0.35 -0.75 4.32 3.95 1d6tA4 LYS 20 HB2 0.06 0.17 0.07 -0.04 1.87 2.12 1d6tA4 LYS 20 HB3 0.06 -0.10 0.15 -0.04 1.79 1.85 1d6tA4 LYS 20 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.41 1d6tA4 LYS 20 HG3 0.06 -0.05 -0.05 -0.04 1.46 1.37 1d6tA4 LYS 20 HD2 0.04 -0.05 -0.08 -0.04 1.69 1.55 1d6tA4 LYS 20 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 1d6tA4 LYS 20 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 1d6tA4 LYS 20 HE3 0.03 -0.06 -0.05 -0.04 2.99 2.87 1d6tA4 LYS 21 H 0.07 0.17 0.13 -0.55 8.42 8.23 1d6tA4 LYS 21 HA 0.08 0.19 0.79 -0.75 4.32 4.62 1d6tA4 LYS 21 HB2 0.05 -0.09 -0.04 -0.04 1.87 1.75 1d6tA4 LYS 21 HB3 0.05 -0.03 0.11 -0.04 1.79 1.88 1d6tA4 LYS 21 HG2 0.05 0.04 0.15 -0.04 1.46 1.65 1d6tA4 LYS 21 HG3 0.05 0.04 -0.01 -0.04 1.46 1.49 1d6tA4 LYS 21 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 1d6tA4 LYS 21 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 1d6tA4 LYS 21 HE2 0.04 0.05 0.06 -0.04 2.99 3.10 1d6tA4 LYS 21 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 1d6tA4 GLY 22 H 0.09 0.60 0.14 -0.55 8.43 8.72 1d6tA4 GLY 22 HA2 0.06 -0.08 0.44 -0.51 4.01 3.92 1d6tA4 GLY 22 HA3 0.05 -0.03 0.31 -0.51 4.01 3.84 1d6tA4 HIS 23 H -0.13 0.66 0.41 -0.55 8.41 8.82 1d6tA4 HIS 23 HA -0.01 0.11 0.96 -0.75 4.63 4.94 1d6tA4 HIS 23 HB2 -0.00 0.00 0.09 -0.04 3.26 3.31 1d6tA4 HIS 23 HB3 0.01 -0.03 0.02 -0.04 3.20 3.16 1d6tA4 HIS 23 HD2 -0.01 0.00 -0.23 -0.04 6.97 6.69 1d6tA4 HIS 23 HE1 0.02 -0.01 -0.15 -0.04 7.75 7.56 1d6tA4 SER 24 H -0.10 0.16 0.08 -0.55 8.46 8.05 1d6tA4 SER 24 HA -0.29 0.24 0.92 -0.75 4.49 4.61 1d6tA4 SER 24 HB2 -0.87 -0.14 -0.19 -0.04 3.95 2.71 1d6tA4 SER 24 HB3 -1.60 0.01 -0.10 -0.04 3.93 2.19 1d6tA4 VAL 25 H -0.15 0.19 0.12 -0.55 8.24 7.86 1d6tA4 VAL 25 HA -0.01 0.14 0.75 -0.75 4.13 4.25 1d6tA4 VAL 25 HB 0.08 -0.02 -0.02 -0.04 2.12 2.12 1d6tA4 VAL 25 HG13 0.12 0.04 -0.31 -0.04 0.97 0.78 1d6tA4 VAL 25 HG23 0.06 0.02 0.13 -0.04 0.95 1.12 1d6tA4 ALA 26 H -0.01 0.29 0.07 -0.55 8.40 8.20 1d6tA4 ALA 26 HA -0.03 0.32 1.13 -0.75 4.34 5.01 1d6tA4 ALA 26 HB3 -0.01 -0.01 -0.10 -0.04 1.41 1.25 1d6tA4 ASN 27 H -0.05 0.35 0.25 -0.55 8.53 8.52 1d6tA4 ASN 27 HA -0.58 0.13 0.34 -0.75 4.76 3.90 1d6tA4 ASN 27 HB2 -0.63 0.12 0.18 -0.04 2.88 2.50 1d6tA4 ASN 27 HB3 -0.42 -0.08 0.24 -0.04 2.79 2.49 1d6tA4 ASN 27 HD21 0.19 0.01 0.05 -0.04 7.03 7.23 1d6tA4 ASN 27 HD22 0.04 0.12 0.12 -0.04 7.74 7.98 1d6tA4 ARG 28 H -0.09 -0.22 0.19 -0.55 8.46 7.78 1d6tA4 ARG 28 HA -0.03 0.35 0.93 -0.75 4.34 4.83 1d6tA4 ARG 28 HB2 -0.03 -0.10 0.06 -0.04 1.90 1.79 1d6tA4 ARG 28 HB3 -0.01 0.05 0.00 -0.04 1.80 1.81 1d6tA4 ARG 28 HG2 -0.13 -0.12 -0.33 -0.04 1.67 1.04 1d6tA4 ARG 28 HG3 0.00 0.03 -0.05 -0.04 1.67 1.62 1d6tA4 ARG 28 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 1d6tA4 ARG 28 HD3 0.01 0.09 0.07 -0.04 3.22 3.34 1d6tA4 GLN 29 H 0.02 -0.11 0.18 -0.55 8.47 8.01 1d6tA4 GLN 29 HA 0.04 0.22 0.62 -0.75 4.36 4.49 1d6tA4 GLN 29 HB2 0.00 -0.01 -0.06 -0.04 2.15 2.04 1d6tA4 GLN 29 HB3 0.03 -0.06 -0.07 -0.04 2.02 1.88 1d6tA4 GLN 29 HG2 0.00 0.09 -0.21 -0.04 2.40 2.25 1d6tA4 GLN 29 HG3 0.01 0.33 -0.74 -0.04 2.39 1.95 1d6tA4 GLN 29 HE21 -0.02 0.00 -0.10 -0.04 6.97 6.81 1d6tA4 GLN 29 HE22 -0.03 -0.03 -0.11 -0.04 7.69 7.49 1d6tA4 PHE 30 H 0.12 -0.03 0.15 -0.55 8.34 8.02 1d6tA4 PHE 30 HA -0.00 0.21 1.05 -0.75 4.62 5.12 1d6tA4 PHE 30 HB2 -0.03 -0.10 -0.05 -0.04 3.15 2.93 1d6tA4 PHE 30 HB3 -0.03 -0.06 0.03 -0.04 3.06 2.97 1d6tA4 PHE 30 HD2 -0.02 -0.08 0.14 -0.04 7.28 7.28 1d6tA4 PHE 30 HE2 -0.10 -0.02 -0.16 -0.04 7.38 7.05 1d6tA4 PHE 30 HZ -0.11 0.08 -0.08 -0.04 7.32 7.16 1d6tA4 VAL 31 H -0.24 0.64 0.34 -0.55 8.24 8.44 1d6tA4 VAL 31 HA -0.08 0.33 1.01 -0.75 4.13 4.64 1d6tA4 VAL 31 HB -0.08 0.05 -0.16 -0.04 2.12 1.89 1d6tA4 VAL 31 HG13 0.03 0.01 -0.21 -0.04 0.97 0.76 1d6tA4 VAL 31 HG23 0.15 -0.01 -0.14 -0.04 0.95 0.91 1d6tA4 VAL 32 H -0.09 0.94 0.35 -0.55 8.24 8.89 1d6tA4 VAL 32 HA -0.08 0.16 0.94 -0.75 4.13 4.40 1d6tA4 VAL 32 HB 0.01 0.07 0.01 -0.04 2.12 2.17 1d6tA4 VAL 32 HG13 0.03 0.00 -0.04 -0.04 0.97 0.92 1d6tA4 VAL 32 HG23 0.03 -0.04 -0.17 -0.04 0.95 0.73 1d6tA4 TYR 33 H 0.15 0.94 0.27 -0.55 8.29 9.09 1d6tA4 TYR 33 HA -0.08 0.03 0.54 -0.75 4.56 4.29 1d6tA4 TYR 33 HB2 -0.09 0.15 0.20 -0.04 3.06 3.28 1d6tA4 TYR 33 HB3 -0.19 0.02 0.03 -0.04 2.98 2.81 1d6tA4 TYR 33 HD2 -0.03 0.02 -0.22 -0.04 7.15 6.89 1d6tA4 TYR 33 HE2 0.21 0.02 -0.14 -0.04 6.85 6.90 1d6tA4 THR 34 H -0.26 0.58 0.35 -0.55 8.28 8.40 1d6tA4 THR 34 HA -0.11 0.29 0.94 -0.75 4.39 4.75 1d6tA4 THR 34 HB -0.06 -0.15 -0.10 -0.04 4.32 3.96 1d6tA4 THR 34 HG23 -0.26 0.06 0.10 -0.04 1.22 1.08 1d6tA4 CYS 35 H -0.09 0.28 0.06 -0.55 8.50 8.21 1d6tA4 CYS 35 HA -0.03 0.01 1.00 -0.75 4.58 4.81 1d6tA4 CYS 35 HB2 0.03 0.03 0.07 -0.04 2.97 3.05 1d6tA4 CYS 35 HB3 -0.02 -0.03 -0.06 -0.04 2.97 2.82 1d6tA4 ASN 36 H 0.30 0.11 0.09 -0.55 8.53 8.49 1d6tA4 ASN 36 HA 0.16 0.13 0.29 -0.75 4.76 4.58 1d6tA4 ASN 36 HB2 0.06 -0.05 0.14 -0.04 2.88 2.99 1d6tA4 ASN 36 HB3 0.10 0.06 0.12 -0.04 2.79 3.03 1d6tA4 ASN 36 HD21 0.04 0.02 -0.25 -0.04 7.03 6.79 1d6tA4 ASN 36 HD22 0.04 -0.03 -0.23 -0.04 7.74 7.48 1d6tA4 ASN 37 H 0.05 0.14 0.12 -0.55 8.53 8.30 1d6tA4 ASN 37 HA 0.03 0.03 0.36 -0.75 4.76 4.43 1d6tA4 ASN 37 HB2 0.01 -0.02 0.11 -0.04 2.88 2.94 1d6tA4 ASN 37 HB3 0.02 0.07 0.16 -0.04 2.79 3.01 1d6tA4 ASN 37 HD21 0.01 0.01 0.07 -0.04 7.03 7.09 1d6tA4 ASN 37 HD22 0.01 -0.02 0.08 -0.04 7.74 7.77 1d6tA4 LYS 38 H 0.02 0.19 0.28 -0.55 8.42 8.36 1d6tA4 LYS 38 HA 0.02 0.17 0.80 -0.75 4.32 4.56 1d6tA4 LYS 38 HB2 0.03 0.07 -0.08 -0.04 1.87 1.86 1d6tA4 LYS 38 HB3 0.02 -0.03 0.18 -0.04 1.79 1.91 1d6tA4 LYS 38 HG2 0.02 -0.03 0.04 -0.04 1.46 1.44 1d6tA4 LYS 38 HG3 0.02 -0.01 0.01 -0.04 1.46 1.43 1d6tA4 LYS 38 HD2 0.03 0.03 -0.06 -0.04 1.69 1.65 1d6tA4 LYS 38 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 1d6tA4 LYS 38 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 1d6tA4 LYS 38 HE3 0.02 0.04 -0.02 -0.04 2.99 3.00 1d6tA4 GLU 39 H 0.01 0.26 -0.28 -0.55 8.60 8.04 1d6tA4 GLU 39 HA 0.00 0.05 0.26 -0.75 4.29 3.85 1d6tA4 GLU 39 HB2 0.01 0.14 -0.30 -0.04 2.09 1.91 1d6tA4 GLU 39 HB3 0.01 -0.02 0.19 -0.04 1.99 2.13 1d6tA4 GLU 39 HG2 0.00 0.01 0.04 -0.04 2.34 2.36 1d6tA4 GLU 39 HG3 0.01 -0.00 -0.08 -0.04 2.34 2.22 1d6tA4 ILE 40 H 0.00 -0.11 -0.53 -0.55 8.25 7.06 1d6tA4 ILE 40 HA 0.01 0.13 0.60 -0.75 4.18 4.17 1d6tA4 ILE 40 HB 0.01 -0.04 0.02 -0.04 1.89 1.84 1d6tA4 ILE 40 HG12 0.03 0.12 0.01 -0.04 1.49 1.61 1d6tA4 ILE 40 HG13 0.03 -0.09 0.10 -0.04 1.21 1.21 1d6tA4 ILE 40 HG23 0.01 -0.09 -0.20 -0.04 0.93 0.62 1d6tA4 ILE 40 HD13 0.09 0.04 0.12 -0.04 0.88 1.09 1d6tA4 ASP 41 H -0.10 0.05 0.19 -0.55 8.40 7.99 1d6tA4 ASP 41 HA -0.17 0.18 0.64 -0.75 4.63 4.52 1d6tA4 ASP 41 HB2 -0.24 0.02 -0.17 -0.04 2.71 2.28 1d6tA4 ASP 41 HB3 -0.90 -0.00 0.06 -0.04 2.70 1.81 1d6tA4 HIS 42 H -0.01 0.11 0.21 -0.55 8.41 8.17 1d6tA4 HIS 42 HA 0.10 0.21 0.59 -0.75 4.63 4.77 1d6tA4 HIS 42 HB2 0.23 0.00 -0.11 -0.04 3.26 3.35 1d6tA4 HIS 42 HB3 0.32 0.06 0.10 -0.04 3.20 3.63 1d6tA4 HIS 42 HD2 0.01 -0.04 -0.09 -0.04 6.97 6.80 1d6tA4 HIS 42 HE1 0.06 0.00 -0.04 -0.04 7.75 7.74 1d6tA4 PHE 43 H 0.02 0.28 0.08 -0.55 8.34 8.17 1d6tA4 PHE 43 HA 0.01 0.04 0.86 -0.75 4.62 4.78 1d6tA4 PHE 43 HB2 -0.09 0.15 -0.09 -0.04 3.15 3.09 1d6tA4 PHE 43 HB3 -0.06 -0.04 -0.54 -0.04 3.06 2.37 1d6tA4 PHE 43 HD2 -0.13 -0.04 -0.22 -0.04 7.28 6.85 1d6tA4 PHE 43 HE2 -0.17 -0.00 0.00 -0.04 7.38 7.17 1d6tA4 PHE 43 HZ -0.16 -0.01 0.02 -0.04 7.32 7.13 1d6tA4 ARG 44 H 0.08 0.22 0.07 -0.55 8.46 8.28 1d6tA4 ARG 44 HA -0.12 0.35 1.11 -0.75 4.34 4.92 1d6tA4 ARG 44 HB2 -0.07 -0.04 -0.14 -0.04 1.90 1.60 1d6tA4 ARG 44 HB3 -0.04 -0.09 -0.07 -0.04 1.80 1.56 1d6tA4 ARG 44 HG2 -0.03 0.00 0.28 -0.04 1.67 1.88 1d6tA4 ARG 44 HG3 -0.08 -0.02 -0.00 -0.04 1.67 1.53 1d6tA4 ARG 44 HD2 0.05 -0.01 -0.35 -0.04 3.22 2.87 1d6tA4 ARG 44 HD3 0.05 -0.01 -0.11 -0.04 3.22 3.11 1d6tA4 LEU 45 H 0.12 0.18 0.13 -0.55 8.37 8.25 1d6tA4 LEU 45 HA 0.17 0.07 0.62 -0.75 4.35 4.47 1d6tA4 LEU 45 HB2 0.24 0.00 0.11 -0.04 1.64 1.96 1d6tA4 LEU 45 HB3 0.51 0.02 0.02 -0.04 1.64 2.15 1d6tA4 LEU 45 HG 0.14 0.03 -0.08 -0.04 1.64 1.68 1d6tA4 LEU 45 HD13 -0.68 0.00 -0.05 -0.04 0.93 0.16 1d6tA4 LEU 45 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.72 1d6tA4 GLY 46 H 0.16 0.10 0.26 -0.55 8.43 8.41 1d6tA4 GLY 46 HA2 0.06 0.17 0.94 -0.51 4.01 4.68 1d6tA4 GLY 46 HA3 0.01 0.08 0.36 -0.51 4.01 3.94 1d6tA4 ILE 47 H 0.22 0.28 0.13 -0.55 8.25 8.33 1d6tA4 ILE 47 HA 0.07 0.19 0.91 -0.75 4.18 4.60 1d6tA4 ILE 47 HB 0.08 -0.01 0.11 -0.04 1.89 2.03 1d6tA4 ILE 47 HG12 0.02 -0.02 -0.13 -0.04 1.49 1.32 1d6tA4 ILE 47 HG13 -0.01 0.18 -0.15 -0.04 1.21 1.19 1d6tA4 ILE 47 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.83 1d6tA4 ILE 47 HD13 0.10 -0.10 -0.37 -0.04 0.88 0.47 1d6tA4 SER 48 H 0.05 0.58 0.30 -0.55 8.46 8.85 1d6tA4 SER 48 HA -0.04 0.18 1.01 -0.75 4.49 4.88 1d6tA4 SER 48 HB2 0.01 0.04 -0.05 -0.04 3.95 3.91 1d6tA4 SER 48 HB3 -0.07 -0.03 -0.06 -0.04 3.93 3.73 1d6tA4 VAL 49 H -0.03 0.23 0.21 -0.55 8.24 8.11 1d6tA4 VAL 49 HA 0.05 0.05 0.99 -0.75 4.13 4.46 1d6tA4 VAL 49 HB 0.00 0.05 0.07 -0.04 2.12 2.20 1d6tA4 VAL 49 HG13 0.02 0.06 0.13 -0.04 0.97 1.14 1d6tA4 VAL 49 HG23 0.04 0.01 -0.16 -0.04 0.95 0.80 1d6tA4 SER 50 H 0.03 0.13 0.23 -0.55 8.46 8.30 1d6tA4 SER 50 HA -0.01 0.21 0.75 -0.75 4.49 4.68 1d6tA4 SER 50 HB2 0.03 0.56 0.12 -0.04 3.95 4.62 1d6tA4 SER 50 HB3 0.01 -0.32 0.09 -0.04 3.93 3.68 1d6tA4 LYS 51 H -0.01 0.17 0.19 -0.55 8.42 8.21 1d6tA4 LYS 51 HA -0.01 0.23 0.81 -0.75 4.32 4.59 1d6tA4 LYS 51 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.88 1d6tA4 LYS 51 HB3 -0.02 0.05 0.10 -0.04 1.79 1.88 1d6tA4 LYS 51 HG2 -0.02 0.03 0.05 -0.04 1.46 1.48 1d6tA4 LYS 51 HG3 -0.03 0.02 -0.15 -0.04 1.46 1.26 1d6tA4 LYS 51 HD2 -0.02 0.01 0.02 -0.04 1.69 1.65 1d6tA4 LYS 51 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 1d6tA4 LYS 51 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1d6tA4 LYS 51 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 1d6tA4 LYS 52 H -0.00 -0.08 0.04 -0.55 8.42 7.82 1d6tA4 LYS 52 HA -0.00 0.26 0.79 -0.75 4.32 4.61 1d6tA4 LYS 52 HB2 0.00 -0.10 0.09 -0.04 1.87 1.82 1d6tA4 LYS 52 HB3 0.00 0.06 0.01 -0.04 1.79 1.82 1d6tA4 LYS 52 HG2 -0.00 0.03 0.01 -0.04 1.46 1.46 1d6tA4 LYS 52 HG3 -0.00 0.10 0.00 -0.04 1.46 1.52 1d6tA4 LYS 52 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 1d6tA4 LYS 52 HD3 -0.01 0.05 -0.03 -0.04 1.68 1.65 1d6tA4 LYS 52 HE2 -0.01 0.07 -0.08 -0.04 2.99 2.93 1d6tA4 LYS 52 HE3 -0.01 0.05 -0.46 -0.04 2.99 2.53 1d6tA4 LEU 53 H 0.01 -0.13 -0.15 -0.55 8.37 7.55 1d6tA4 LEU 53 HA 0.01 0.16 0.42 -0.75 4.35 4.18 1d6tA4 LEU 53 HB2 0.01 -0.04 0.04 -0.04 1.64 1.61 1d6tA4 LEU 53 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 1d6tA4 LEU 53 HG 0.02 0.03 -0.04 -0.04 1.64 1.60 1d6tA4 LEU 53 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 1d6tA4 LEU 53 HD23 0.01 0.01 -0.23 -0.04 0.89 0.63 1d6tA4 GLY 54 H 0.00 0.13 -0.27 -0.55 8.43 7.75 1d6tA4 GLY 54 HA2 -0.00 0.14 0.23 -0.51 4.01 3.87 1d6tA4 GLY 54 HA3 -0.00 0.02 0.56 -0.51 4.01 4.08 1d6tA4 ASN 55 H -0.00 0.11 0.13 -0.55 8.53 8.22 1d6tA4 ASN 55 HA -0.00 0.31 0.78 -0.75 4.76 5.09 1d6tA4 ASN 55 HB2 -0.00 0.10 0.14 -0.04 2.88 3.08 1d6tA4 ASN 55 HB3 -0.00 -0.28 0.10 -0.04 2.79 2.57 1d6tA4 ASN 55 HD21 -0.00 0.13 0.08 -0.04 7.03 7.21 1d6tA4 ASN 55 HD22 -0.00 -0.20 0.14 -0.04 7.74 7.64 1d6tA4 ALA 56 H -0.00 0.25 0.18 -0.55 8.40 8.29 1d6tA4 ALA 56 HA -0.00 0.12 0.46 -0.75 4.34 4.16 1d6tA4 ALA 56 HB3 -0.00 0.06 0.09 -0.04 1.41 1.51 1d6tA4 VAL 57 H -0.00 0.08 -0.20 -0.55 8.24 7.56 1d6tA4 VAL 57 HA -0.00 0.12 0.38 -0.75 4.13 3.87 1d6tA4 VAL 57 HB -0.00 0.02 0.10 -0.04 2.12 2.19 1d6tA4 VAL 57 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 1d6tA4 VAL 57 HG23 -0.00 0.03 0.02 -0.04 0.95 0.95 1d6tA4 LEU 58 H -0.00 0.20 -0.38 -0.55 8.37 7.64 1d6tA4 LEU 58 HA -0.01 0.13 0.56 -0.75 4.35 4.27 1d6tA4 LEU 58 HB2 -0.00 0.06 0.01 -0.04 1.64 1.68 1d6tA4 LEU 58 HB3 -0.01 0.10 0.06 -0.04 1.64 1.75 1d6tA4 LEU 58 HG -0.00 -0.19 0.02 -0.04 1.64 1.43 1d6tA4 LEU 58 HD13 -0.00 0.02 -0.04 -0.04 0.93 0.86 1d6tA4 LEU 58 HD23 -0.01 0.08 0.06 -0.04 0.89 0.98 1d6tA4 ARG 59 H -0.00 0.29 -0.11 -0.55 8.46 8.09 1d6tA4 ARG 59 HA 0.01 0.04 0.40 -0.75 4.34 4.03 1d6tA4 ARG 59 HB2 0.01 0.03 0.09 -0.04 1.90 1.98 1d6tA4 ARG 59 HB3 0.00 0.05 0.11 -0.04 1.80 1.92 1d6tA4 ARG 59 HG2 0.02 -0.06 0.14 -0.04 1.67 1.72 1d6tA4 ARG 59 HG3 0.01 0.02 0.03 -0.04 1.67 1.68 1d6tA4 ARG 59 HD2 0.00 -0.00 -0.05 -0.04 3.22 3.13 1d6tA4 ARG 59 HD3 0.01 -0.02 -0.22 -0.04 3.22 2.95 1d6tA4 ASN 60 H -0.00 0.22 -0.80 -0.55 8.53 7.40 1d6tA4 ASN 60 HA -0.00 0.10 0.64 -0.75 4.76 4.75 1d6tA4 ASN 60 HB2 -0.00 0.11 0.15 -0.04 2.88 3.10 1d6tA4 ASN 60 HB3 -0.01 0.02 -0.03 -0.04 2.79 2.73 1d6tA4 ASN 60 HD21 0.00 0.01 -0.05 -0.04 7.03 6.95 1d6tA4 ASN 60 HD22 -0.00 -0.04 -0.15 -0.04 7.74 7.50 1d6tA4 LYS 61 H -0.02 0.38 -0.02 -0.55 8.42 8.21 1d6tA4 LYS 61 HA -0.03 0.06 0.55 -0.75 4.32 4.15 1d6tA4 LYS 61 HB2 -0.02 0.16 0.24 -0.04 1.87 2.21 1d6tA4 LYS 61 HB3 -0.04 0.09 0.09 -0.04 1.79 1.89 1d6tA4 LYS 61 HG2 -0.03 -0.21 0.10 -0.04 1.46 1.28 1d6tA4 LYS 61 HG3 -0.02 0.00 0.12 -0.04 1.46 1.51 1d6tA4 LYS 61 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.68 1d6tA4 LYS 61 HD3 -0.01 0.08 0.05 -0.04 1.68 1.76 1d6tA4 LYS 61 HE2 -0.02 0.08 0.08 -0.04 2.99 3.09 1d6tA4 LYS 61 HE3 -0.02 -0.10 0.06 -0.04 2.99 2.90 1d6tA4 ILE 62 H -0.03 0.57 -0.06 -0.55 8.25 8.17 1d6tA4 ILE 62 HA -0.15 0.05 0.46 -0.75 4.18 3.78 1d6tA4 ILE 62 HB -0.01 0.04 0.07 -0.04 1.89 1.95 1d6tA4 ILE 62 HG12 -0.12 -0.06 -0.01 -0.04 1.49 1.26 1d6tA4 ILE 62 HG13 -0.07 -0.03 -0.06 -0.04 1.21 1.01 1d6tA4 ILE 62 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 1d6tA4 ILE 62 HD13 0.00 0.09 -0.15 -0.04 0.88 0.79 1d6tA4 LYS 63 H -0.02 0.12 -0.66 -0.55 8.42 7.31 1d6tA4 LYS 63 HA 0.00 0.12 0.64 -0.75 4.32 4.33 1d6tA4 LYS 63 HB2 0.02 0.04 0.09 -0.04 1.87 1.97 1d6tA4 LYS 63 HB3 0.00 0.07 0.31 -0.04 1.79 2.13 1d6tA4 LYS 63 HG2 0.01 -0.02 -0.28 -0.04 1.46 1.12 1d6tA4 LYS 63 HG3 0.02 -0.03 -0.04 -0.04 1.46 1.37 1d6tA4 LYS 63 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1d6tA4 LYS 63 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1d6tA4 LYS 63 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 1d6tA4 LYS 63 HE3 0.03 0.00 -0.05 -0.04 2.99 2.93 1d6tA4 ARG 64 H -0.01 0.85 0.15 -0.55 8.46 8.89 1d6tA4 ARG 64 HA 0.00 0.03 0.35 -0.75 4.34 3.96 1d6tA4 ARG 64 HB2 -0.00 -0.04 0.08 -0.04 1.90 1.90 1d6tA4 ARG 64 HB3 -0.00 0.06 0.20 -0.04 1.80 2.01 1d6tA4 ARG 64 HG2 -0.01 -0.08 -0.02 -0.04 1.67 1.51 1d6tA4 ARG 64 HG3 -0.03 -0.11 0.18 -0.04 1.67 1.68 1d6tA4 ARG 64 HD2 -0.02 -0.07 -0.05 -0.04 3.22 3.04 1d6tA4 ARG 64 HD3 -0.01 -0.02 -0.66 -0.04 3.22 2.49 1d6tA4 ALA 65 H -0.05 0.25 -0.79 -0.55 8.40 7.27 1d6tA4 ALA 65 HA -0.03 0.09 0.53 -0.75 4.34 4.18 1d6tA4 ALA 65 HB3 -0.09 0.00 0.09 -0.04 1.41 1.37 1d6tA4 ILE 66 H -0.07 0.39 -0.38 -0.55 8.25 7.64 1d6tA4 ILE 66 HA -0.19 -0.03 0.61 -0.75 4.18 3.80 1d6tA4 ILE 66 HB -0.06 0.36 0.34 -0.04 1.89 2.49 1d6tA4 ILE 66 HG12 -0.05 -0.07 0.08 -0.04 1.49 1.41 1d6tA4 ILE 66 HG13 0.04 0.04 0.10 -0.04 1.21 1.35 1d6tA4 ILE 66 HG23 -0.05 0.02 -0.06 -0.04 0.93 0.79 1d6tA4 ILE 66 HD13 -0.99 -0.04 0.16 -0.04 0.88 -0.02 1d6tA4 ARG 67 H -0.01 0.35 -0.36 -0.55 8.46 7.89 1d6tA4 ARG 67 HA 0.06 0.14 0.75 -0.75 4.34 4.55 1d6tA4 ARG 67 HB2 0.02 0.04 -0.04 -0.04 1.90 1.87 1d6tA4 ARG 67 HB3 0.03 0.04 -0.05 -0.04 1.80 1.77 1d6tA4 ARG 67 HG2 0.07 0.01 0.02 -0.04 1.67 1.73 1d6tA4 ARG 67 HG3 0.04 -0.01 -0.07 -0.04 1.67 1.59 1d6tA4 ARG 67 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 1d6tA4 ARG 67 HD3 0.05 0.00 0.01 -0.04 3.22 3.24 1d6tA4 GLU 68 H 0.02 0.11 -0.40 -0.55 8.60 7.77 1d6tA4 GLU 68 HA 0.05 0.19 0.81 -0.75 4.29 4.59 1d6tA4 GLU 68 HB2 0.01 0.07 0.22 -0.04 2.09 2.34 1d6tA4 GLU 68 HB3 0.03 -0.05 0.15 -0.04 1.99 2.07 1d6tA4 GLU 68 HG2 0.02 0.01 0.00 -0.04 2.34 2.34 1d6tA4 GLU 68 HG3 0.02 0.12 -0.00 -0.04 2.34 2.43 1d6tA4 ASN 69 H 0.08 0.02 -0.41 -0.55 8.53 7.68 1d6tA4 ASN 69 HA 0.17 0.26 0.93 -0.75 4.76 5.37 1d6tA4 ASN 69 HB2 0.09 0.08 0.04 -0.04 2.88 3.05 1d6tA4 ASN 69 HB3 0.07 -0.06 0.22 -0.04 2.79 2.98 1d6tA4 ASN 69 HD21 0.73 0.04 -0.05 -0.04 7.03 7.71 1d6tA4 ASN 69 HD22 0.26 0.08 0.09 -0.04 7.74 8.13 1d6tA4 PHE 70 H 0.25 0.31 0.08 -0.55 8.34 8.42 1d6tA4 PHE 70 HA 0.11 -0.02 0.35 -0.75 4.62 4.31 1d6tA4 PHE 70 HB2 0.04 0.39 0.21 -0.04 3.15 3.75 1d6tA4 PHE 70 HB3 0.02 0.04 -0.08 -0.04 3.06 3.00 1d6tA4 PHE 70 HD2 -0.11 -0.04 0.03 -0.04 7.28 7.12 1d6tA4 PHE 70 HE2 -0.06 -0.04 0.04 -0.04 7.38 7.28 1d6tA4 PHE 70 HZ -0.02 -0.05 0.02 -0.04 7.32 7.24 1d6tA4 LYS 71 H 0.19 0.02 -1.04 -0.55 8.42 7.03 1d6tA4 LYS 71 HA 0.07 0.05 0.26 -0.75 4.32 3.94 1d6tA4 LYS 71 HB2 0.08 0.03 -0.24 -0.04 1.87 1.70 1d6tA4 LYS 71 HB3 0.05 0.01 -0.03 -0.04 1.79 1.78 1d6tA4 LYS 71 HG2 0.10 -0.12 -0.12 -0.04 1.46 1.28 1d6tA4 LYS 71 HG3 0.06 0.15 0.06 -0.04 1.46 1.70 1d6tA4 LYS 71 HD2 0.06 -0.02 0.01 -0.04 1.69 1.70 1d6tA4 LYS 71 HD3 0.07 -0.04 -0.02 -0.04 1.68 1.66 1d6tA4 LYS 71 HE2 0.04 0.02 0.02 -0.04 2.99 3.03 1d6tA4 LYS 71 HE3 0.04 -0.00 0.01 -0.04 2.99 2.99 1d6tA4 VAL 72 H 0.15 0.91 -0.36 -0.55 8.24 8.40 1d6tA4 VAL 72 HA -0.03 0.17 0.75 -0.75 4.13 4.27 1d6tA4 VAL 72 HB -0.05 -0.00 0.02 -0.04 2.12 2.05 1d6tA4 VAL 72 HG13 0.04 0.03 -0.05 -0.04 0.97 0.95 1d6tA4 VAL 72 HG23 -0.21 0.02 -0.13 -0.04 0.95 0.59 1d6tA4 HIS 73 H 0.18 0.07 -0.03 -0.55 8.41 8.09 1d6tA4 HIS 73 HA -0.64 0.09 0.37 -0.75 4.63 3.70 1d6tA4 HIS 73 HB2 -0.48 0.01 0.04 -0.04 3.26 2.79 1d6tA4 HIS 73 HB3 -0.60 0.02 0.05 -0.04 3.20 2.62 1d6tA4 HIS 73 HD2 0.18 0.03 -0.64 -0.04 6.97 6.49 1d6tA4 HIS 73 HE1 0.31 0.02 -0.23 -0.04 7.75 7.81 1d6tA4 LYS 74 H -0.17 0.59 -0.44 -0.55 8.42 7.85 1d6tA4 LYS 74 HA -0.57 0.02 0.45 -0.75 4.32 3.46 1d6tA4 LYS 74 HB2 -0.09 -0.01 -0.06 -0.04 1.87 1.67 1d6tA4 LYS 74 HB3 -0.08 0.11 -0.09 -0.04 1.79 1.69 1d6tA4 LYS 74 HG2 -0.13 0.03 0.12 -0.04 1.46 1.44 1d6tA4 LYS 74 HG3 0.09 -0.06 -0.00 -0.04 1.46 1.44 1d6tA4 LYS 74 HD2 0.04 0.00 -0.06 -0.04 1.69 1.62 1d6tA4 LYS 74 HD3 0.03 0.03 -0.08 -0.04 1.68 1.62 1d6tA4 LYS 74 HE2 0.08 -0.01 -0.06 -0.04 2.99 2.96 1d6tA4 LYS 74 HE3 0.26 0.01 -0.04 -0.04 2.99 3.18 1d6tA4 SER 75 H -0.24 0.43 -0.66 -0.55 8.46 7.44 1d6tA4 SER 75 HA -0.13 0.17 0.72 -0.75 4.49 4.50 1d6tA4 SER 75 HB2 -0.06 -0.01 0.05 -0.04 3.95 3.88 1d6tA4 SER 75 HB3 -0.06 0.15 0.17 -0.04 3.93 4.15 1d6tA4 HIS 76 H -0.40 0.14 -0.55 -0.55 8.41 7.06 1d6tA4 HIS 76 HA -0.11 0.04 0.42 -0.75 4.63 4.23 1d6tA4 HIS 76 HB2 -0.02 -0.15 0.12 -0.04 3.26 3.17 1d6tA4 HIS 76 HB3 -0.07 0.17 -0.29 -0.04 3.20 2.97 1d6tA4 HIS 76 HD2 -0.05 0.05 -0.14 -0.04 6.97 6.79 1d6tA4 HIS 76 HE1 -1.56 -0.01 -0.14 -0.04 7.75 6.00 1d6tA4 ILE 77 H -0.85 0.58 0.23 -0.55 8.25 7.66 1d6tA4 ILE 77 HA -0.23 0.34 0.51 -0.75 4.18 4.05 1d6tA4 ILE 77 HB -0.85 0.15 0.18 -0.04 1.89 1.33 1d6tA4 ILE 77 HG12 -0.49 -0.11 -0.01 -0.04 1.49 0.83 1d6tA4 ILE 77 HG13 -0.34 0.13 0.15 -0.04 1.21 1.11 1d6tA4 ILE 77 HG23 -1.19 0.02 -0.18 -0.04 0.93 -0.47 1d6tA4 ILE 77 HD13 -0.66 -0.07 -0.04 -0.04 0.88 0.08 1d6tA4 LEU 78 H -0.12 0.16 0.09 -0.55 8.37 7.96 1d6tA4 LEU 78 HA -0.05 0.17 0.77 -0.75 4.35 4.49 1d6tA4 LEU 78 HB2 0.00 -0.03 0.04 -0.04 1.64 1.61 1d6tA4 LEU 78 HB3 -0.02 0.03 0.00 -0.04 1.64 1.62 1d6tA4 LEU 78 HG 0.01 0.04 -0.20 -0.04 1.64 1.46 1d6tA4 LEU 78 HD13 0.00 -0.11 -0.27 -0.04 0.93 0.52 1d6tA4 LEU 78 HD23 -0.00 0.03 -0.19 -0.04 0.89 0.68 1d6tA4 ALA 79 H 0.03 0.12 -0.03 -0.55 8.40 7.98 1d6tA4 ALA 79 HA 0.13 -0.13 -0.45 -0.75 4.34 3.13 1d6tA4 ALA 79 HB3 -0.01 -0.00 -0.25 -0.04 1.41 1.11 1d6tA4 LYS 80 H 0.10 0.41 0.17 -0.55 8.42 8.54 1d6tA4 LYS 80 HA 0.03 -0.04 0.37 -0.75 4.32 3.94 1d6tA4 LYS 80 HB2 0.03 0.09 -0.52 -0.04 1.87 1.43 1d6tA4 LYS 80 HB3 0.03 -0.10 -0.12 -0.04 1.79 1.55 1d6tA4 LYS 80 HG2 0.05 0.03 -0.08 -0.04 1.46 1.43 1d6tA4 LYS 80 HG3 0.04 -0.15 0.02 -0.04 1.46 1.32 1d6tA4 LYS 80 HD2 0.04 -0.10 -0.00 -0.04 1.69 1.58 1d6tA4 LYS 80 HD3 0.03 -0.05 -0.13 -0.04 1.68 1.50 1d6tA4 LYS 80 HE2 0.07 0.16 -0.25 -0.04 2.99 2.93 1d6tA4 LYS 80 HE3 0.10 -0.07 -0.14 -0.04 2.99 2.83 1d6tA4 ASP 81 H 0.02 0.17 0.19 -0.55 8.40 8.22 1d6tA4 ASP 81 HA 0.00 -0.02 0.61 -0.75 4.63 4.47 1d6tA4 ASP 81 HB2 -0.01 -0.05 0.22 -0.04 2.71 2.82 1d6tA4 ASP 81 HB3 -0.03 -0.00 0.28 -0.04 2.70 2.91 1d6tA4 ILE 82 H 0.02 0.21 0.41 -0.55 8.25 8.34 1d6tA4 ILE 82 HA -0.02 0.26 0.89 -0.75 4.18 4.55 1d6tA4 ILE 82 HB 0.02 -0.11 -0.05 -0.04 1.89 1.71 1d6tA4 ILE 82 HG12 -0.02 0.02 -0.05 -0.04 1.49 1.41 1d6tA4 ILE 82 HG13 0.06 0.06 -0.05 -0.04 1.21 1.24 1d6tA4 ILE 82 HG23 -0.00 0.12 -0.18 -0.04 0.93 0.83 1d6tA4 ILE 82 HD13 0.22 -0.01 -0.19 -0.04 0.88 0.85 1d6tA4 ILE 83 H 0.04 0.09 -0.12 -0.55 8.25 7.71 1d6tA4 ILE 83 HA 0.08 -0.10 0.57 -0.75 4.18 3.98 1d6tA4 ILE 83 HB -0.01 0.17 -0.19 -0.04 1.89 1.81 1d6tA4 ILE 83 HG12 -0.18 -0.14 -0.02 -0.04 1.49 1.11 1d6tA4 ILE 83 HG13 -0.07 0.01 0.41 -0.04 1.21 1.52 1d6tA4 ILE 83 HG23 0.22 -0.04 -0.20 -0.04 0.93 0.87 1d6tA4 ILE 83 HD13 -0.31 -0.01 -0.21 -0.04 0.88 0.32 1d6tA4 VAL 84 H 0.04 0.29 0.21 -0.55 8.24 8.23 1d6tA4 VAL 84 HA -0.25 0.28 1.09 -0.75 4.13 4.49 1d6tA4 VAL 84 HB -0.77 -0.02 0.08 -0.04 2.12 1.36 1d6tA4 VAL 84 HG13 0.10 -0.01 0.05 -0.04 0.97 1.07 1d6tA4 VAL 84 HG23 -0.12 0.04 0.06 -0.04 0.95 0.90 1d6tA4 ILE 85 H -0.41 0.99 0.53 -0.55 8.25 8.81 1d6tA4 ILE 85 HA -0.06 0.36 0.99 -0.75 4.18 4.72 1d6tA4 ILE 85 HB 0.05 -0.10 -0.10 -0.04 1.89 1.70 1d6tA4 ILE 85 HG12 0.23 0.05 -0.07 -0.04 1.49 1.65 1d6tA4 ILE 85 HG13 0.16 0.02 -0.15 -0.04 1.21 1.21 1d6tA4 ILE 85 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.67 1d6tA4 ILE 85 HD13 0.04 -0.07 -1.06 -0.04 0.88 -0.25 1d6tA4 ALA 86 H 0.08 0.41 0.22 -0.55 8.40 8.56 1d6tA4 ALA 86 HA 0.50 0.07 0.85 -0.75 4.34 5.01 1d6tA4 ALA 86 HB3 0.17 -0.03 0.20 -0.04 1.41 1.71 1d6tA4 ARG 87 H 0.22 0.29 0.25 -0.55 8.46 8.66 1d6tA4 ARG 87 HA 0.07 0.05 0.20 -0.75 4.34 3.91 1d6tA4 ARG 87 HB2 0.10 0.06 -0.28 -0.04 1.90 1.74 1d6tA4 ARG 87 HB3 0.07 -0.08 -0.07 -0.04 1.80 1.67 1d6tA4 ARG 87 HG2 0.04 0.07 -0.01 -0.04 1.67 1.72 1d6tA4 ARG 87 HG3 0.04 -0.11 0.09 -0.04 1.67 1.66 1d6tA4 ARG 87 HD2 0.04 0.01 -0.16 -0.04 3.22 3.07 1d6tA4 ARG 87 HD3 0.05 -0.09 -0.38 -0.04 3.22 2.76 1d6tA4 GLN 88 H 0.04 0.17 0.14 -0.55 8.47 8.27 1d6tA4 GLN 88 HA 0.02 0.03 0.55 -0.75 4.36 4.21 1d6tA4 GLN 88 HB2 0.02 0.03 0.16 -0.04 2.15 2.32 1d6tA4 GLN 88 HB3 0.01 0.08 -0.04 -0.04 2.02 2.04 1d6tA4 GLN 88 HG2 0.01 0.04 0.00 -0.04 2.40 2.41 1d6tA4 GLN 88 HG3 0.01 -0.13 0.05 -0.04 2.39 2.28 1d6tA4 GLN 88 HE21 0.01 0.07 -0.00 -0.04 6.97 7.01 1d6tA4 GLN 88 HE22 0.02 -0.07 0.00 -0.04 7.69 7.60 1d6tA4 PRO 89 HA 0.01 0.16 0.49 -0.51 4.44 4.59 1d6tA4 PRO 89 HB2 0.01 0.06 0.07 -0.04 2.28 2.39 1d6tA4 PRO 89 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 1d6tA4 PRO 89 HG2 0.02 0.11 0.01 -0.04 2.03 2.13 1d6tA4 PRO 89 HG3 0.02 0.10 0.05 -0.04 2.03 2.16 1d6tA4 PRO 89 HD2 0.03 -0.03 0.08 -0.04 3.68 3.72 1d6tA4 PRO 89 HD3 0.02 0.12 0.19 -0.04 3.65 3.94 1d6tA4 ALA 90 H 0.03 0.17 -1.25 -0.55 8.40 6.81 1d6tA4 ALA 90 HA 0.01 0.05 0.42 -0.75 4.34 4.06 1d6tA4 ALA 90 HB3 0.06 0.15 0.00 -0.04 1.41 1.58 1d6tA4 LYS 91 H 0.01 0.24 -0.57 -0.55 8.42 7.55 1d6tA4 LYS 91 HA -0.00 0.04 0.52 -0.75 4.32 4.12 1d6tA4 LYS 91 HB2 0.00 -0.08 0.04 -0.04 1.87 1.78 1d6tA4 LYS 91 HB3 0.01 0.03 0.18 -0.04 1.79 1.97 1d6tA4 LYS 91 HG2 0.00 -0.06 -0.21 -0.04 1.46 1.15 1d6tA4 LYS 91 HG3 0.00 -0.06 -0.07 -0.04 1.46 1.29 1d6tA4 LYS 91 HD2 0.01 0.09 0.19 -0.04 1.69 1.94 1d6tA4 LYS 91 HD3 0.01 -0.13 0.03 -0.04 1.68 1.54 1d6tA4 LYS 91 HE2 0.00 0.00 0.16 -0.04 2.99 3.11 1d6tA4 LYS 91 HE3 0.00 0.02 0.08 -0.04 2.99 3.05 1d6tA4 ASP 92 H -0.00 0.33 -0.38 -0.55 8.40 7.80 1d6tA4 ASP 92 HA -0.01 0.18 0.75 -0.75 4.63 4.80 1d6tA4 ASP 92 HB2 0.00 -0.00 0.06 -0.04 2.71 2.73 1d6tA4 ASP 92 HB3 -0.00 -0.00 0.07 -0.04 2.70 2.72 1d6tA4 MET 93 H -0.02 0.25 -0.58 -0.55 8.47 7.58 1d6tA4 MET 93 HA -0.02 0.14 0.80 -0.75 4.52 4.68 1d6tA4 MET 93 HB2 -0.02 0.01 -0.03 -0.04 2.15 2.06 1d6tA4 MET 93 HB3 -0.05 0.19 0.03 -0.04 2.03 2.17 1d6tA4 MET 93 HG2 -0.06 0.08 -0.22 -0.04 2.63 2.38 1d6tA4 MET 93 HG3 -0.04 -0.02 -0.04 -0.04 2.56 2.42 1d6tA4 MET 93 HE3 -0.17 0.01 -0.11 -0.04 2.10 1.79 1d6tA4 THR 94 H -0.03 0.13 0.16 -0.55 8.28 7.98 1d6tA4 THR 94 HA -0.03 0.25 0.83 -0.75 4.39 4.68 1d6tA4 THR 94 HB -0.02 -0.07 0.08 -0.04 4.32 4.27 1d6tA4 THR 94 HG23 -0.01 0.06 -0.10 -0.04 1.22 1.13 1d6tA4 THR 95 H -0.04 0.27 0.15 -0.55 8.28 8.11 1d6tA4 THR 95 HA -0.08 0.08 0.36 -0.75 4.39 3.99 1d6tA4 THR 95 HB -0.03 0.00 0.13 -0.04 4.32 4.38 1d6tA4 THR 95 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.13 1d6tA4 LEU 96 H -0.02 0.01 -0.63 -0.55 8.37 7.18 1d6tA4 LEU 96 HA -0.01 0.13 0.44 -0.75 4.35 4.16 1d6tA4 LEU 96 HB2 -0.01 0.02 0.04 -0.04 1.64 1.65 1d6tA4 LEU 96 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 1d6tA4 LEU 96 HG 0.00 0.04 -0.01 -0.04 1.64 1.62 1d6tA4 LEU 96 HD13 0.00 0.01 -0.22 -0.04 0.93 0.68 1d6tA4 LEU 96 HD23 0.01 0.01 0.06 -0.04 0.89 0.92 1d6tA4 GLN 97 H -0.03 0.39 -0.05 -0.55 8.47 8.24 1d6tA4 GLN 97 HA -0.01 0.14 0.50 -0.75 4.36 4.24 1d6tA4 GLN 97 HB2 -0.04 0.01 0.01 -0.04 2.15 2.09 1d6tA4 GLN 97 HB3 -0.02 0.03 0.05 -0.04 2.02 2.05 1d6tA4 GLN 97 HG2 -0.01 0.05 -0.02 -0.04 2.40 2.38 1d6tA4 GLN 97 HG3 -0.02 -0.11 0.15 -0.04 2.39 2.36 1d6tA4 GLN 97 HE21 -0.01 0.15 0.06 -0.04 6.97 7.13 1d6tA4 GLN 97 HE22 -0.01 -0.06 0.07 -0.04 7.69 7.65 1d6tA4 ILE 98 H -0.07 0.28 -0.38 -0.55 8.25 7.53 1d6tA4 ILE 98 HA -0.20 -0.00 0.38 -0.75 4.18 3.61 1d6tA4 ILE 98 HB -0.11 0.22 0.19 -0.04 1.89 2.15 1d6tA4 ILE 98 HG12 -0.30 -0.03 -0.13 -0.04 1.49 0.99 1d6tA4 ILE 98 HG13 -0.14 0.06 -0.35 -0.04 1.21 0.75 1d6tA4 ILE 98 HG23 -0.28 -0.00 -0.17 -0.04 0.93 0.43 1d6tA4 ILE 98 HD13 -0.19 0.03 -0.10 -0.04 0.88 0.57 1d6tA4 GLN 99 H -0.02 0.52 -0.05 -0.55 8.47 8.37 1d6tA4 GLN 99 HA 0.07 0.01 0.38 -0.75 4.36 4.06 1d6tA4 GLN 99 HB2 0.03 0.12 0.09 -0.04 2.15 2.35 1d6tA4 GLN 99 HB3 0.08 0.02 0.02 -0.04 2.02 2.10 1d6tA4 GLN 99 HG2 0.07 0.02 0.04 -0.04 2.40 2.50 1d6tA4 GLN 99 HG3 0.02 -0.06 0.08 -0.04 2.39 2.38 1d6tA4 GLN 99 HE21 0.00 -0.11 -0.12 -0.04 6.97 6.70 1d6tA4 GLN 99 HE22 -0.01 0.21 0.09 -0.04 7.69 7.94 1d6tA4 ASN 100 H 0.02 0.19 -0.65 -0.55 8.53 7.55 1d6tA4 ASN 100 HA 0.07 0.12 0.48 -0.75 4.76 4.68 1d6tA4 ASN 100 HB2 0.02 0.00 0.10 -0.04 2.88 2.97 1d6tA4 ASN 100 HB3 0.04 -0.02 0.07 -0.04 2.79 2.84 1d6tA4 ASN 100 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.95 1d6tA4 ASN 100 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1d6tA4 SER 101 H 0.02 0.41 -0.51 -0.55 8.46 7.84 1d6tA4 SER 101 HA 0.06 0.12 0.83 -0.75 4.49 4.75 1d6tA4 SER 101 HB2 -0.06 0.20 0.30 -0.04 3.95 4.34 1d6tA4 SER 101 HB3 0.02 -0.09 0.06 -0.04 3.93 3.87 1d6tA4 LEU 102 H 0.05 0.87 0.23 -0.55 8.37 8.98 1d6tA4 LEU 102 HA 0.21 -0.09 0.42 -0.75 4.35 4.14 1d6tA4 LEU 102 HB2 0.06 0.11 0.09 -0.04 1.64 1.86 1d6tA4 LEU 102 HB3 -0.07 0.01 -0.01 -0.04 1.64 1.53 1d6tA4 LEU 102 HG 0.12 -0.06 0.04 -0.04 1.64 1.70 1d6tA4 LEU 102 HD13 -0.11 -0.01 -0.10 -0.04 0.93 0.68 1d6tA4 LEU 102 HD23 -0.02 -0.01 0.05 -0.04 0.89 0.88 1d6tA4 GLU 103 H 0.19 0.27 -0.65 -0.55 8.60 7.85 1d6tA4 GLU 103 HA 0.38 0.08 0.38 -0.75 4.29 4.37 1d6tA4 GLU 103 HB2 0.17 0.13 0.02 -0.04 2.09 2.37 1d6tA4 GLU 103 HB3 0.12 0.03 0.01 -0.04 1.99 2.11 1d6tA4 GLU 103 HG2 0.40 -0.03 -0.05 -0.04 2.34 2.61 1d6tA4 GLU 103 HG3 0.25 0.05 -0.01 -0.04 2.34 2.58 1d6tA4 HIS 104 H 0.25 0.56 -0.70 -0.55 8.41 7.97 1d6tA4 HIS 104 HA 0.07 0.23 0.86 -0.75 4.63 5.03 1d6tA4 HIS 104 HB2 0.05 0.10 -0.02 -0.04 3.26 3.35 1d6tA4 HIS 104 HB3 0.08 0.01 0.25 -0.04 3.20 3.50 1d6tA4 HIS 104 HD2 0.07 -0.05 -1.00 -0.04 6.97 5.95 1d6tA4 HIS 104 HE1 0.03 0.06 -0.02 -0.04 7.75 7.77 1d6tA4 VAL 105 H 0.15 0.40 0.23 -0.55 8.24 8.47 1d6tA4 VAL 105 HA 0.16 0.08 0.34 -0.75 4.13 3.96 1d6tA4 VAL 105 HB 0.05 -0.14 0.20 -0.04 2.12 2.19 1d6tA4 VAL 105 HG13 0.26 0.05 -0.08 -0.04 0.97 1.17 1d6tA4 VAL 105 HG23 0.00 -0.01 -0.14 -0.04 0.95 0.77 1d6tA4 LEU 106 H 0.23 0.16 -0.09 -0.55 8.37 8.13 1d6tA4 LEU 106 HA 0.16 0.04 0.44 -0.75 4.35 4.24 1d6tA4 LEU 106 HB2 0.18 -0.04 0.05 -0.04 1.64 1.80 1d6tA4 LEU 106 HB3 0.24 -0.07 0.18 -0.04 1.64 1.94 1d6tA4 LEU 106 HG 0.51 0.07 -0.18 -0.04 1.64 1.99 1d6tA4 LEU 106 HD13 -0.18 -0.03 -0.27 -0.04 0.93 0.40 1d6tA4 LEU 106 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.79 1d6tA4 LYS 107 H 0.32 0.07 -0.58 -0.55 8.42 7.68 1d6tA4 LYS 107 HA 0.47 -0.04 0.24 -0.75 4.32 4.24 1d6tA4 LYS 107 HB2 0.11 0.03 -0.21 -0.04 1.87 1.75 1d6tA4 LYS 107 HB3 0.11 0.02 -0.03 -0.04 1.79 1.84 1d6tA4 LYS 107 HG2 -0.20 -0.07 0.01 -0.04 1.46 1.16 1d6tA4 LYS 107 HG3 -0.21 0.05 0.02 -0.04 1.46 1.28 1d6tA4 LYS 107 HD2 -0.06 0.01 -0.16 -0.04 1.69 1.45 1d6tA4 LYS 107 HD3 -0.05 -0.01 -0.28 -0.04 1.68 1.29 1d6tA4 LYS 107 HE2 -0.11 -0.03 -0.03 -0.04 2.99 2.78 1d6tA4 LYS 107 HE3 -0.14 0.02 0.01 -0.04 2.99 2.84 1d6tA4 ILE 108 H 0.20 0.72 -0.31 -0.55 8.25 8.31 1d6tA4 ILE 108 HA 0.07 0.05 0.44 -0.75 4.18 3.99 1d6tA4 ILE 108 HB 0.18 0.08 0.07 -0.04 1.89 2.17 1d6tA4 ILE 108 HG12 -0.02 -0.01 -0.05 -0.04 1.49 1.37 1d6tA4 ILE 108 HG13 0.16 0.17 -0.08 -0.04 1.21 1.42 1d6tA4 ILE 108 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.86 1d6tA4 ILE 108 HD13 0.14 -0.03 -0.08 -0.04 0.88 0.86 1d6tA4 ALA 109 H 0.17 0.28 -0.16 -0.55 8.40 8.15 1d6tA4 ALA 109 HA 0.21 0.02 0.32 -0.75 4.34 4.14 1d6tA4 ALA 109 HB3 0.10 0.00 0.11 -0.04 1.41 1.58 1d6tA4 LYS 110 H 0.20 0.29 -0.54 -0.55 8.42 7.82 1d6tA4 LYS 110 HA 0.14 0.09 0.24 -0.75 4.32 4.04 1d6tA4 LYS 110 HB2 0.09 0.16 -0.27 -0.04 1.87 1.81 1d6tA4 LYS 110 HB3 0.11 0.03 0.41 -0.04 1.79 2.30 1d6tA4 LYS 110 HG2 0.07 -0.02 0.17 -0.04 1.46 1.63 1d6tA4 LYS 110 HG3 0.05 0.02 0.08 -0.04 1.46 1.56 1d6tA4 LYS 110 HD2 0.01 -0.00 0.05 -0.04 1.69 1.70 1d6tA4 LYS 110 HD3 0.04 -0.05 0.07 -0.04 1.68 1.70 1d6tA4 LYS 110 HE2 0.02 0.03 0.04 -0.04 2.99 3.04 1d6tA4 LYS 110 HE3 0.01 -0.06 0.04 -0.04 2.99 2.93 1d6tA4 VAL 111 H 0.13 0.17 -0.14 -0.55 8.24 7.85 1d6tA4 VAL 111 HA 0.01 0.21 0.45 -0.75 4.13 4.04 1d6tA4 VAL 111 HB -0.12 0.00 0.10 -0.04 2.12 2.06 1d6tA4 VAL 111 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.75 1d6tA4 VAL 111 HG23 -0.15 0.01 -0.10 -0.04 0.95 0.66 1d6tA4 PHE 112 H 0.19 0.24 -0.94 -0.55 8.34 7.28 1d6tA4 PHE 112 HA -0.04 0.12 0.73 -0.75 4.62 4.67 1d6tA4 PHE 112 HB2 -0.04 0.14 -0.09 -0.04 3.15 3.12 1d6tA4 PHE 112 HB3 -0.13 -0.17 -0.37 -0.04 3.06 2.35 1d6tA4 PHE 112 HD2 -0.33 -0.04 -0.12 -0.04 7.28 6.75 1d6tA4 PHE 112 HE2 -0.21 -0.04 -0.20 -0.04 7.38 6.89 1d6tA4 PHE 112 HZ 0.38 -0.04 -0.15 -0.04 7.32 7.47 1d6tA4 ASN 113 H 0.06 0.27 -0.01 -0.55 8.53 8.30 1d6tA4 ASN 113 HA 0.03 0.07 0.28 -0.75 4.76 4.38 1d6tA4 ASN 113 HB2 0.04 -0.10 0.10 -0.04 2.88 2.88 1d6tA4 ASN 113 HB3 0.02 -0.01 -0.06 -0.04 2.79 2.69 1d6tA4 ASN 113 HD21 -0.00 0.02 -0.00 -0.04 7.03 7.00 1d6tA4 ASN 113 HD22 0.03 -0.10 0.08 -0.04 7.74 7.71 1d6tA4 LYS 114 H 0.06 -0.17 -0.57 -0.55 8.42 7.19 1d6tA4 LYS 114 HA 0.01 0.22 0.70 -0.75 4.32 4.50 1d6tA4 LYS 114 HB2 -0.00 -0.05 -0.21 -0.04 1.87 1.57 1d6tA4 LYS 114 HB3 -0.02 -0.11 0.01 -0.04 1.79 1.63 1d6tA4 LYS 114 HG2 -0.01 0.06 0.08 -0.04 1.46 1.55 1d6tA4 LYS 114 HG3 -0.00 0.03 -0.02 -0.04 1.46 1.42 1d6tA4 LYS 114 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 1d6tA4 LYS 114 HD3 -0.03 -0.01 -0.09 -0.04 1.68 1.51 1d6tA4 LYS 114 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.92 1d6tA4 LYS 114 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1d6tA4 LYS 115 H -0.06 0.04 -0.05 -0.55 8.42 7.79 1d6tA4 LYS 115 HA -0.35 0.09 0.35 -0.75 4.32 3.66 1d6tA4 LYS 115 HB2 -0.09 -0.01 -0.46 -0.04 1.87 1.27 1d6tA4 LYS 115 HB3 -0.14 -0.03 0.14 -0.04 1.79 1.71 1d6tA4 LYS 115 HG2 -0.25 -0.01 0.09 -0.04 1.46 1.25 1d6tA4 LYS 115 HG3 -0.13 0.19 0.23 -0.04 1.46 1.71 1d6tA4 LYS 115 HD2 -0.10 -0.06 0.02 -0.04 1.69 1.50 1d6tA4 LYS 115 HD3 -0.10 -0.01 0.02 -0.04 1.68 1.55 1d6tA4 LYS 115 HE2 -0.06 0.03 -0.05 -0.04 2.99 2.87 1d6tA4 LYS 115 HE3 -0.05 -0.07 -0.01 -0.04 2.99 2.81 1d6tA4 ILE 116 H -0.16 -0.00 0.04 -0.55 8.25 7.58 1d6tA4 ILE 116 HA -0.08 0.01 0.33 -0.75 4.18 3.69 1d6tA4 ILE 116 HB 0.01 -0.05 0.05 -0.04 1.89 1.86 1d6tA4 ILE 116 HG12 -0.01 0.02 0.07 -0.04 1.49 1.53 1d6tA4 ILE 116 HG13 -0.01 -0.10 0.06 -0.04 1.21 1.12 1d6tA4 ILE 116 HG23 0.03 0.00 -0.18 -0.04 0.93 0.75 1d6tA4 ILE 116 HD13 0.09 0.03 -0.02 -0.04 0.88 0.95 1d6tA4 LYS 117 H -0.06 0.14 0.07 -0.55 8.42 8.01 1d6tA4 LYS 117 HA -0.10 0.29 0.70 -0.75 4.32 4.46 1d6tA4 LYS 117 HB2 -0.06 -0.00 0.01 -0.04 1.87 1.78 1d6tA4 LYS 117 HB3 -0.04 -0.02 0.07 -0.04 1.79 1.76 1d6tA4 LYS 117 HG2 -0.05 -0.00 0.06 -0.04 1.46 1.42 1d6tA4 LYS 117 HG3 -0.07 0.11 -0.02 -0.04 1.46 1.44 1d6tA4 LYS 117 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.60 1d6tA4 LYS 117 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.61 1d6tA4 LYS 117 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1d6tA4 LYS 117 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.89