============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 17 0.840 12.946 -5.251 2.565 -99.200 -91.000 HIS 20 0.900 8.250 -1.430 -1.028 -99.200 -91.000 PHE 23 1.000 14.533 -0.349 5.044 -99.200 -91.000 HIS 41 0.900 1.705 -12.014 -4.916 -99.200 -91.000 TYR 44 0.840 1.482 -6.929 3.025 -99.200 -91.000 TRP 69 1.040 14.689 0.661 9.932 -99.200 -91.000 TRP6 69 1.020 12.860 0.314 11.381 -99.200 -91.000 TRP 88 1.040 -16.116 -28.656 9.158 -99.200 -91.000 TRP6 88 1.020 -13.907 -28.105 9.777 -99.200 -91.000 HIS 99 0.900 -45.067 -52.398 14.153 -99.200 -91.000 HIS 100 0.900 -51.907 -48.825 11.255 -99.200 -91.000 HIS 101 0.900 -52.690 -53.757 16.934 -99.200 -91.000 HIS 102 0.900 -53.642 -58.108 11.293 -99.200 -91.000 HIS 103 0.900 -48.200 -52.809 9.424 -99.200 -91.000 HIS 104 0.900 -48.424 -61.553 9.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d1uA17 ALA 1 HA -0.01 -0.07 0.18 -0.75 4.34 3.69 2d1uA17 ALA 1 HB3 0.10 0.03 -0.02 -0.04 1.41 1.48 2d1uA17 GLN 2 H -0.05 0.06 0.04 -0.55 8.47 7.98 2d1uA17 GLN 2 HA -0.10 0.08 0.02 -0.75 4.36 3.61 2d1uA17 GLN 2 HB2 -0.08 -0.03 0.02 -0.04 2.15 2.02 2d1uA17 GLN 2 HB3 -0.06 -0.00 0.11 -0.04 2.02 2.03 2d1uA17 GLN 2 HG2 -0.08 -0.01 -0.08 -0.04 2.40 2.20 2d1uA17 GLN 2 HG3 -0.08 0.02 -0.38 -0.04 2.39 1.91 2d1uA17 GLN 2 HE21 -0.14 0.04 -0.25 -0.04 6.97 6.58 2d1uA17 GLN 2 HE22 -0.23 -0.01 -0.04 -0.04 7.69 7.37 2d1uA17 VAL 3 H -0.06 0.73 0.35 -0.55 8.24 8.70 2d1uA17 VAL 3 HA -0.09 0.11 0.84 -0.75 4.13 4.23 2d1uA17 VAL 3 HB -0.20 0.00 0.11 -0.04 2.12 1.99 2d1uA17 VAL 3 HG13 -0.13 -0.03 -0.18 -0.04 0.97 0.59 2d1uA17 VAL 3 HG23 -0.69 0.06 -0.34 -0.04 0.95 -0.06 2d1uA17 ASN 4 H -0.00 0.22 0.05 -0.55 8.53 8.25 2d1uA17 ASN 4 HA 0.16 0.38 0.95 -0.75 4.76 5.48 2d1uA17 ASN 4 HB2 0.17 0.02 -0.00 -0.04 2.88 3.03 2d1uA17 ASN 4 HB3 0.08 -0.03 0.00 -0.04 2.79 2.80 2d1uA17 ASN 4 HD21 0.05 0.01 0.04 -0.04 7.03 7.09 2d1uA17 ASN 4 HD22 0.02 0.00 0.04 -0.04 7.74 7.77 2d1uA17 ILE 5 H 0.09 0.61 0.26 -0.55 8.25 8.65 2d1uA17 ILE 5 HA 0.04 0.17 0.99 -0.75 4.18 4.63 2d1uA17 ILE 5 HB 0.06 -0.24 0.13 -0.04 1.89 1.79 2d1uA17 ILE 5 HG12 0.07 0.05 -0.16 -0.04 1.49 1.41 2d1uA17 ILE 5 HG13 0.05 -0.09 -0.56 -0.04 1.21 0.57 2d1uA17 ILE 5 HG23 0.05 0.03 -0.09 -0.04 0.93 0.89 2d1uA17 ILE 5 HD13 0.14 0.04 -0.21 -0.04 0.88 0.81 2d1uA17 ALA 6 H 0.02 0.14 0.16 -0.55 8.40 8.18 2d1uA17 ALA 6 HA -0.01 0.15 0.75 -0.75 4.34 4.47 2d1uA17 ALA 6 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2d1uA17 PRO 7 HA 0.00 0.14 0.45 -0.51 4.44 4.52 2d1uA17 PRO 7 HB2 -0.01 -0.14 0.21 -0.04 2.28 2.30 2d1uA17 PRO 7 HB3 -0.01 0.00 0.40 -0.04 2.02 2.37 2d1uA17 PRO 7 HG2 -0.02 0.04 0.02 -0.04 2.03 2.03 2d1uA17 PRO 7 HG3 -0.03 0.06 0.14 -0.04 2.03 2.16 2d1uA17 PRO 7 HD2 -0.03 0.09 0.24 -0.04 3.68 3.94 2d1uA17 PRO 7 HD3 -0.03 0.23 0.34 -0.04 3.65 4.15 2d1uA17 GLY 8 H -0.00 0.12 0.20 -0.55 8.43 8.20 2d1uA17 GLY 8 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 2d1uA17 GLY 8 HA3 0.00 0.26 0.83 -0.51 4.01 4.59 2d1uA17 SER 9 H 0.01 0.06 -0.06 -0.55 8.46 7.93 2d1uA17 SER 9 HA 0.01 0.18 0.50 -0.75 4.49 4.43 2d1uA17 SER 9 HB2 0.01 0.08 -0.30 -0.04 3.95 3.70 2d1uA17 SER 9 HB3 0.01 -0.31 0.03 -0.04 3.93 3.62 2d1uA17 LEU 10 H 0.01 0.49 0.16 -0.55 8.37 8.48 2d1uA17 LEU 10 HA 0.03 0.12 0.24 -0.75 4.35 3.98 2d1uA17 LEU 10 HB2 0.02 0.09 -0.30 -0.04 1.64 1.40 2d1uA17 LEU 10 HB3 0.02 -0.02 -0.09 -0.04 1.64 1.51 2d1uA17 LEU 10 HG 0.03 0.02 -0.16 -0.04 1.64 1.48 2d1uA17 LEU 10 HD13 0.02 0.05 -0.12 -0.04 0.93 0.83 2d1uA17 LEU 10 HD23 0.04 -0.01 -0.34 -0.04 0.89 0.54 2d1uA17 ASP 11 H 0.02 0.14 -0.15 -0.55 8.40 7.87 2d1uA17 ASP 11 HA 0.03 0.09 0.32 -0.75 4.63 4.31 2d1uA17 ASP 11 HB2 0.01 0.04 0.05 -0.04 2.71 2.77 2d1uA17 ASP 11 HB3 0.01 -0.03 0.07 -0.04 2.70 2.71 2d1uA17 LYS 12 H 0.02 0.06 -0.35 -0.55 8.42 7.60 2d1uA17 LYS 12 HA 0.01 0.06 0.42 -0.75 4.32 4.05 2d1uA17 LYS 12 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 2d1uA17 LYS 12 HB3 0.02 -0.03 0.06 -0.04 1.79 1.79 2d1uA17 LYS 12 HG2 0.03 0.10 -0.21 -0.04 1.46 1.34 2d1uA17 LYS 12 HG3 0.02 -0.07 -0.26 -0.04 1.46 1.11 2d1uA17 LYS 12 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 2d1uA17 LYS 12 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 2d1uA17 LYS 12 HE2 0.01 -0.03 -0.16 -0.04 2.99 2.77 2d1uA17 LYS 12 HE3 0.02 0.20 -0.01 -0.04 2.99 3.16 2d1uA17 ALA 13 H 0.04 0.69 -0.08 -0.55 8.40 8.50 2d1uA17 ALA 13 HA 0.07 0.01 0.28 -0.75 4.34 3.96 2d1uA17 ALA 13 HB3 0.05 0.02 -0.07 -0.04 1.41 1.37 2d1uA17 LEU 14 H 0.08 0.33 -0.72 -0.55 8.37 7.52 2d1uA17 LEU 14 HA 0.47 0.05 0.43 -0.75 4.35 4.56 2d1uA17 LEU 14 HB2 0.17 -0.03 -0.00 -0.04 1.64 1.74 2d1uA17 LEU 14 HB3 0.06 0.21 0.17 -0.04 1.64 2.04 2d1uA17 LEU 14 HG -0.07 0.03 -0.27 -0.04 1.64 1.29 2d1uA17 LEU 14 HD13 -0.05 -0.03 -0.12 -0.04 0.93 0.70 2d1uA17 LEU 14 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.80 2d1uA17 ASN 15 H -0.01 0.46 0.06 -0.55 8.53 8.49 2d1uA17 ASN 15 HA -0.16 0.02 0.39 -0.75 4.76 4.24 2d1uA17 ASN 15 HB2 -0.06 -0.02 0.10 -0.04 2.88 2.85 2d1uA17 ASN 15 HB3 -0.04 0.07 0.18 -0.04 2.79 2.97 2d1uA17 ASN 15 HD21 -0.01 -0.01 -0.15 -0.04 7.03 6.82 2d1uA17 ASN 15 HD22 -0.04 -0.03 -0.11 -0.04 7.74 7.52 2d1uA17 GLN 16 H 0.03 0.52 -0.40 -0.55 8.47 8.07 2d1uA17 GLN 16 HA 0.03 0.04 0.37 -0.75 4.36 4.04 2d1uA17 GLN 16 HB2 0.11 0.12 0.08 -0.04 2.15 2.41 2d1uA17 GLN 16 HB3 0.07 -0.03 -0.04 -0.04 2.02 1.99 2d1uA17 GLN 16 HG2 0.03 0.03 -0.01 -0.04 2.40 2.41 2d1uA17 GLN 16 HG3 0.05 -0.04 -0.21 -0.04 2.39 2.15 2d1uA17 GLN 16 HE21 0.02 -0.00 -0.06 -0.04 6.97 6.89 2d1uA17 GLN 16 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 2d1uA17 TYR 17 H 0.22 0.45 -0.12 -0.55 8.29 8.30 2d1uA17 TYR 17 HA 0.28 0.07 0.46 -0.75 4.56 4.63 2d1uA17 TYR 17 HB2 0.23 -0.01 -0.02 -0.04 3.06 3.21 2d1uA17 TYR 17 HB3 0.10 0.10 0.09 -0.04 2.98 3.22 2d1uA17 TYR 17 HD2 0.11 0.11 -0.00 -0.04 7.15 7.32 2d1uA17 TYR 17 HE2 0.19 -0.06 -0.04 -0.04 6.85 6.90 2d1uA17 ALA 18 H -0.68 0.68 -0.12 -0.55 8.40 7.74 2d1uA17 ALA 18 HA -0.52 -0.03 0.40 -0.75 4.34 3.44 2d1uA17 ALA 18 HB3 -0.60 0.04 0.06 -0.04 1.41 0.87 2d1uA17 ALA 19 H -0.12 0.45 -0.44 -0.55 8.40 7.74 2d1uA17 ALA 19 HA -0.07 0.03 0.51 -0.75 4.34 4.06 2d1uA17 ALA 19 HB3 -0.02 0.02 0.09 -0.04 1.41 1.47 2d1uA17 HIS 20 H 0.11 0.23 -0.30 -0.55 8.41 7.91 2d1uA17 HIS 20 HA 0.03 0.06 0.49 -0.75 4.63 4.45 2d1uA17 HIS 20 HB2 0.05 -0.04 0.07 -0.04 3.26 3.29 2d1uA17 HIS 20 HB3 0.06 0.07 0.16 -0.04 3.20 3.45 2d1uA17 HIS 20 HD2 0.23 -0.11 0.12 -0.04 6.97 7.15 2d1uA17 HIS 20 HE1 0.05 -0.00 -0.09 -0.04 7.75 7.66 2d1uA17 SER 21 H -0.22 0.29 -0.29 -0.55 8.46 7.70 2d1uA17 SER 21 HA -0.42 0.06 0.58 -0.75 4.49 3.96 2d1uA17 SER 21 HB2 0.19 0.03 0.19 -0.04 3.95 4.32 2d1uA17 SER 21 HB3 -0.05 -0.11 -0.00 -0.04 3.93 3.73 2d1uA17 GLY 22 H 0.02 0.42 0.12 -0.55 8.43 8.44 2d1uA17 GLY 22 HA2 -0.00 0.05 0.29 -0.51 4.01 3.84 2d1uA17 GLY 22 HA3 0.02 0.17 0.86 -0.51 4.01 4.55 2d1uA17 PHE 23 H 0.21 0.11 0.20 -0.55 8.34 8.31 2d1uA17 PHE 23 HA 0.02 0.20 0.93 -0.75 4.62 5.02 2d1uA17 PHE 23 HB2 0.11 0.16 0.22 -0.04 3.15 3.59 2d1uA17 PHE 23 HB3 -0.03 -0.05 -0.13 -0.04 3.06 2.81 2d1uA17 PHE 23 HD2 0.04 0.08 0.06 -0.04 7.28 7.42 2d1uA17 PHE 23 HE2 -0.06 -0.03 -0.10 -0.04 7.38 7.14 2d1uA17 PHE 23 HZ 0.16 -0.02 -0.13 -0.04 7.32 7.28 2d1uA17 THR 24 H 0.15 0.36 0.24 -0.55 8.28 8.48 2d1uA17 THR 24 HA -0.31 0.17 0.92 -0.75 4.39 4.41 2d1uA17 THR 24 HB 0.04 -0.00 0.01 -0.04 4.32 4.32 2d1uA17 THR 24 HG23 -0.05 -0.02 -0.02 -0.04 1.22 1.08 2d1uA17 LEU 25 H -0.20 0.23 0.19 -0.55 8.37 8.04 2d1uA17 LEU 25 HA 0.13 0.24 0.97 -0.75 4.35 4.94 2d1uA17 LEU 25 HB2 -0.20 0.03 -0.20 -0.04 1.64 1.22 2d1uA17 LEU 25 HB3 -0.14 -0.03 0.02 -0.04 1.64 1.44 2d1uA17 LEU 25 HG 0.13 0.06 -0.19 -0.04 1.64 1.60 2d1uA17 LEU 25 HD13 0.39 -0.02 -0.25 -0.04 0.93 1.00 2d1uA17 LEU 25 HD23 0.12 -0.02 -0.17 -0.04 0.89 0.77 2d1uA17 SER 26 H 0.10 0.77 0.23 -0.55 8.46 9.03 2d1uA17 SER 26 HA 0.02 0.15 1.00 -0.75 4.49 4.90 2d1uA17 SER 26 HB2 0.04 -0.02 -0.03 -0.04 3.95 3.91 2d1uA17 SER 26 HB3 0.04 -0.00 0.08 -0.04 3.93 4.00 2d1uA17 VAL 27 H 0.03 0.27 0.10 -0.55 8.24 8.09 2d1uA17 VAL 27 HA 0.05 0.20 0.96 -0.75 4.13 4.58 2d1uA17 VAL 27 HB 0.07 -0.01 -0.10 -0.04 2.12 2.04 2d1uA17 VAL 27 HG13 0.04 0.01 -0.09 -0.04 0.97 0.89 2d1uA17 VAL 27 HG23 0.04 0.01 -0.20 -0.04 0.95 0.76 2d1uA17 ASP 28 H 0.03 0.25 0.12 -0.55 8.40 8.26 2d1uA17 ASP 28 HA 0.01 0.05 0.48 -0.75 4.63 4.42 2d1uA17 ASP 28 HB2 0.02 0.05 0.24 -0.04 2.71 2.98 2d1uA17 ASP 28 HB3 0.01 -0.06 0.13 -0.04 2.70 2.74 2d1uA17 ALA 29 H 0.01 0.32 0.39 -0.55 8.40 8.58 2d1uA17 ALA 29 HA 0.02 0.07 0.45 -0.75 4.34 4.12 2d1uA17 ALA 29 HB3 0.01 0.05 0.10 -0.04 1.41 1.52 2d1uA17 SER 30 H 0.01 0.02 -0.26 -0.55 8.46 7.68 2d1uA17 SER 30 HA 0.01 0.10 0.36 -0.75 4.49 4.19 2d1uA17 SER 30 HB2 0.01 0.02 0.00 -0.04 3.95 3.94 2d1uA17 SER 30 HB3 0.01 0.07 0.05 -0.04 3.93 4.01 2d1uA17 LEU 31 H 0.01 0.05 -0.23 -0.55 8.37 7.66 2d1uA17 LEU 31 HA 0.01 0.19 0.59 -0.75 4.35 4.39 2d1uA17 LEU 31 HB2 0.01 0.02 0.00 -0.04 1.64 1.64 2d1uA17 LEU 31 HB3 0.01 0.05 0.03 -0.04 1.64 1.69 2d1uA17 LEU 31 HG 0.01 -0.05 -0.06 -0.04 1.64 1.50 2d1uA17 LEU 31 HD13 0.01 0.02 0.05 -0.04 0.93 0.97 2d1uA17 LEU 31 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 2d1uA17 THR 32 H 0.01 0.14 -0.11 -0.55 8.28 7.77 2d1uA17 THR 32 HA 0.01 0.05 0.30 -0.75 4.39 4.00 2d1uA17 THR 32 HB 0.02 -0.07 0.06 -0.04 4.32 4.29 2d1uA17 THR 32 HG23 0.02 -0.03 -0.14 -0.04 1.22 1.03 2d1uA17 ARG 33 H 0.01 0.55 -0.26 -0.55 8.46 8.21 2d1uA17 ARG 33 HA 0.01 -0.18 0.39 -0.75 4.34 3.81 2d1uA17 ARG 33 HB2 0.01 -0.10 0.06 -0.04 1.90 1.83 2d1uA17 ARG 33 HB3 0.01 0.08 0.14 -0.04 1.80 1.98 2d1uA17 ARG 33 HG2 0.01 -0.07 0.10 -0.04 1.67 1.66 2d1uA17 ARG 33 HG3 0.01 0.13 -0.01 -0.04 1.67 1.75 2d1uA17 ARG 33 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 2d1uA17 ARG 33 HD3 0.00 -0.03 -0.34 -0.04 3.22 2.81 2d1uA17 GLY 34 H 0.01 0.04 0.22 -0.55 8.43 8.15 2d1uA17 GLY 34 HA2 0.00 -0.05 0.40 -0.51 4.01 3.85 2d1uA17 GLY 34 HA3 0.00 0.26 0.89 -0.51 4.01 4.65 2d1uA17 LYS 35 H 0.01 0.40 -0.02 -0.55 8.42 8.26 2d1uA17 LYS 35 HA 0.00 0.18 0.87 -0.75 4.32 4.62 2d1uA17 LYS 35 HB2 0.01 0.22 0.11 -0.04 1.87 2.17 2d1uA17 LYS 35 HB3 0.01 0.03 0.13 -0.04 1.79 1.92 2d1uA17 LYS 35 HG2 0.00 -0.01 0.02 -0.04 1.46 1.44 2d1uA17 LYS 35 HG3 0.00 -0.03 0.05 -0.04 1.46 1.45 2d1uA17 LYS 35 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.54 2d1uA17 LYS 35 HD3 0.01 -0.09 -0.36 -0.04 1.68 1.20 2d1uA17 LYS 35 HE2 0.01 0.24 -0.04 -0.04 2.99 3.16 2d1uA17 LYS 35 HE3 0.01 -0.10 -0.04 -0.04 2.99 2.82 2d1uA17 GLN 36 H 0.00 0.22 0.16 -0.55 8.47 8.31 2d1uA17 GLN 36 HA 0.01 -0.08 0.89 -0.75 4.36 4.42 2d1uA17 GLN 36 HB2 0.00 -0.21 0.09 -0.04 2.15 1.99 2d1uA17 GLN 36 HB3 0.00 0.11 -0.13 -0.04 2.02 1.96 2d1uA17 GLN 36 HG2 -0.00 0.02 -0.06 -0.04 2.40 2.32 2d1uA17 GLN 36 HG3 -0.00 0.01 -0.17 -0.04 2.39 2.19 2d1uA17 GLN 36 HE21 0.00 -0.04 0.02 -0.04 6.97 6.91 2d1uA17 GLN 36 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.68 2d1uA17 SER 37 H 0.00 0.01 0.10 -0.55 8.46 8.03 2d1uA17 SER 37 HA -0.01 0.18 0.57 -0.75 4.49 4.48 2d1uA17 SER 37 HB2 0.01 0.08 -0.14 -0.04 3.95 3.85 2d1uA17 SER 37 HB3 0.01 -0.18 -0.21 -0.04 3.93 3.51 2d1uA17 ASN 38 H -0.02 0.26 0.14 -0.55 8.53 8.37 2d1uA17 ASN 38 HA -0.02 -0.14 0.60 -0.75 4.76 4.44 2d1uA17 ASN 38 HB2 -0.03 -0.11 0.16 -0.04 2.88 2.86 2d1uA17 ASN 38 HB3 -0.04 0.24 0.26 -0.04 2.79 3.21 2d1uA17 ASN 38 HD21 -0.03 -0.15 0.10 -0.04 7.03 6.91 2d1uA17 ASN 38 HD22 -0.04 -0.03 -0.02 -0.04 7.74 7.61 2d1uA17 GLY 39 H -0.02 -0.04 0.24 -0.55 8.43 8.07 2d1uA17 GLY 39 HA2 0.01 -0.02 0.24 -0.51 4.01 3.73 2d1uA17 GLY 39 HA3 0.00 0.25 0.30 -0.51 4.01 4.05 2d1uA17 LEU 40 H 0.04 0.01 0.23 -0.55 8.37 8.10 2d1uA17 LEU 40 HA -0.01 0.28 0.85 -0.75 4.35 4.72 2d1uA17 LEU 40 HB2 -0.00 0.02 -0.06 -0.04 1.64 1.56 2d1uA17 LEU 40 HB3 0.04 -0.10 -0.04 -0.04 1.64 1.50 2d1uA17 LEU 40 HG 0.11 0.16 -0.02 -0.04 1.64 1.84 2d1uA17 LEU 40 HD13 -0.14 -0.01 -0.05 -0.04 0.93 0.70 2d1uA17 LEU 40 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.82 2d1uA17 HIS 41 H 0.14 0.18 0.04 -0.55 8.41 8.22 2d1uA17 HIS 41 HA 0.04 0.06 0.68 -0.75 4.63 4.65 2d1uA17 HIS 41 HB2 0.02 0.03 -0.34 -0.04 3.26 2.93 2d1uA17 HIS 41 HB3 0.05 -0.02 0.11 -0.04 3.20 3.29 2d1uA17 HIS 41 HD2 0.01 0.04 0.18 -0.04 6.97 7.15 2d1uA17 HIS 41 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 2d1uA17 GLY 42 H -0.03 0.25 0.09 -0.55 8.43 8.20 2d1uA17 GLY 42 HA2 -0.12 -0.01 0.29 -0.51 4.01 3.65 2d1uA17 GLY 42 HA3 0.01 0.25 0.91 -0.51 4.01 4.67 2d1uA17 ASP 43 H -0.38 0.14 0.10 -0.55 8.40 7.71 2d1uA17 ASP 43 HA -0.17 0.29 0.26 -0.75 4.63 4.26 2d1uA17 ASP 43 HB2 -0.17 0.14 -0.11 -0.04 2.71 2.53 2d1uA17 ASP 43 HB3 -0.16 -0.07 -0.06 -0.04 2.70 2.37 2d1uA17 TYR 44 H -0.02 0.60 0.11 -0.55 8.29 8.43 2d1uA17 TYR 44 HA -0.01 0.01 0.64 -0.75 4.56 4.44 2d1uA17 TYR 44 HB2 -0.02 0.05 -0.06 -0.04 3.06 2.99 2d1uA17 TYR 44 HB3 -0.03 -0.17 -0.25 -0.04 2.98 2.50 2d1uA17 TYR 44 HD2 -0.03 -0.03 -0.28 -0.04 7.15 6.77 2d1uA17 TYR 44 HE2 -0.02 0.09 -0.16 -0.04 6.85 6.72 2d1uA17 ASP 45 H 0.08 0.08 0.09 -0.55 8.40 8.11 2d1uA17 ASP 45 HA 0.07 0.25 0.37 -0.75 4.63 4.57 2d1uA17 ASP 45 HB2 0.01 0.08 0.17 -0.04 2.71 2.93 2d1uA17 ASP 45 HB3 -0.03 -0.24 0.09 -0.04 2.70 2.47 2d1uA17 VAL 46 H -0.09 0.18 0.16 -0.55 8.24 7.94 2d1uA17 VAL 46 HA -0.10 0.20 0.39 -0.75 4.13 3.86 2d1uA17 VAL 46 HB -0.26 0.13 0.11 -0.04 2.12 2.05 2d1uA17 VAL 46 HG13 -0.33 -0.00 0.06 -0.04 0.97 0.66 2d1uA17 VAL 46 HG23 -0.94 0.02 -0.13 -0.04 0.95 -0.15 2d1uA17 GLU 47 H -0.25 0.06 -0.10 -0.55 8.60 7.77 2d1uA17 GLU 47 HA -0.47 0.15 0.44 -0.75 4.29 3.66 2d1uA17 GLU 47 HB2 -0.16 -0.08 0.08 -0.04 2.09 1.90 2d1uA17 GLU 47 HB3 -0.19 0.08 -0.04 -0.04 1.99 1.80 2d1uA17 GLU 47 HG2 -0.57 0.07 -0.03 -0.04 2.34 1.78 2d1uA17 GLU 47 HG3 -0.70 -0.04 -0.05 -0.04 2.34 1.50 2d1uA17 SER 48 H -0.07 -0.00 -0.18 -0.55 8.46 7.66 2d1uA17 SER 48 HA -0.05 0.10 0.30 -0.75 4.49 4.08 2d1uA17 SER 48 HB2 0.04 -0.09 0.10 -0.04 3.95 3.96 2d1uA17 SER 48 HB3 0.17 0.03 -0.02 -0.04 3.93 4.07 2d1uA17 GLY 49 H 0.03 0.50 -0.47 -0.55 8.43 7.95 2d1uA17 GLY 49 HA2 -0.13 0.03 0.29 -0.51 4.01 3.69 2d1uA17 GLY 49 HA3 0.07 0.24 0.16 -0.51 4.01 3.97 2d1uA17 LEU 50 H -0.18 0.38 -0.41 -0.55 8.37 7.61 2d1uA17 LEU 50 HA -1.00 0.01 0.33 -0.75 4.35 2.93 2d1uA17 LEU 50 HB2 -0.19 0.00 0.08 -0.04 1.64 1.49 2d1uA17 LEU 50 HB3 -0.28 0.13 0.24 -0.04 1.64 1.69 2d1uA17 LEU 50 HG -0.15 0.01 -0.32 -0.04 1.64 1.14 2d1uA17 LEU 50 HD13 -0.15 -0.03 -0.13 -0.04 0.93 0.58 2d1uA17 LEU 50 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.62 2d1uA17 GLN 51 H -0.19 0.58 -0.17 -0.55 8.47 8.15 2d1uA17 GLN 51 HA -0.11 -0.03 0.35 -0.75 4.36 3.81 2d1uA17 GLN 51 HB2 -0.11 0.13 0.03 -0.04 2.15 2.16 2d1uA17 GLN 51 HB3 -0.07 -0.06 0.05 -0.04 2.02 1.90 2d1uA17 GLN 51 HG2 -0.11 -0.03 0.03 -0.04 2.40 2.25 2d1uA17 GLN 51 HG3 -0.07 -0.02 -0.04 -0.04 2.39 2.22 2d1uA17 GLN 51 HE21 0.02 0.03 0.03 -0.04 6.97 7.01 2d1uA17 GLN 51 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2d1uA17 GLN 52 H -0.22 0.29 -0.64 -0.55 8.47 7.35 2d1uA17 GLN 52 HA -0.19 0.00 0.50 -0.75 4.36 3.92 2d1uA17 GLN 52 HB2 -0.40 0.11 0.15 -0.04 2.15 1.97 2d1uA17 GLN 52 HB3 -0.31 0.02 -0.02 -0.04 2.02 1.67 2d1uA17 GLN 52 HG2 -0.39 -0.05 0.01 -0.04 2.40 1.93 2d1uA17 GLN 52 HG3 -1.05 -0.06 -0.04 -0.04 2.39 1.20 2d1uA17 GLN 52 HE21 -0.16 -0.05 0.04 -0.04 6.97 6.76 2d1uA17 GLN 52 HE22 -0.10 0.00 0.05 -0.04 7.69 7.60 2d1uA17 LEU 53 H -0.23 0.37 -0.25 -0.55 8.37 7.72 2d1uA17 LEU 53 HA -0.09 0.35 0.48 -0.75 4.35 4.33 2d1uA17 LEU 53 HB2 -0.36 0.15 0.18 -0.04 1.64 1.57 2d1uA17 LEU 53 HB3 -0.10 -0.11 -0.14 -0.04 1.64 1.25 2d1uA17 LEU 53 HG 0.03 0.03 -0.08 -0.04 1.64 1.58 2d1uA17 LEU 53 HD13 -0.01 0.03 -0.23 -0.04 0.93 0.68 2d1uA17 LEU 53 HD23 -0.20 -0.00 -0.13 -0.04 0.89 0.51 2d1uA17 LEU 54 H -0.13 0.37 -0.02 -0.55 8.37 8.04 2d1uA17 LEU 54 HA -0.03 0.06 0.45 -0.75 4.35 4.07 2d1uA17 LEU 54 HB2 -0.01 -0.05 0.04 -0.04 1.64 1.58 2d1uA17 LEU 54 HB3 -0.04 0.03 0.02 -0.04 1.64 1.61 2d1uA17 LEU 54 HG -0.01 -0.03 -0.10 -0.04 1.64 1.46 2d1uA17 LEU 54 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.64 2d1uA17 LEU 54 HD23 -0.01 -0.05 -0.10 -0.04 0.89 0.69 2d1uA17 ASP 55 H -0.09 0.13 -0.89 -0.55 8.40 7.01 2d1uA17 ASP 55 HA -0.05 -0.17 0.39 -0.75 4.63 4.05 2d1uA17 ASP 55 HB2 -0.09 0.10 0.19 -0.04 2.71 2.86 2d1uA17 ASP 55 HB3 -0.09 0.33 0.11 -0.04 2.70 3.01 2d1uA17 GLY 56 H -0.02 -0.07 0.26 -0.55 8.43 8.04 2d1uA17 GLY 56 HA2 -0.02 0.00 0.33 -0.51 4.01 3.81 2d1uA17 GLY 56 HA3 -0.02 0.16 0.64 -0.51 4.01 4.29 2d1uA17 SER 57 H -0.01 0.06 0.24 -0.55 8.46 8.19 2d1uA17 SER 57 HA -0.00 0.24 1.00 -0.75 4.49 4.97 2d1uA17 SER 57 HB2 0.00 0.05 -0.06 -0.04 3.95 3.90 2d1uA17 SER 57 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 2d1uA17 GLY 58 H -0.01 -0.01 0.12 -0.55 8.43 7.99 2d1uA17 GLY 58 HA2 -0.00 -0.03 0.40 -0.51 4.01 3.86 2d1uA17 GLY 58 HA3 0.00 0.25 0.83 -0.51 4.01 4.58 2d1uA17 LEU 59 H 0.01 0.12 0.18 -0.55 8.37 8.13 2d1uA17 LEU 59 HA 0.02 0.18 0.93 -0.75 4.35 4.72 2d1uA17 LEU 59 HB2 0.02 -0.09 -0.02 -0.04 1.64 1.51 2d1uA17 LEU 59 HB3 0.03 0.10 0.18 -0.04 1.64 1.91 2d1uA17 LEU 59 HG 0.02 0.12 -0.05 -0.04 1.64 1.69 2d1uA17 LEU 59 HD13 0.01 -0.04 -0.20 -0.04 0.93 0.67 2d1uA17 LEU 59 HD23 0.03 -0.05 -0.35 -0.04 0.89 0.47 2d1uA17 GLN 60 H 0.04 0.52 0.27 -0.55 8.47 8.75 2d1uA17 GLN 60 HA 0.05 0.17 0.94 -0.75 4.36 4.76 2d1uA17 GLN 60 HB2 0.04 0.01 0.02 -0.04 2.15 2.18 2d1uA17 GLN 60 HB3 0.03 0.02 -0.04 -0.04 2.02 1.99 2d1uA17 GLN 60 HG2 0.04 -0.10 0.06 -0.04 2.40 2.36 2d1uA17 GLN 60 HG3 0.04 0.00 -0.21 -0.04 2.39 2.18 2d1uA17 GLN 60 HE21 0.03 0.09 -0.79 -0.04 6.97 6.25 2d1uA17 GLN 60 HE22 0.02 0.35 -0.36 -0.04 7.69 7.65 2d1uA17 VAL 61 H 0.11 0.21 0.15 -0.55 8.24 8.15 2d1uA17 VAL 61 HA 0.17 0.45 1.07 -0.75 4.13 5.06 2d1uA17 VAL 61 HB 0.29 -0.03 0.04 -0.04 2.12 2.38 2d1uA17 VAL 61 HG13 0.41 -0.02 -0.17 -0.04 0.97 1.15 2d1uA17 VAL 61 HG23 0.09 0.01 -0.38 -0.04 0.95 0.63 2d1uA17 LYS 62 H 0.13 0.46 0.26 -0.55 8.42 8.72 2d1uA17 LYS 62 HA -0.11 0.17 0.89 -0.75 4.32 4.51 2d1uA17 LYS 62 HB2 -0.10 0.12 0.03 -0.04 1.87 1.88 2d1uA17 LYS 62 HB3 -0.02 -0.00 -0.07 -0.04 1.79 1.66 2d1uA17 LYS 62 HG2 0.01 -0.02 0.10 -0.04 1.46 1.50 2d1uA17 LYS 62 HG3 -0.02 0.03 -0.06 -0.04 1.46 1.37 2d1uA17 LYS 62 HD2 0.04 -0.10 -0.38 -0.04 1.69 1.21 2d1uA17 LYS 62 HD3 0.03 0.03 -0.16 -0.04 1.68 1.54 2d1uA17 LYS 62 HE2 0.01 -0.00 -0.10 -0.04 2.99 2.86 2d1uA17 LYS 62 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.89 2d1uA17 PRO 63 HA -0.71 0.16 0.43 -0.51 4.44 3.81 2d1uA17 PRO 63 HB2 -0.48 0.05 -0.09 -0.04 2.28 1.72 2d1uA17 PRO 63 HB3 -1.44 -0.03 -0.03 -0.04 2.02 0.48 2d1uA17 PRO 63 HG2 -0.38 0.06 0.02 -0.04 2.03 1.70 2d1uA17 PRO 63 HG3 -0.66 0.02 0.03 -0.04 2.03 1.38 2d1uA17 PRO 63 HD2 -0.35 0.11 0.24 -0.04 3.68 3.63 2d1uA17 PRO 63 HD3 -1.08 0.13 0.14 -0.04 3.65 2.80 2d1uA17 LEU 64 H -0.20 0.35 0.24 -0.55 8.37 8.22 2d1uA17 LEU 64 HA -0.09 0.22 0.95 -0.75 4.35 4.67 2d1uA17 LEU 64 HB2 -0.03 -0.17 0.10 -0.04 1.64 1.50 2d1uA17 LEU 64 HB3 -0.03 -0.00 0.03 -0.04 1.64 1.59 2d1uA17 LEU 64 HG -0.03 0.23 -0.14 -0.04 1.64 1.66 2d1uA17 LEU 64 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.75 2d1uA17 LEU 64 HD23 -0.03 0.05 -0.24 -0.04 0.89 0.63 2d1uA17 GLY 65 H -0.04 0.05 0.08 -0.55 8.43 7.97 2d1uA17 GLY 65 HA2 -0.04 0.29 0.89 -0.51 4.01 4.65 2d1uA17 GLY 65 HA3 -0.02 -0.02 0.38 -0.51 4.01 3.85 2d1uA17 ASN 66 H 0.01 0.18 0.11 -0.55 8.53 8.29 2d1uA17 ASN 66 HA 0.03 0.12 0.54 -0.75 4.76 4.70 2d1uA17 ASN 66 HB2 0.02 -0.02 0.19 -0.04 2.88 3.03 2d1uA17 ASN 66 HB3 0.04 0.04 0.18 -0.04 2.79 3.01 2d1uA17 ASN 66 HD21 0.05 0.02 -0.07 -0.04 7.03 6.99 2d1uA17 ASN 66 HD22 0.03 0.02 0.00 -0.04 7.74 7.75 2d1uA17 ASN 67 H 0.05 0.36 0.30 -0.55 8.53 8.69 2d1uA17 ASN 67 HA 0.24 0.04 0.29 -0.75 4.76 4.58 2d1uA17 ASN 67 HB2 0.16 -0.02 -0.13 -0.04 2.88 2.85 2d1uA17 ASN 67 HB3 0.28 -0.02 0.22 -0.04 2.79 3.23 2d1uA17 ASN 67 HD21 0.16 -0.01 0.01 -0.04 7.03 7.15 2d1uA17 ASN 67 HD22 0.14 0.01 0.02 -0.04 7.74 7.87 2d1uA17 SER 68 H 0.05 -0.04 -0.87 -0.55 8.46 7.06 2d1uA17 SER 68 HA 0.27 0.42 0.78 -0.75 4.49 5.21 2d1uA17 SER 68 HB2 0.05 -0.00 -0.05 -0.04 3.95 3.90 2d1uA17 SER 68 HB3 0.07 0.08 -0.08 -0.04 3.93 3.96 2d1uA17 TRP 69 H 0.63 0.67 0.34 -0.55 7.97 9.06 2d1uA17 TRP 69 HA 0.09 0.22 0.76 -0.75 4.62 4.94 2d1uA17 TRP 69 HB2 0.41 0.02 -0.02 -0.04 3.23 3.60 2d1uA17 TRP 69 HB3 0.14 0.00 -0.14 -0.04 3.23 3.19 2d1uA17 TRP 69 HD1 0.39 0.31 -0.32 -0.04 7.22 7.55 2d1uA17 TRP 69 HE1 0.01 -0.02 -0.12 -0.04 10.20 10.02 2d1uA17 TRP 69 HE3 0.03 -0.01 -0.33 -0.04 7.59 7.24 2d1uA17 TRP 69 HZ2 -0.06 -0.01 -0.05 -0.04 7.44 7.28 2d1uA17 TRP 69 HZ3 -0.02 0.09 -0.07 -0.04 7.13 7.09 2d1uA17 TRP 69 HH2 -0.04 -0.01 -0.03 -0.04 7.19 7.07 2d1uA17 THR 70 H 0.22 0.44 0.22 -0.55 8.28 8.61 2d1uA17 THR 70 HA 0.15 0.10 0.86 -0.75 4.39 4.75 2d1uA17 THR 70 HB 0.07 -0.07 -0.09 -0.04 4.32 4.19 2d1uA17 THR 70 HG23 0.04 0.06 -0.06 -0.04 1.22 1.22 2d1uA17 LEU 71 H 0.10 0.14 0.17 -0.55 8.37 8.23 2d1uA17 LEU 71 HA 0.10 0.37 0.99 -0.75 4.35 5.06 2d1uA17 LEU 71 HB2 0.08 -0.09 0.06 -0.04 1.64 1.65 2d1uA17 LEU 71 HB3 0.06 0.03 -0.08 -0.04 1.64 1.60 2d1uA17 LEU 71 HG 0.07 -0.02 -0.12 -0.04 1.64 1.54 2d1uA17 LEU 71 HD13 0.06 0.08 -0.15 -0.04 0.93 0.88 2d1uA17 LEU 71 HD23 0.14 0.00 -0.32 -0.04 0.89 0.67 2d1uA17 GLU 72 H 0.05 0.48 0.34 -0.55 8.60 8.93 2d1uA17 GLU 72 HA 0.03 0.13 0.77 -0.75 4.29 4.47 2d1uA17 GLU 72 HB2 0.04 -0.01 -0.06 -0.04 2.09 2.01 2d1uA17 GLU 72 HB3 0.02 0.10 0.00 -0.04 1.99 2.07 2d1uA17 GLU 72 HG2 0.02 -0.02 0.05 -0.04 2.34 2.36 2d1uA17 GLU 72 HG3 0.04 0.14 -0.36 -0.04 2.34 2.11 2d1uA17 PRO 73 HA 0.02 0.06 0.52 -0.51 4.44 4.53 2d1uA17 PRO 73 HB2 0.01 0.08 0.01 -0.04 2.28 2.33 2d1uA17 PRO 73 HB3 0.01 0.01 0.10 -0.04 2.02 2.11 2d1uA17 PRO 73 HG2 0.01 0.04 0.15 -0.04 2.03 2.19 2d1uA17 PRO 73 HG3 0.01 0.02 0.10 -0.04 2.03 2.13 2d1uA17 PRO 73 HD2 0.02 0.10 0.24 -0.04 3.68 4.00 2d1uA17 PRO 73 HD3 0.02 0.11 0.19 -0.04 3.65 3.93 2d1uA17 ALA 74 H 0.01 0.23 0.34 -0.55 8.40 8.44 2d1uA17 ALA 74 HA 0.01 0.16 0.91 -0.75 4.34 4.67 2d1uA17 ALA 74 HB3 0.02 -0.02 -0.02 -0.04 1.41 1.35 2d1uA17 PRO 75 HA 0.01 0.03 0.43 -0.51 4.44 4.40 2d1uA17 PRO 75 HB2 0.01 0.15 0.04 -0.04 2.28 2.43 2d1uA17 PRO 75 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 2d1uA17 PRO 75 HG2 0.01 0.04 -0.02 -0.04 2.03 2.02 2d1uA17 PRO 75 HG3 0.01 0.01 0.05 -0.04 2.03 2.05 2d1uA17 PRO 75 HD2 0.01 0.06 0.18 -0.04 3.68 3.88 2d1uA17 PRO 75 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 2d1uA17 ALA 76 H 0.01 0.03 0.17 -0.55 8.40 8.06 2d1uA17 ALA 76 HA 0.00 0.19 0.64 -0.75 4.34 4.42 2d1uA17 ALA 76 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 2d1uA17 PRO 77 HA 0.00 0.09 0.39 -0.51 4.44 4.41 2d1uA17 PRO 77 HB2 0.00 -0.15 -0.04 -0.04 2.28 2.04 2d1uA17 PRO 77 HB3 0.00 0.07 0.08 -0.04 2.02 2.13 2d1uA17 PRO 77 HG2 0.00 0.00 -0.01 -0.04 2.03 1.99 2d1uA17 PRO 77 HG3 0.00 0.06 0.04 -0.04 2.03 2.10 2d1uA17 PRO 77 HD2 0.00 0.09 0.22 -0.04 3.68 3.95 2d1uA17 PRO 77 HD3 0.00 0.21 0.20 -0.04 3.65 4.03 2d1uA17 LYS 78 H 0.00 0.13 0.11 -0.55 8.42 8.11 2d1uA17 LYS 78 HA 0.00 0.22 0.79 -0.75 4.32 4.58 2d1uA17 LYS 78 HB2 0.00 -0.01 0.19 -0.04 1.87 2.01 2d1uA17 LYS 78 HB3 0.00 0.09 -0.08 -0.04 1.79 1.76 2d1uA17 LYS 78 HG2 0.00 0.03 -0.02 -0.04 1.46 1.43 2d1uA17 LYS 78 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.37 2d1uA17 LYS 78 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 2d1uA17 LYS 78 HD3 0.00 0.00 -0.04 -0.04 1.68 1.61 2d1uA17 LYS 78 HE2 0.00 0.01 0.04 -0.04 2.99 3.00 2d1uA17 LYS 78 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 2d1uA17 GLU 79 H 0.00 0.06 -0.13 -0.55 8.60 7.99 2d1uA17 GLU 79 HA 0.00 0.08 0.42 -0.75 4.29 4.04 2d1uA17 GLU 79 HB2 0.00 0.24 -0.05 -0.04 2.09 2.24 2d1uA17 GLU 79 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 2d1uA17 GLU 79 HG2 0.00 0.02 -0.03 -0.04 2.34 2.29 2d1uA17 GLU 79 HG3 0.00 0.00 -0.00 -0.04 2.34 2.30 2d1uA17 ASP 80 H 0.00 0.23 0.06 -0.55 8.40 8.15 2d1uA17 ASP 80 HA 0.00 0.17 0.97 -0.75 4.63 5.02 2d1uA17 ASP 80 HB2 0.00 -0.03 0.02 -0.04 2.71 2.67 2d1uA17 ASP 80 HB3 0.00 0.09 -0.10 -0.04 2.70 2.66 2d1uA17 ALA 81 H 0.00 0.15 0.12 -0.55 8.40 8.13 2d1uA17 ALA 81 HA 0.01 0.10 0.65 -0.75 4.34 4.34 2d1uA17 ALA 81 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2d1uA17 LEU 82 H 0.01 0.20 0.20 -0.55 8.37 8.24 2d1uA17 LEU 82 HA 0.02 0.15 0.94 -0.75 4.35 4.70 2d1uA17 LEU 82 HB2 0.01 0.02 -0.11 -0.04 1.64 1.52 2d1uA17 LEU 82 HB3 0.02 0.01 0.02 -0.04 1.64 1.64 2d1uA17 LEU 82 HG 0.02 0.11 0.06 -0.04 1.64 1.79 2d1uA17 LEU 82 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 2d1uA17 LEU 82 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2d1uA17 THR 83 H 0.03 0.12 0.14 -0.55 8.28 8.02 2d1uA17 THR 83 HA 0.04 0.13 0.61 -0.75 4.39 4.42 2d1uA17 THR 83 HB 0.03 0.03 0.04 -0.04 4.32 4.38 2d1uA17 THR 83 HG23 0.05 0.00 0.01 -0.04 1.22 1.24 2d1uA17 VAL 84 H 0.10 0.16 0.07 -0.55 8.24 8.02 2d1uA17 VAL 84 HA 0.07 0.17 0.95 -0.75 4.13 4.56 2d1uA17 VAL 84 HB 0.13 -0.02 0.21 -0.04 2.12 2.39 2d1uA17 VAL 84 HG13 0.06 0.03 -0.00 -0.04 0.97 1.01 2d1uA17 VAL 84 HG23 0.05 0.01 -0.18 -0.04 0.95 0.79 2d1uA17 VAL 85 H 0.09 0.13 -0.04 -0.55 8.24 7.86 2d1uA17 VAL 85 HA 0.35 0.08 0.37 -0.75 4.13 4.17 2d1uA17 VAL 85 HB 0.04 -0.09 0.16 -0.04 2.12 2.19 2d1uA17 VAL 85 HG13 0.11 0.01 -0.00 -0.04 0.97 1.04 2d1uA17 VAL 85 HG23 -0.00 -0.00 -0.07 -0.04 0.95 0.83 2d1uA17 GLY 86 H -0.30 0.06 0.15 -0.55 8.43 7.78 2d1uA17 GLY 86 HA2 -0.31 -0.03 0.31 -0.51 4.01 3.47 2d1uA17 GLY 86 HA3 -0.28 0.25 0.88 -0.51 4.01 4.35 2d1uA17 ASP 87 H -0.34 0.09 0.15 -0.55 8.40 7.75 2d1uA17 ASP 87 HA -0.73 -0.01 0.49 -0.75 4.63 3.62 2d1uA17 ASP 87 HB2 -0.22 -0.04 0.16 -0.04 2.71 2.57 2d1uA17 ASP 87 HB3 -0.17 0.05 0.07 -0.04 2.70 2.62 2d1uA17 TRP 88 H -0.43 0.02 0.18 -0.55 7.97 7.19 2d1uA17 TRP 88 HA 0.00 0.28 0.75 -0.75 4.62 4.89 2d1uA17 TRP 88 HB2 0.00 -0.04 0.03 -0.04 3.23 3.18 2d1uA17 TRP 88 HB3 0.00 -0.01 0.14 -0.04 3.23 3.32 2d1uA17 TRP 88 HD1 0.00 -0.04 0.03 -0.04 7.22 7.17 2d1uA17 TRP 88 HE1 0.00 -0.03 0.01 -0.04 10.20 10.15 2d1uA17 TRP 88 HE3 0.00 0.01 -0.13 -0.04 7.59 7.42 2d1uA17 TRP 88 HZ2 0.00 -0.07 0.02 -0.04 7.44 7.34 2d1uA17 TRP 88 HZ3 0.00 0.26 -0.04 -0.04 7.13 7.31 2d1uA17 TRP 88 HH2 0.00 -0.13 -0.01 -0.04 7.19 7.01 2d1uA17 LEU 89 H 0.27 0.15 0.08 -0.55 8.37 8.33 2d1uA17 LEU 89 HA 0.09 0.18 0.64 -0.75 4.35 4.49 2d1uA17 LEU 89 HB2 0.09 -0.04 0.18 -0.04 1.64 1.83 2d1uA17 LEU 89 HB3 0.06 0.05 0.25 -0.04 1.64 1.96 2d1uA17 LEU 89 HG 0.06 -0.01 0.05 -0.04 1.64 1.70 2d1uA17 LEU 89 HD13 0.05 0.02 -0.00 -0.04 0.93 0.96 2d1uA17 LEU 89 HD23 0.11 0.00 -0.05 -0.04 0.89 0.91 2d1uA17 GLY 90 H 0.12 0.29 -0.59 -0.55 8.43 7.71 2d1uA17 GLY 90 HA2 0.09 0.04 0.29 -0.51 4.01 3.92 2d1uA17 GLY 90 HA3 0.08 -0.00 0.26 -0.51 4.01 3.84 2d1uA17 ASP 91 H 0.04 0.16 0.12 -0.55 8.40 8.18 2d1uA17 ASP 91 HA 0.02 0.16 0.79 -0.75 4.63 4.85 2d1uA17 ASP 91 HB2 0.02 -0.02 -0.04 -0.04 2.71 2.63 2d1uA17 ASP 91 HB3 0.02 0.13 -0.07 -0.04 2.70 2.74 2d1uA17 ALA 92 H 0.02 0.25 0.07 -0.55 8.40 8.20 2d1uA17 ALA 92 HA 0.01 0.14 0.91 -0.75 4.34 4.65 2d1uA17 ALA 92 HB3 0.01 0.00 -0.02 -0.04 1.41 1.36 2d1uA17 ARG 93 H 0.01 0.20 0.15 -0.55 8.46 8.27 2d1uA17 ARG 93 HA 0.01 0.21 0.90 -0.75 4.34 4.71 2d1uA17 ARG 93 HB2 0.01 0.03 0.08 -0.04 1.90 1.97 2d1uA17 ARG 93 HB3 0.01 0.03 -0.09 -0.04 1.80 1.70 2d1uA17 ARG 93 HG2 0.01 -0.01 -0.09 -0.04 1.67 1.54 2d1uA17 ARG 93 HG3 0.01 -0.01 -0.09 -0.04 1.67 1.54 2d1uA17 ARG 93 HD2 0.01 -0.02 -0.14 -0.04 3.22 3.03 2d1uA17 ARG 93 HD3 0.01 0.03 -0.08 -0.04 3.22 3.14 2d1uA17 GLU 94 H 0.01 0.23 0.17 -0.55 8.60 8.47 2d1uA17 GLU 94 HA 0.01 0.14 0.85 -0.75 4.29 4.53 2d1uA17 GLU 94 HB2 0.01 -0.01 -0.18 -0.04 2.09 1.87 2d1uA17 GLU 94 HB3 0.01 0.06 -0.01 -0.04 1.99 2.01 2d1uA17 GLU 94 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 2d1uA17 GLU 94 HG3 0.01 -0.07 0.12 -0.04 2.34 2.36 2d1uA17 ASN 95 H 0.01 0.10 0.14 -0.55 8.53 8.23 2d1uA17 ASN 95 HA 0.01 0.03 0.43 -0.75 4.76 4.48 2d1uA17 ASN 95 HB2 0.01 0.09 0.10 -0.04 2.88 3.04 2d1uA17 ASN 95 HB3 0.01 -0.01 0.13 -0.04 2.79 2.88 2d1uA17 ASN 95 HD21 0.01 0.16 -0.14 -0.04 7.03 7.03 2d1uA17 ASN 95 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 2d1uA17 ASP 96 H 0.01 0.06 0.18 -0.55 8.40 8.10 2d1uA17 ASP 96 HA 0.01 0.19 0.66 -0.75 4.63 4.73 2d1uA17 ASP 96 HB2 0.01 0.03 0.09 -0.04 2.71 2.80 2d1uA17 ASP 96 HB3 0.02 -0.03 -0.01 -0.04 2.70 2.64 2d1uA17 LEU 97 H 0.02 0.17 0.07 -0.55 8.37 8.09 2d1uA17 LEU 97 HA 0.04 0.18 0.87 -0.75 4.35 4.67 2d1uA17 LEU 97 HB2 0.02 0.01 0.02 -0.04 1.64 1.66 2d1uA17 LEU 97 HB3 0.04 -0.01 0.18 -0.04 1.64 1.80 2d1uA17 LEU 97 HG 0.07 0.07 -0.16 -0.04 1.64 1.58 2d1uA17 LEU 97 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 2d1uA17 LEU 97 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 2d1uA17 GLU 98 H 0.04 0.21 -0.00 -0.55 8.60 8.30 2d1uA17 GLU 98 HA 0.05 0.00 0.38 -0.75 4.29 3.97 2d1uA17 GLU 98 HB2 0.01 0.00 0.05 -0.04 2.09 2.12 2d1uA17 GLU 98 HB3 0.02 0.01 0.12 -0.04 1.99 2.10 2d1uA17 GLU 98 HG2 -0.02 -0.03 -0.26 -0.04 2.34 1.98 2d1uA17 GLU 98 HG3 0.01 0.02 -0.13 -0.04 2.34 2.20 2d1uA17 HIS 99 H 0.13 0.13 0.19 -0.55 8.41 8.31 2d1uA17 HIS 99 HA 0.07 0.15 0.90 -0.75 4.63 5.00 2d1uA17 HIS 99 HB2 0.05 0.06 0.06 -0.04 3.26 3.38 2d1uA17 HIS 99 HB3 0.03 -0.06 0.21 -0.04 3.20 3.34 2d1uA17 HIS 99 HD2 0.04 -0.07 -0.03 -0.04 6.97 6.87 2d1uA17 HIS 99 HE1 0.14 0.09 0.04 -0.04 7.75 7.98 2d1uA17 HIS 100 H -0.21 0.18 0.09 -0.55 8.41 7.92 2d1uA17 HIS 100 HA -0.27 0.08 0.57 -0.75 4.63 4.26 2d1uA17 HIS 100 HB2 -0.28 -0.00 0.04 -0.04 3.26 2.98 2d1uA17 HIS 100 HB3 -0.98 0.13 -0.03 -0.04 3.20 2.27 2d1uA17 HIS 100 HD2 -0.10 0.04 0.06 -0.04 6.97 6.93 2d1uA17 HIS 100 HE1 0.01 0.00 0.00 -0.04 7.75 7.72 2d1uA17 HIS 101 H -0.69 0.07 0.12 -0.55 8.41 7.37 2d1uA17 HIS 101 HA -0.27 0.11 0.50 -0.75 4.63 4.22 2d1uA17 HIS 101 HB2 -0.28 0.02 0.12 -0.04 3.26 3.08 2d1uA17 HIS 101 HB3 -0.28 0.03 -0.01 -0.04 3.20 2.90 2d1uA17 HIS 101 HD2 -0.06 0.06 0.07 -0.04 6.97 7.00 2d1uA17 HIS 101 HE1 -0.05 0.02 0.01 -0.04 7.75 7.69 2d1uA17 HIS 102 H -0.48 0.12 0.12 -0.55 8.41 7.62 2d1uA17 HIS 102 HA -0.19 -0.00 0.32 -0.75 4.63 4.00 2d1uA17 HIS 102 HB2 -0.25 -0.04 -0.09 -0.04 3.26 2.84 2d1uA17 HIS 102 HB3 -0.07 0.18 0.08 -0.04 3.20 3.35 2d1uA17 HIS 102 HD2 -0.04 0.02 0.05 -0.04 6.97 6.95 2d1uA17 HIS 102 HE1 -0.17 0.00 0.01 -0.04 7.75 7.55 2d1uA17 HIS 103 H 0.12 0.09 -0.26 -0.55 8.41 7.83 2d1uA17 HIS 103 HA 0.01 0.19 0.85 -0.75 4.63 4.93 2d1uA17 HIS 103 HB2 0.04 0.17 -0.00 -0.04 3.26 3.42 2d1uA17 HIS 103 HB3 0.17 -0.01 0.14 -0.04 3.20 3.46 2d1uA17 HIS 103 HD2 -0.01 0.26 -0.44 -0.04 6.97 6.74 2d1uA17 HIS 103 HE1 0.09 -0.01 0.01 -0.04 7.75 7.79 2d1uA17 HIS 104 H 0.20 0.18 -0.28 -0.55 8.41 7.97 2d1uA17 HIS 104 HA 0.04 0.11 0.23 -0.75 4.63 4.26 2d1uA17 HIS 104 HB2 -0.00 0.03 0.04 -0.04 3.26 3.29 2d1uA17 HIS 104 HB3 -0.02 -0.02 0.00 -0.04 3.20 3.12 2d1uA17 HIS 104 HD2 -0.15 -0.01 -0.02 -0.04 6.97 6.75 2d1uA17 HIS 104 HE1 -0.03 0.00 -0.00 -0.04 7.75 7.67