============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 3 1.040 -34.682 5.451 8.863 -99.200 -91.000 TRP6 3 1.020 -35.464 7.637 9.323 -99.200 -91.000 TYR 12 0.840 -16.324 10.860 5.304 -99.200 -91.000 TYR 19 0.840 -6.628 10.342 7.851 -99.200 -91.000 HIS 43 0.900 -13.699 6.784 16.159 -99.200 -91.000 PHE 47 1.000 -2.574 2.080 14.426 -99.200 -91.000 HIS 55 0.900 -11.212 -4.903 12.361 -99.200 -91.000 TYR 72 0.840 -27.938 -6.323 19.065 -99.200 -91.000 TYR 78 0.840 -26.871 2.725 7.781 -99.200 -91.000 TYR 94 0.840 -24.800 -8.989 19.379 -99.200 -91.000 PHE 107 1.000 -10.882 -6.076 4.094 -99.200 -91.000 TYR 114 0.840 -20.695 -17.209 6.444 -99.200 -91.000 HIS 120 0.900 -27.382 -11.381 8.500 -99.200 -91.000 PHE 137 1.000 -4.507 3.813 8.216 -99.200 -91.000 TRP 145 1.040 -5.187 -2.140 4.724 -99.200 -91.000 TRP6 145 1.020 -7.331 -2.199 5.737 -99.200 -91.000 PHE 146 1.000 -0.223 -4.735 3.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uaqA1 SER 8 HA 0.08 -0.06 0.15 -0.75 4.49 3.90 1uaqA1 SER 8 HB2 0.02 -0.03 0.03 -0.04 3.95 3.93 1uaqA1 SER 8 HB3 0.02 0.05 0.02 -0.04 3.93 3.98 1uaqA1 LYS 9 H -0.15 0.33 0.09 -0.55 8.42 8.14 1uaqA1 LYS 9 HA -0.22 0.07 0.43 -0.75 4.32 3.84 1uaqA1 LYS 9 HB2 -0.35 0.02 0.11 -0.04 1.87 1.61 1uaqA1 LYS 9 HB3 -0.54 0.08 0.13 -0.04 1.79 1.41 1uaqA1 LYS 9 HG2 -2.05 0.01 -0.32 -0.04 1.46 -0.95 1uaqA1 LYS 9 HG3 -0.73 -0.05 0.04 -0.04 1.46 0.69 1uaqA1 LYS 9 HD2 -0.41 -0.01 0.02 -0.04 1.69 1.25 1uaqA1 LYS 9 HD3 -0.72 0.09 -0.02 -0.04 1.68 0.99 1uaqA1 LYS 9 HE2 -0.30 0.02 -0.01 -0.04 2.99 2.66 1uaqA1 LYS 9 HE3 -1.05 0.02 -0.05 -0.04 2.99 1.86 1uaqA1 TRP 10 H 0.01 0.17 -0.31 -0.55 7.97 7.30 1uaqA1 TRP 10 HA -0.00 0.22 0.87 -0.75 4.62 4.96 1uaqA1 TRP 10 HB2 0.11 0.03 -0.08 -0.04 3.23 3.25 1uaqA1 TRP 10 HB3 0.00 -0.03 0.08 -0.04 3.23 3.25 1uaqA1 TRP 10 HD1 0.06 0.01 -0.05 -0.04 7.22 7.21 1uaqA1 TRP 10 HE1 0.03 0.35 -0.25 -0.04 10.20 10.29 1uaqA1 TRP 10 HE3 -0.01 -0.09 0.01 -0.04 7.59 7.46 1uaqA1 TRP 10 HZ2 0.01 0.11 -0.19 -0.04 7.44 7.33 1uaqA1 TRP 10 HZ3 -0.00 -0.03 -0.02 -0.04 7.13 7.03 1uaqA1 TRP 10 HH2 0.00 -0.00 -0.07 -0.04 7.19 7.08 1uaqA1 ASP 11 H 0.13 0.50 -0.37 -0.55 8.40 8.11 1uaqA1 ASP 11 HA 0.27 0.01 0.25 -0.75 4.63 4.41 1uaqA1 ASP 11 HB2 0.10 0.18 0.05 -0.04 2.71 3.00 1uaqA1 ASP 11 HB3 0.19 -0.05 -0.04 -0.04 2.70 2.76 1uaqA1 GLN 12 H 0.03 0.24 -0.25 -0.55 8.47 7.94 1uaqA1 GLN 12 HA 0.01 0.08 0.53 -0.75 4.36 4.22 1uaqA1 GLN 12 HB2 0.01 0.05 0.04 -0.04 2.15 2.21 1uaqA1 GLN 12 HB3 0.00 0.02 -0.03 -0.04 2.02 1.97 1uaqA1 GLN 12 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.34 1uaqA1 GLN 12 HG3 0.00 0.03 -0.01 -0.04 2.39 2.37 1uaqA1 GLN 12 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 1uaqA1 GLN 12 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.62 1uaqA1 LYS 13 H 0.05 0.16 -0.23 -0.55 8.42 7.84 1uaqA1 LYS 13 HA 0.00 0.05 0.34 -0.75 4.32 3.96 1uaqA1 LYS 13 HB2 0.16 0.01 0.10 -0.04 1.87 2.10 1uaqA1 LYS 13 HB3 0.13 0.15 0.16 -0.04 1.79 2.19 1uaqA1 LYS 13 HG2 -0.04 -0.05 -0.27 -0.04 1.46 1.06 1uaqA1 LYS 13 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 1uaqA1 LYS 13 HD2 0.16 -0.00 0.02 -0.04 1.69 1.82 1uaqA1 LYS 13 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 1uaqA1 LYS 13 HE2 -0.08 -0.06 -0.03 -0.04 2.99 2.78 1uaqA1 LYS 13 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.86 1uaqA1 GLY 14 H -0.32 0.70 -0.05 -0.55 8.43 8.21 1uaqA1 GLY 14 HA2 -0.43 0.05 0.35 -0.51 4.01 3.47 1uaqA1 GLY 14 HA3 -1.86 0.08 0.21 -0.51 4.01 1.92 1uaqA1 MET 15 H -0.22 0.56 -0.25 -0.55 8.47 8.02 1uaqA1 MET 15 HA 0.07 -0.01 0.39 -0.75 4.52 4.22 1uaqA1 MET 15 HB2 0.11 0.09 0.05 -0.04 2.15 2.36 1uaqA1 MET 15 HB3 0.03 0.10 0.03 -0.04 2.03 2.14 1uaqA1 MET 15 HG2 0.07 -0.00 -0.02 -0.04 2.63 2.63 1uaqA1 MET 15 HG3 0.06 -0.05 -0.04 -0.04 2.56 2.49 1uaqA1 MET 15 HE3 0.22 0.06 -0.26 -0.04 2.10 2.08 1uaqA1 ASP 16 H -0.04 0.52 -0.34 -0.55 8.40 7.98 1uaqA1 ASP 16 HA 0.07 -0.01 0.49 -0.75 4.63 4.43 1uaqA1 ASP 16 HB2 -0.01 0.20 0.20 -0.04 2.71 3.06 1uaqA1 ASP 16 HB3 0.02 -0.03 -0.08 -0.04 2.70 2.57 1uaqA1 ILE 17 H -0.04 0.52 -0.16 -0.55 8.25 8.03 1uaqA1 ILE 17 HA 0.00 0.05 0.44 -0.75 4.18 3.92 1uaqA1 ILE 17 HB -0.05 0.09 0.14 -0.04 1.89 2.03 1uaqA1 ILE 17 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.42 1uaqA1 ILE 17 HG13 -0.02 0.06 0.03 -0.04 1.21 1.23 1uaqA1 ILE 17 HG23 0.00 0.00 -0.13 -0.04 0.93 0.77 1uaqA1 ILE 17 HD13 -0.05 -0.00 -0.06 -0.04 0.88 0.73 1uaqA1 ALA 18 H 0.02 0.60 -0.18 -0.55 8.40 8.29 1uaqA1 ALA 18 HA 0.06 0.05 0.16 -0.75 4.34 3.85 1uaqA1 ALA 18 HB3 0.12 0.03 -0.14 -0.04 1.41 1.39 1uaqA1 TYR 19 H 0.14 0.59 -0.36 -0.55 8.29 8.11 1uaqA1 TYR 19 HA -0.01 -0.05 0.40 -0.75 4.56 4.15 1uaqA1 TYR 19 HB2 -0.01 -0.04 0.09 -0.04 3.06 3.07 1uaqA1 TYR 19 HB3 -0.01 0.17 0.12 -0.04 2.98 3.22 1uaqA1 TYR 19 HD2 -0.03 0.02 -0.10 -0.04 7.15 7.00 1uaqA1 TYR 19 HE2 -0.05 0.08 -0.10 -0.04 6.85 6.74 1uaqA1 GLU 20 H 0.02 0.54 -0.21 -0.55 8.60 8.40 1uaqA1 GLU 20 HA -0.19 0.01 0.44 -0.75 4.29 3.79 1uaqA1 GLU 20 HB2 -0.01 0.13 0.22 -0.04 2.09 2.39 1uaqA1 GLU 20 HB3 -0.04 -0.03 -0.05 -0.04 1.99 1.83 1uaqA1 GLU 20 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 1uaqA1 GLU 20 HG3 0.04 -0.00 0.05 -0.04 2.34 2.39 1uaqA1 GLU 21 H -0.05 0.54 -0.26 -0.55 8.60 8.28 1uaqA1 GLU 21 HA -0.10 0.06 0.46 -0.75 4.29 3.96 1uaqA1 GLU 21 HB2 0.03 0.00 0.22 -0.04 2.09 2.31 1uaqA1 GLU 21 HB3 0.13 -0.03 -0.14 -0.04 1.99 1.91 1uaqA1 GLU 21 HG2 0.03 0.13 0.01 -0.04 2.34 2.46 1uaqA1 GLU 21 HG3 0.07 0.04 0.09 -0.04 2.34 2.51 1uaqA1 ALA 22 H -0.13 0.53 -0.12 -0.55 8.40 8.13 1uaqA1 ALA 22 HA -0.09 -0.04 0.19 -0.75 4.34 3.65 1uaqA1 ALA 22 HB3 -0.13 0.02 -0.06 -0.04 1.41 1.20 1uaqA1 ALA 23 H -0.44 0.61 -0.21 -0.55 8.40 7.81 1uaqA1 ALA 23 HA -0.18 0.03 0.48 -0.75 4.34 3.92 1uaqA1 ALA 23 HB3 -0.40 0.03 0.07 -0.04 1.41 1.07 1uaqA1 LEU 24 H -0.23 0.51 -0.20 -0.55 8.37 7.90 1uaqA1 LEU 24 HA -0.12 0.03 0.46 -0.75 4.35 3.97 1uaqA1 LEU 24 HB2 -0.14 0.05 0.12 -0.04 1.64 1.63 1uaqA1 LEU 24 HB3 -0.35 0.08 0.16 -0.04 1.64 1.49 1uaqA1 LEU 24 HG -0.21 -0.01 -0.22 -0.04 1.64 1.16 1uaqA1 LEU 24 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 1uaqA1 LEU 24 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1uaqA1 GLY 25 H -0.45 0.64 -0.16 -0.55 8.43 7.91 1uaqA1 GLY 25 HA2 -0.21 0.02 0.35 -0.51 4.01 3.67 1uaqA1 GLY 25 HA3 -0.18 0.04 0.23 -0.51 4.01 3.59 1uaqA1 TYR 26 H -0.00 0.45 -0.39 -0.55 8.29 7.79 1uaqA1 TYR 26 HA -0.06 0.16 0.29 -0.75 4.56 4.19 1uaqA1 TYR 26 HB2 -0.10 0.02 0.14 -0.04 3.06 3.08 1uaqA1 TYR 26 HB3 -0.08 0.10 0.14 -0.04 2.98 3.10 1uaqA1 TYR 26 HD2 -0.01 0.02 -0.02 -0.04 7.15 7.10 1uaqA1 TYR 26 HE2 0.10 -0.03 -0.02 -0.04 6.85 6.87 1uaqA1 LYS 27 H 0.00 0.50 -0.18 -0.55 8.42 8.19 1uaqA1 LYS 27 HA -0.07 0.00 0.38 -0.75 4.32 3.88 1uaqA1 LYS 27 HB2 -0.00 0.00 0.14 -0.04 1.87 1.97 1uaqA1 LYS 27 HB3 -0.04 0.13 0.14 -0.04 1.79 1.98 1uaqA1 LYS 27 HG2 -0.03 0.01 -0.10 -0.04 1.46 1.31 1uaqA1 LYS 27 HG3 -0.02 -0.04 0.07 -0.04 1.46 1.44 1uaqA1 LYS 27 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 1uaqA1 LYS 27 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 1uaqA1 LYS 27 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 1uaqA1 LYS 27 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.94 1uaqA1 GLU 28 H -0.06 0.35 -0.41 -0.55 8.60 7.94 1uaqA1 GLU 28 HA -0.02 0.07 0.52 -0.75 4.29 4.11 1uaqA1 GLU 28 HB2 0.03 0.05 0.10 -0.04 2.09 2.23 1uaqA1 GLU 28 HB3 0.05 -0.07 0.10 -0.04 1.99 2.03 1uaqA1 GLU 28 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 1uaqA1 GLU 28 HG3 -0.02 0.15 0.01 -0.04 2.34 2.43 1uaqA1 GLY 29 H -0.13 0.51 -0.45 -0.55 8.43 7.81 1uaqA1 GLY 29 HA2 -0.17 0.03 0.29 -0.51 4.01 3.66 1uaqA1 GLY 29 HA3 -0.06 0.10 0.66 -0.51 4.01 4.20 1uaqA1 GLY 30 H -0.01 0.51 -0.08 -0.55 8.43 8.30 1uaqA1 GLY 30 HA2 0.10 0.11 0.80 -0.51 4.01 4.51 1uaqA1 GLY 30 HA3 0.13 -0.06 0.28 -0.51 4.01 3.85 1uaqA1 VAL 31 H 0.10 -0.02 0.11 -0.55 8.24 7.87 1uaqA1 VAL 31 HA -1.30 0.19 0.48 -0.75 4.13 2.75 1uaqA1 VAL 31 HB -0.05 -0.15 0.15 -0.04 2.12 2.03 1uaqA1 VAL 31 HG13 -0.20 0.01 -0.11 -0.04 0.97 0.63 1uaqA1 VAL 31 HG23 0.21 0.00 0.02 -0.04 0.95 1.14 1uaqA1 PRO 32 HA -0.06 0.15 0.54 -0.51 4.44 4.56 1uaqA1 PRO 32 HB2 -0.11 -0.07 0.07 -0.04 2.28 2.14 1uaqA1 PRO 32 HB3 0.11 0.10 0.08 -0.04 2.02 2.26 1uaqA1 PRO 32 HG2 -0.16 -0.09 -0.03 -0.04 2.03 1.71 1uaqA1 PRO 32 HG3 -0.02 0.17 0.04 -0.04 2.03 2.18 1uaqA1 PRO 32 HD2 -0.76 0.01 0.12 -0.04 3.68 3.00 1uaqA1 PRO 32 HD3 -0.58 0.31 0.26 -0.04 3.65 3.60 1uaqA1 ILE 33 H -0.04 0.54 0.25 -0.55 8.25 8.45 1uaqA1 ILE 33 HA -0.02 0.12 0.87 -0.75 4.18 4.39 1uaqA1 ILE 33 HB -0.02 -0.09 0.13 -0.04 1.89 1.87 1uaqA1 ILE 33 HG12 -0.06 0.07 -0.11 -0.04 1.49 1.34 1uaqA1 ILE 33 HG13 -0.12 -0.01 -0.67 -0.04 1.21 0.37 1uaqA1 ILE 33 HG23 0.02 -0.03 -0.06 -0.04 0.93 0.82 1uaqA1 ILE 33 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 1uaqA1 GLY 34 H 0.03 0.11 0.25 -0.55 8.43 8.28 1uaqA1 GLY 34 HA2 0.09 0.27 1.21 -0.51 4.01 5.08 1uaqA1 GLY 34 HA3 0.04 0.14 0.39 -0.51 4.01 4.08 1uaqA1 GLY 35 H 0.08 0.72 0.47 -0.55 8.43 9.15 1uaqA1 GLY 35 HA2 0.12 0.08 0.62 -0.51 4.01 4.31 1uaqA1 GLY 35 HA3 0.10 0.02 0.43 -0.51 4.01 4.05 1uaqA1 CYS 36 H 0.17 0.53 0.42 -0.55 8.50 9.07 1uaqA1 CYS 36 HA 0.07 0.16 0.56 -0.75 4.58 4.62 1uaqA1 CYS 36 HB2 0.05 0.18 0.27 -0.04 2.97 3.42 1uaqA1 CYS 36 HB3 0.06 0.02 -0.10 -0.04 2.97 2.91 1uaqA1 LEU 37 H 0.06 0.63 0.30 -0.55 8.37 8.81 1uaqA1 LEU 37 HA 0.12 0.28 1.06 -0.75 4.35 5.05 1uaqA1 LEU 37 HB2 0.06 -0.04 -0.09 -0.04 1.64 1.54 1uaqA1 LEU 37 HB3 0.03 -0.02 0.08 -0.04 1.64 1.69 1uaqA1 LEU 37 HG 0.03 0.01 -0.22 -0.04 1.64 1.41 1uaqA1 LEU 37 HD13 0.09 0.03 -0.21 -0.04 0.93 0.80 1uaqA1 LEU 37 HD23 0.05 0.01 -0.13 -0.04 0.89 0.78 1uaqA1 ILE 38 H 0.15 0.61 0.32 -0.55 8.25 8.78 1uaqA1 ILE 38 HA -0.02 0.26 1.12 -0.75 4.18 4.78 1uaqA1 ILE 38 HB 0.36 -0.04 0.01 -0.04 1.89 2.17 1uaqA1 ILE 38 HG12 -0.06 0.11 -0.22 -0.04 1.49 1.28 1uaqA1 ILE 38 HG13 0.09 -0.11 -0.37 -0.04 1.21 0.77 1uaqA1 ILE 38 HG23 -0.15 -0.00 -0.39 -0.04 0.93 0.35 1uaqA1 ILE 38 HD13 -0.14 -0.01 -0.14 -0.04 0.88 0.56 1uaqA1 ASN 39 H -0.12 0.58 0.23 -0.55 8.53 8.67 1uaqA1 ASN 39 HA -0.02 0.24 0.77 -0.75 4.76 5.00 1uaqA1 ASN 39 HB2 -0.08 0.11 0.13 -0.04 2.88 3.00 1uaqA1 ASN 39 HB3 -0.13 -0.17 0.22 -0.04 2.79 2.66 1uaqA1 ASN 39 HD21 -0.02 0.01 0.07 -0.04 7.03 7.06 1uaqA1 ASN 39 HD22 -0.04 0.10 0.06 -0.04 7.74 7.82 1uaqA1 ASN 40 H 0.05 0.79 0.39 -0.55 8.53 9.22 1uaqA1 ASN 40 HA 0.26 0.00 0.23 -0.75 4.76 4.49 1uaqA1 ASN 40 HB2 0.10 0.09 0.06 -0.04 2.88 3.09 1uaqA1 ASN 40 HB3 0.17 -0.01 -0.01 -0.04 2.79 2.90 1uaqA1 ASN 40 HD21 0.06 0.18 -0.38 -0.04 7.03 6.86 1uaqA1 ASN 40 HD22 0.07 0.00 -0.21 -0.04 7.74 7.56 1uaqA1 LYS 41 H 0.06 0.07 -0.24 -0.55 8.42 7.75 1uaqA1 LYS 41 HA 0.18 0.14 0.49 -0.75 4.32 4.38 1uaqA1 LYS 41 HB2 0.06 0.04 0.10 -0.04 1.87 2.03 1uaqA1 LYS 41 HB3 0.03 -0.09 0.12 -0.04 1.79 1.81 1uaqA1 LYS 41 HG2 0.07 0.01 -0.22 -0.04 1.46 1.28 1uaqA1 LYS 41 HG3 0.07 0.02 0.02 -0.04 1.46 1.53 1uaqA1 LYS 41 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 1uaqA1 LYS 41 HD3 0.02 0.00 0.01 -0.04 1.68 1.68 1uaqA1 LYS 41 HE2 0.03 0.01 -0.04 -0.04 2.99 2.94 1uaqA1 LYS 41 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1uaqA1 ASP 42 H -0.07 0.01 -0.01 -0.55 8.40 7.78 1uaqA1 ASP 42 HA 0.13 0.30 0.94 -0.75 4.63 5.24 1uaqA1 ASP 42 HB2 -0.08 0.04 0.12 -0.04 2.71 2.75 1uaqA1 ASP 42 HB3 -0.01 0.03 -0.04 -0.04 2.70 2.64 1uaqA1 GLY 43 H -0.64 0.44 -0.06 -0.55 8.43 7.62 1uaqA1 GLY 43 HA2 -1.65 0.02 0.25 -0.51 4.01 2.12 1uaqA1 GLY 43 HA3 -2.71 0.09 0.47 -0.51 4.01 1.35 1uaqA1 SER 44 H -0.36 -0.05 -0.21 -0.55 8.46 7.29 1uaqA1 SER 44 HA -0.22 0.12 0.40 -0.75 4.49 4.03 1uaqA1 SER 44 HB2 -0.12 0.10 -0.05 -0.04 3.95 3.84 1uaqA1 SER 44 HB3 -0.15 0.05 0.01 -0.04 3.93 3.80 1uaqA1 VAL 45 H -0.11 0.17 0.16 -0.55 8.24 7.91 1uaqA1 VAL 45 HA -0.07 0.16 0.87 -0.75 4.13 4.34 1uaqA1 VAL 45 HB -0.06 0.00 0.18 -0.04 2.12 2.20 1uaqA1 VAL 45 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.78 1uaqA1 VAL 45 HG23 -0.08 0.01 -0.02 -0.04 0.95 0.82 1uaqA1 LEU 46 H -0.04 0.51 0.37 -0.55 8.37 8.66 1uaqA1 LEU 46 HA -0.06 0.08 0.61 -0.75 4.35 4.23 1uaqA1 LEU 46 HB2 -0.05 0.00 0.02 -0.04 1.64 1.58 1uaqA1 LEU 46 HB3 -0.09 0.06 0.05 -0.04 1.64 1.62 1uaqA1 LEU 46 HG -0.07 -0.06 -0.08 -0.04 1.64 1.39 1uaqA1 LEU 46 HD13 -0.14 0.00 -0.14 -0.04 0.93 0.61 1uaqA1 LEU 46 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.67 1uaqA1 GLY 47 H -0.01 0.20 0.07 -0.55 8.43 8.14 1uaqA1 GLY 47 HA2 -0.01 0.12 0.30 -0.51 4.01 3.90 1uaqA1 GLY 47 HA3 -0.00 0.15 0.23 -0.51 4.01 3.88 1uaqA1 ARG 48 H 0.01 0.41 0.20 -0.55 8.46 8.53 1uaqA1 ARG 48 HA 0.04 0.09 0.76 -0.75 4.34 4.48 1uaqA1 ARG 48 HB2 0.04 0.05 0.13 -0.04 1.90 2.08 1uaqA1 ARG 48 HB3 0.02 -0.02 0.02 -0.04 1.80 1.78 1uaqA1 ARG 48 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 1uaqA1 ARG 48 HG3 0.03 0.01 -0.11 -0.04 1.67 1.57 1uaqA1 ARG 48 HD2 0.00 -0.02 -0.08 -0.04 3.22 3.08 1uaqA1 ARG 48 HD3 0.00 0.03 -0.06 -0.04 3.22 3.15 1uaqA1 GLY 49 H 0.06 0.50 0.32 -0.55 8.43 8.76 1uaqA1 GLY 49 HA2 0.03 0.13 0.42 -0.51 4.01 4.08 1uaqA1 GLY 49 HA3 -0.01 0.05 0.16 -0.51 4.01 3.71 1uaqA1 HIS 50 H -0.28 0.33 0.18 -0.55 8.41 8.09 1uaqA1 HIS 50 HA 0.01 0.10 0.84 -0.75 4.63 4.82 1uaqA1 HIS 50 HB2 -0.01 0.03 0.16 -0.04 3.26 3.40 1uaqA1 HIS 50 HB3 -0.01 -0.07 -0.17 -0.04 3.20 2.90 1uaqA1 HIS 50 HD2 0.01 0.13 -0.04 -0.04 6.97 7.02 1uaqA1 HIS 50 HE1 -0.00 0.03 -0.07 -0.04 7.75 7.66 1uaqA1 ASN 51 H 0.10 0.43 0.31 -0.55 8.53 8.83 1uaqA1 ASN 51 HA 0.05 0.13 0.34 -0.75 4.76 4.53 1uaqA1 ASN 51 HB2 0.01 -0.15 0.25 -0.04 2.88 2.95 1uaqA1 ASN 51 HB3 0.05 0.23 0.30 -0.04 2.79 3.33 1uaqA1 ASN 51 HD21 0.03 0.12 0.05 -0.04 7.03 7.18 1uaqA1 ASN 51 HD22 -0.14 -0.15 0.12 -0.04 7.74 7.53 1uaqA1 MET 52 H 0.03 0.63 0.29 -0.55 8.47 8.87 1uaqA1 MET 52 HA 0.04 0.22 0.95 -0.75 4.52 4.97 1uaqA1 MET 52 HB2 -0.02 -0.03 0.13 -0.04 2.15 2.18 1uaqA1 MET 52 HB3 -0.02 -0.04 0.17 -0.04 2.03 2.10 1uaqA1 MET 52 HG2 -0.12 0.17 -0.05 -0.04 2.63 2.58 1uaqA1 MET 52 HG3 -0.09 0.01 0.00 -0.04 2.56 2.44 1uaqA1 MET 52 HE3 -0.05 0.01 -0.04 -0.04 2.10 1.98 1uaqA1 ARG 53 H 0.06 0.11 -0.09 -0.55 8.46 7.99 1uaqA1 ARG 53 HA -0.09 0.21 0.46 -0.75 4.34 4.17 1uaqA1 ARG 53 HB2 -0.01 0.03 0.09 -0.04 1.90 1.97 1uaqA1 ARG 53 HB3 -0.02 -0.12 0.12 -0.04 1.80 1.75 1uaqA1 ARG 53 HG2 -0.99 0.01 -0.28 -0.04 1.67 0.37 1uaqA1 ARG 53 HG3 -0.28 0.08 -0.09 -0.04 1.67 1.33 1uaqA1 ARG 53 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.12 1uaqA1 ARG 53 HD3 -0.19 0.03 -0.12 -0.04 3.22 2.90 1uaqA1 PHE 54 H 0.21 0.03 -0.09 -0.55 8.34 7.94 1uaqA1 PHE 54 HA 0.04 0.16 0.62 -0.75 4.62 4.69 1uaqA1 PHE 54 HB2 0.05 -0.06 -0.00 -0.04 3.15 3.10 1uaqA1 PHE 54 HB3 0.04 0.14 -0.05 -0.04 3.06 3.16 1uaqA1 PHE 54 HD2 0.07 -0.08 0.04 -0.04 7.28 7.26 1uaqA1 PHE 54 HE2 0.14 -0.00 -0.03 -0.04 7.38 7.44 1uaqA1 PHE 54 HZ 0.13 -0.03 0.01 -0.04 7.32 7.39 1uaqA1 GLN 55 H 0.14 -0.04 -0.19 -0.55 8.47 7.83 1uaqA1 GLN 55 HA 0.09 0.16 0.33 -0.75 4.36 4.18 1uaqA1 GLN 55 HB2 0.05 -0.09 0.09 -0.04 2.15 2.15 1uaqA1 GLN 55 HB3 0.05 0.05 0.00 -0.04 2.02 2.07 1uaqA1 GLN 55 HG2 0.12 0.02 0.01 -0.04 2.40 2.51 1uaqA1 GLN 55 HG3 0.10 0.14 -0.01 -0.04 2.39 2.58 1uaqA1 GLN 55 HE21 0.20 -0.03 0.05 -0.04 6.97 7.15 1uaqA1 GLN 55 HE22 0.21 0.03 0.02 -0.04 7.69 7.90 1uaqA1 LYS 56 H 0.00 0.37 -0.27 -0.55 8.42 7.97 1uaqA1 LYS 56 HA 0.00 0.26 0.91 -0.75 4.32 4.73 1uaqA1 LYS 56 HB2 -0.02 0.01 0.06 -0.04 1.87 1.88 1uaqA1 LYS 56 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.82 1uaqA1 LYS 56 HG2 -0.00 0.10 -0.07 -0.04 1.46 1.44 1uaqA1 LYS 56 HG3 -0.01 -0.07 -0.22 -0.04 1.46 1.12 1uaqA1 LYS 56 HD2 -0.02 -0.08 -0.01 -0.04 1.69 1.54 1uaqA1 LYS 56 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1uaqA1 LYS 56 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.87 1uaqA1 LYS 56 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1uaqA1 GLY 57 H -0.05 0.27 -0.15 -0.55 8.43 7.96 1uaqA1 GLY 57 HA2 -0.12 0.07 0.37 -0.51 4.01 3.83 1uaqA1 GLY 57 HA3 -0.05 0.01 0.46 -0.51 4.01 3.93 1uaqA1 SER 58 H -0.08 0.25 0.00 -0.55 8.46 8.09 1uaqA1 SER 58 HA -0.05 0.21 0.83 -0.75 4.49 4.73 1uaqA1 SER 58 HB2 -0.03 0.19 -0.11 -0.04 3.95 3.96 1uaqA1 SER 58 HB3 -0.03 -0.00 -0.14 -0.04 3.93 3.72 1uaqA1 ALA 59 H -0.05 0.24 0.16 -0.55 8.40 8.21 1uaqA1 ALA 59 HA -0.06 0.18 0.57 -0.75 4.34 4.28 1uaqA1 ALA 59 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 1uaqA1 THR 60 H -0.05 -0.05 -0.23 -0.55 8.28 7.40 1uaqA1 THR 60 HA -0.14 0.34 1.15 -0.75 4.39 4.99 1uaqA1 THR 60 HB -0.06 -0.01 0.03 -0.04 4.32 4.24 1uaqA1 THR 60 HG23 -0.06 0.02 -0.19 -0.04 1.22 0.95 1uaqA1 LEU 61 H -0.02 0.04 -0.17 -0.55 8.37 7.68 1uaqA1 LEU 61 HA 0.02 0.14 0.54 -0.75 4.35 4.30 1uaqA1 LEU 61 HB2 -0.00 -0.04 0.08 -0.04 1.64 1.64 1uaqA1 LEU 61 HB3 -0.00 0.06 0.14 -0.04 1.64 1.80 1uaqA1 LEU 61 HG -0.01 -0.09 -0.07 -0.04 1.64 1.42 1uaqA1 LEU 61 HD13 -0.02 0.04 -0.02 -0.04 0.93 0.89 1uaqA1 LEU 61 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.73 1uaqA1 HIS 62 H 0.09 0.55 -0.04 -0.55 8.41 8.46 1uaqA1 HIS 62 HA 0.02 0.13 0.63 -0.75 4.63 4.65 1uaqA1 HIS 62 HB2 0.02 0.04 0.08 -0.04 3.26 3.36 1uaqA1 HIS 62 HB3 0.03 -0.17 0.05 -0.04 3.20 3.07 1uaqA1 HIS 62 HD2 -0.01 -0.03 -0.15 -0.04 6.97 6.73 1uaqA1 HIS 62 HE1 -0.08 -0.02 0.09 -0.04 7.75 7.69 1uaqA1 GLY 63 H 0.03 0.17 0.06 -0.55 8.43 8.15 1uaqA1 GLY 63 HA2 0.06 0.10 -0.21 -0.51 4.01 3.45 1uaqA1 GLY 63 HA3 0.06 0.09 0.06 -0.51 4.01 3.71 1uaqA1 GLU 64 H 0.11 0.04 -0.25 -0.55 8.60 7.94 1uaqA1 GLU 64 HA 0.07 0.15 0.30 -0.75 4.29 4.07 1uaqA1 GLU 64 HB2 0.10 -0.10 -0.04 -0.04 2.09 2.01 1uaqA1 GLU 64 HB3 0.07 0.13 -0.10 -0.04 1.99 2.06 1uaqA1 GLU 64 HG2 0.08 0.10 -0.09 -0.04 2.34 2.39 1uaqA1 GLU 64 HG3 0.08 0.06 -0.10 -0.04 2.34 2.34 1uaqA1 ILE 65 H 0.10 -0.01 -0.34 -0.55 8.25 7.44 1uaqA1 ILE 65 HA 0.05 0.12 0.41 -0.75 4.18 4.01 1uaqA1 ILE 65 HB 0.05 -0.04 0.17 -0.04 1.89 2.03 1uaqA1 ILE 65 HG12 0.07 -0.22 0.00 -0.04 1.49 1.30 1uaqA1 ILE 65 HG13 -0.02 0.19 0.06 -0.04 1.21 1.39 1uaqA1 ILE 65 HG23 0.02 0.03 -0.15 -0.04 0.93 0.78 1uaqA1 ILE 65 HD13 0.03 0.02 -0.13 -0.04 0.88 0.76 1uaqA1 SER 66 H 0.05 0.67 -0.26 -0.55 8.46 8.37 1uaqA1 SER 66 HA -0.00 0.03 0.32 -0.75 4.49 4.09 1uaqA1 SER 66 HB2 -0.02 -0.02 -0.05 -0.04 3.95 3.83 1uaqA1 SER 66 HB3 -0.01 -0.02 -0.12 -0.04 3.93 3.74 1uaqA1 THR 67 H 0.04 0.44 -0.46 -0.55 8.28 7.75 1uaqA1 THR 67 HA 0.02 0.04 0.01 -0.75 4.39 3.71 1uaqA1 THR 67 HB 0.06 0.12 -0.02 -0.04 4.32 4.44 1uaqA1 THR 67 HG23 0.06 -0.00 -0.49 -0.04 1.22 0.75 1uaqA1 LEU 68 H 0.04 0.47 -0.26 -0.55 8.37 8.08 1uaqA1 LEU 68 HA 0.03 0.04 0.32 -0.75 4.35 3.99 1uaqA1 LEU 68 HB2 0.05 0.02 0.05 -0.04 1.64 1.73 1uaqA1 LEU 68 HB3 0.00 0.01 -0.07 -0.04 1.64 1.55 1uaqA1 LEU 68 HG 0.05 0.13 0.00 -0.04 1.64 1.79 1uaqA1 LEU 68 HD13 0.09 -0.03 -0.14 -0.04 0.93 0.81 1uaqA1 LEU 68 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.76 1uaqA1 GLU 69 H 0.03 0.58 -0.21 -0.55 8.60 8.46 1uaqA1 GLU 69 HA 0.02 0.01 0.39 -0.75 4.29 3.96 1uaqA1 GLU 69 HB2 0.02 -0.03 0.05 -0.04 2.09 2.08 1uaqA1 GLU 69 HB3 0.00 0.08 0.11 -0.04 1.99 2.14 1uaqA1 GLU 69 HG2 -0.00 -0.05 -0.05 -0.04 2.34 2.20 1uaqA1 GLU 69 HG3 0.00 0.03 -0.12 -0.04 2.34 2.20 1uaqA1 ASN 70 H 0.00 0.52 -0.31 -0.55 8.53 8.20 1uaqA1 ASN 70 HA -0.01 0.01 0.38 -0.75 4.76 4.40 1uaqA1 ASN 70 HB2 0.00 0.06 0.08 -0.04 2.88 2.98 1uaqA1 ASN 70 HB3 -0.00 -0.08 0.14 -0.04 2.79 2.80 1uaqA1 ASN 70 HD21 -0.05 -0.16 0.07 -0.04 7.03 6.85 1uaqA1 ASN 70 HD22 -0.01 0.54 0.28 -0.04 7.74 8.51 1uaqA1 CYS 71 H 0.00 0.30 -0.45 -0.55 8.50 7.81 1uaqA1 CYS 71 HA -0.03 0.26 0.66 -0.75 4.58 4.72 1uaqA1 CYS 71 HB2 -0.01 0.16 0.00 -0.04 2.97 3.08 1uaqA1 CYS 71 HB3 -0.07 -0.07 -0.03 -0.04 2.97 2.76 1uaqA1 GLY 72 H -0.00 0.28 -0.39 -0.55 8.43 7.78 1uaqA1 GLY 72 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 1uaqA1 GLY 72 HA3 -0.01 0.06 0.42 -0.51 4.01 3.96 1uaqA1 ARG 73 H 0.01 0.05 0.13 -0.55 8.46 8.09 1uaqA1 ARG 73 HA 0.05 0.04 0.50 -0.75 4.34 4.18 1uaqA1 ARG 73 HB2 0.01 -0.02 0.13 -0.04 1.90 1.98 1uaqA1 ARG 73 HB3 0.03 -0.00 -0.02 -0.04 1.80 1.77 1uaqA1 ARG 73 HG2 0.05 0.02 0.02 -0.04 1.67 1.72 1uaqA1 ARG 73 HG3 0.03 -0.02 0.07 -0.04 1.67 1.70 1uaqA1 ARG 73 HD2 0.03 -0.01 0.01 -0.04 3.22 3.20 1uaqA1 ARG 73 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 1uaqA1 LEU 74 H 0.07 0.20 0.18 -0.55 8.37 8.28 1uaqA1 LEU 74 HA -0.06 0.13 0.81 -0.75 4.35 4.48 1uaqA1 LEU 74 HB2 -0.36 -0.02 -0.06 -0.04 1.64 1.16 1uaqA1 LEU 74 HB3 -0.34 -0.05 -0.01 -0.04 1.64 1.20 1uaqA1 LEU 74 HG -0.13 0.23 -0.66 -0.04 1.64 1.04 1uaqA1 LEU 74 HD13 -0.44 -0.02 -0.14 -0.04 0.93 0.30 1uaqA1 LEU 74 HD23 -0.14 0.00 0.01 -0.04 0.89 0.72 1uaqA1 GLU 75 H -0.04 0.13 0.13 -0.55 8.60 8.28 1uaqA1 GLU 75 HA 0.06 0.11 0.52 -0.75 4.29 4.23 1uaqA1 GLU 75 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.15 1uaqA1 GLU 75 HB3 0.03 -0.06 0.08 -0.04 1.99 2.00 1uaqA1 GLU 75 HG2 0.02 0.04 0.06 -0.04 2.34 2.41 1uaqA1 GLU 75 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 1uaqA1 GLY 76 H 0.12 0.15 0.19 -0.55 8.43 8.35 1uaqA1 GLY 76 HA2 0.39 0.15 0.31 -0.51 4.01 4.35 1uaqA1 GLY 76 HA3 0.17 0.08 0.35 -0.51 4.01 4.10 1uaqA1 LYS 77 H 0.06 0.02 -0.26 -0.55 8.42 7.68 1uaqA1 LYS 77 HA 0.07 0.14 0.37 -0.75 4.32 4.14 1uaqA1 LYS 77 HB2 0.02 0.04 0.03 -0.04 1.87 1.92 1uaqA1 LYS 77 HB3 0.03 0.01 0.07 -0.04 1.79 1.86 1uaqA1 LYS 77 HG2 0.02 -0.13 -0.03 -0.04 1.46 1.28 1uaqA1 LYS 77 HG3 -0.01 0.06 -0.17 -0.04 1.46 1.30 1uaqA1 LYS 77 HD2 0.01 0.03 -0.03 -0.04 1.69 1.65 1uaqA1 LYS 77 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.65 1uaqA1 LYS 77 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1uaqA1 LYS 77 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1uaqA1 VAL 78 H -0.04 0.37 -0.32 -0.55 8.24 7.70 1uaqA1 VAL 78 HA -0.07 0.01 0.34 -0.75 4.13 3.66 1uaqA1 VAL 78 HB -0.38 0.15 0.03 -0.04 2.12 1.88 1uaqA1 VAL 78 HG13 -0.24 -0.00 -0.13 -0.04 0.97 0.57 1uaqA1 VAL 78 HG23 -0.10 -0.03 0.04 -0.04 0.95 0.82 1uaqA1 TYR 79 H 0.02 0.34 -0.26 -0.55 8.29 7.83 1uaqA1 TYR 79 HA -0.01 -0.03 0.28 -0.75 4.56 4.04 1uaqA1 TYR 79 HB2 0.07 0.34 0.02 -0.04 3.06 3.45 1uaqA1 TYR 79 HB3 0.05 -0.09 -0.14 -0.04 2.98 2.76 1uaqA1 TYR 79 HD2 -0.03 0.03 -0.02 -0.04 7.15 7.09 1uaqA1 TYR 79 HE2 -0.25 0.01 -0.13 -0.04 6.85 6.44 1uaqA1 LYS 80 H 0.11 0.24 -0.41 -0.55 8.42 7.80 1uaqA1 LYS 80 HA 0.10 0.31 0.38 -0.75 4.32 4.34 1uaqA1 LYS 80 HB2 0.05 0.04 0.11 -0.04 1.87 2.02 1uaqA1 LYS 80 HB3 0.04 -0.05 0.16 -0.04 1.79 1.90 1uaqA1 LYS 80 HG2 0.12 0.10 0.11 -0.04 1.46 1.74 1uaqA1 LYS 80 HG3 0.06 -0.13 0.04 -0.04 1.46 1.39 1uaqA1 LYS 80 HD2 0.06 -0.04 0.08 -0.04 1.69 1.74 1uaqA1 LYS 80 HD3 0.12 0.18 -0.02 -0.04 1.68 1.92 1uaqA1 LYS 80 HE2 0.07 -0.16 -0.05 -0.04 2.99 2.82 1uaqA1 LYS 80 HE3 0.07 -0.00 -0.06 -0.04 2.99 2.96 1uaqA1 ASP 81 H 0.04 0.26 -0.44 -0.55 8.40 7.71 1uaqA1 ASP 81 HA 0.04 0.26 0.97 -0.75 4.63 5.15 1uaqA1 ASP 81 HB2 0.03 0.04 -0.06 -0.04 2.71 2.68 1uaqA1 ASP 81 HB3 0.02 -0.08 0.20 -0.04 2.70 2.81 1uaqA1 THR 82 H 0.07 0.47 0.05 -0.55 8.28 8.31 1uaqA1 THR 82 HA 0.04 0.09 1.15 -0.75 4.39 4.92 1uaqA1 THR 82 HB 0.05 -0.07 0.05 -0.04 4.32 4.30 1uaqA1 THR 82 HG23 -0.01 -0.02 -0.17 -0.04 1.22 0.97 1uaqA1 THR 83 H 0.06 0.50 0.33 -0.55 8.28 8.63 1uaqA1 THR 83 HA -0.04 0.31 0.89 -0.75 4.39 4.80 1uaqA1 THR 83 HB -0.00 -0.09 0.02 -0.04 4.32 4.20 1uaqA1 THR 83 HG23 -0.60 -0.02 -0.35 -0.04 1.22 0.22 1uaqA1 LEU 84 H -0.09 0.65 0.30 -0.55 8.37 8.69 1uaqA1 LEU 84 HA 0.03 0.19 1.00 -0.75 4.35 4.81 1uaqA1 LEU 84 HB2 0.03 0.03 0.04 -0.04 1.64 1.71 1uaqA1 LEU 84 HB3 -0.01 0.01 0.18 -0.04 1.64 1.78 1uaqA1 LEU 84 HG 0.04 0.00 -0.32 -0.04 1.64 1.32 1uaqA1 LEU 84 HD13 0.07 0.04 -0.09 -0.04 0.93 0.90 1uaqA1 LEU 84 HD23 0.04 -0.04 -0.10 -0.04 0.89 0.76 1uaqA1 TYR 85 H 0.20 0.80 0.41 -0.55 8.29 9.15 1uaqA1 TYR 85 HA 0.06 0.26 1.01 -0.75 4.56 5.14 1uaqA1 TYR 85 HB2 0.06 -0.04 0.13 -0.04 3.06 3.17 1uaqA1 TYR 85 HB3 0.06 -0.03 -0.16 -0.04 2.98 2.81 1uaqA1 TYR 85 HD2 0.06 0.09 -0.10 -0.04 7.15 7.16 1uaqA1 TYR 85 HE2 0.08 0.01 -0.08 -0.04 6.85 6.82 1uaqA1 THR 86 H 0.12 0.72 0.35 -0.55 8.28 8.92 1uaqA1 THR 86 HA 0.11 0.28 0.97 -0.75 4.39 4.99 1uaqA1 THR 86 HB 0.08 0.01 -0.10 -0.04 4.32 4.27 1uaqA1 THR 86 HG23 0.07 -0.01 -0.07 -0.04 1.22 1.17 1uaqA1 THR 87 H 0.09 0.56 0.31 -0.55 8.28 8.69 1uaqA1 THR 87 HA 0.10 0.02 0.64 -0.75 4.39 4.39 1uaqA1 THR 87 HB 0.09 0.00 0.16 -0.04 4.32 4.53 1uaqA1 THR 87 HG23 0.11 0.07 -0.10 -0.04 1.22 1.26 1uaqA1 LEU 88 H 0.08 0.13 -0.21 -0.55 8.37 7.82 1uaqA1 LEU 88 HA 0.09 0.23 0.93 -0.75 4.35 4.85 1uaqA1 LEU 88 HB2 0.03 0.01 -0.10 -0.04 1.64 1.54 1uaqA1 LEU 88 HB3 0.09 -0.08 -0.03 -0.04 1.64 1.58 1uaqA1 LEU 88 HG 0.33 0.23 -0.10 -0.04 1.64 2.05 1uaqA1 LEU 88 HD13 0.10 0.03 0.04 -0.04 0.93 1.06 1uaqA1 LEU 88 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.78 1uaqA1 SER 89 H 0.16 0.42 0.27 -0.55 8.46 8.77 1uaqA1 SER 89 HA 0.11 0.06 0.40 -0.75 4.49 4.30 1uaqA1 SER 89 HB2 0.09 0.02 0.24 -0.04 3.95 4.26 1uaqA1 SER 89 HB3 0.13 0.05 0.17 -0.04 3.93 4.24 1uaqA1 PRO 90 HA 0.22 -0.01 0.51 -0.51 4.44 4.65 1uaqA1 PRO 90 HB2 0.11 -0.01 -0.15 -0.04 2.28 2.19 1uaqA1 PRO 90 HB3 0.10 0.03 -0.02 -0.04 2.02 2.10 1uaqA1 PRO 90 HG2 0.08 -0.05 -0.07 -0.04 2.03 1.95 1uaqA1 PRO 90 HG3 0.05 0.14 -0.06 -0.04 2.03 2.11 1uaqA1 PRO 90 HD2 0.08 0.05 0.15 -0.04 3.68 3.92 1uaqA1 PRO 90 HD3 0.09 0.19 0.12 -0.04 3.65 4.00 1uaqA1 CYS 91 H 0.27 0.07 0.13 -0.55 8.50 8.42 1uaqA1 CYS 91 HA 0.44 0.16 0.50 -0.75 4.58 4.93 1uaqA1 CYS 91 HB2 0.28 0.10 0.20 -0.04 2.97 3.50 1uaqA1 CYS 91 HB3 0.25 0.13 0.14 -0.04 2.97 3.45 1uaqA1 ASP 92 H 0.14 0.26 0.17 -0.55 8.40 8.42 1uaqA1 ASP 92 HA 0.07 0.08 0.40 -0.75 4.63 4.43 1uaqA1 ASP 92 HB2 0.03 0.07 0.13 -0.04 2.71 2.90 1uaqA1 ASP 92 HB3 0.00 0.11 0.04 -0.04 2.70 2.81 1uaqA1 MET 93 H 0.05 0.07 -0.21 -0.55 8.47 7.84 1uaqA1 MET 93 HA -0.00 0.19 0.45 -0.75 4.52 4.41 1uaqA1 MET 93 HB2 -0.05 0.09 0.08 -0.04 2.15 2.22 1uaqA1 MET 93 HB3 -0.06 -0.08 0.09 -0.04 2.03 1.93 1uaqA1 MET 93 HG2 -0.04 -0.05 -0.23 -0.04 2.63 2.27 1uaqA1 MET 93 HG3 -0.05 0.05 0.02 -0.04 2.56 2.55 1uaqA1 MET 93 HE3 -0.50 -0.03 0.03 -0.04 2.10 1.57 1uaqA1 CYS 94 H 0.10 0.03 -0.19 -0.55 8.50 7.89 1uaqA1 CYS 94 HA 0.06 0.11 0.32 -0.75 4.58 4.31 1uaqA1 CYS 94 HB2 0.14 -0.04 0.06 -0.04 2.97 3.09 1uaqA1 CYS 94 HB3 0.10 0.07 -0.03 -0.04 2.97 3.07 1uaqA1 THR 95 H 0.08 0.45 -0.35 -0.55 8.28 7.91 1uaqA1 THR 95 HA 0.01 0.07 0.35 -0.75 4.39 4.06 1uaqA1 THR 95 HB 0.09 0.05 0.04 -0.04 4.32 4.46 1uaqA1 THR 95 HG23 0.13 0.00 -0.17 -0.04 1.22 1.14 1uaqA1 GLY 96 H 0.04 0.37 -0.35 -0.55 8.43 7.94 1uaqA1 GLY 96 HA2 0.03 0.04 0.33 -0.51 4.01 3.90 1uaqA1 GLY 96 HA3 0.01 0.08 0.28 -0.51 4.01 3.87 1uaqA1 ALA 97 H 0.01 0.33 -0.28 -0.55 8.40 7.91 1uaqA1 ALA 97 HA -0.05 0.06 0.47 -0.75 4.34 4.06 1uaqA1 ALA 97 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 1uaqA1 ILE 98 H -0.01 0.47 -0.17 -0.55 8.25 7.99 1uaqA1 ILE 98 HA 0.02 -0.01 0.38 -0.75 4.18 3.80 1uaqA1 ILE 98 HB -0.11 0.10 0.13 -0.04 1.89 1.97 1uaqA1 ILE 98 HG12 0.01 -0.02 -0.03 -0.04 1.49 1.41 1uaqA1 ILE 98 HG13 0.02 0.01 0.00 -0.04 1.21 1.20 1uaqA1 ILE 98 HG23 -0.20 0.00 -0.17 -0.04 0.93 0.53 1uaqA1 ILE 98 HD13 0.00 -0.04 -0.11 -0.04 0.88 0.69 1uaqA1 ILE 99 H -0.11 0.38 -0.28 -0.55 8.25 7.70 1uaqA1 ILE 99 HA -0.11 0.11 0.33 -0.75 4.18 3.75 1uaqA1 ILE 99 HB -0.05 0.01 0.12 -0.04 1.89 1.93 1uaqA1 ILE 99 HG12 -0.32 0.06 -0.05 -0.04 1.49 1.14 1uaqA1 ILE 99 HG13 -0.27 0.06 -0.03 -0.04 1.21 0.93 1uaqA1 ILE 99 HG23 -0.00 0.00 -0.14 -0.04 0.93 0.75 1uaqA1 ILE 99 HD13 -0.19 -0.04 -0.16 -0.04 0.88 0.45 1uaqA1 MET 100 H -0.08 0.62 -0.06 -0.55 8.47 8.40 1uaqA1 MET 100 HA -0.10 0.01 0.35 -0.75 4.52 4.02 1uaqA1 MET 100 HB2 -0.16 0.04 0.13 -0.04 2.15 2.12 1uaqA1 MET 100 HB3 -0.37 0.01 0.13 -0.04 2.03 1.76 1uaqA1 MET 100 HG2 -0.19 -0.00 0.06 -0.04 2.63 2.45 1uaqA1 MET 100 HG3 -0.22 -0.07 -0.00 -0.04 2.56 2.23 1uaqA1 MET 100 HE3 -0.70 -0.01 -0.05 -0.04 2.10 1.30 1uaqA1 TYR 101 H -0.09 0.44 -0.19 -0.55 8.29 7.90 1uaqA1 TYR 101 HA -0.20 0.06 0.50 -0.75 4.56 4.16 1uaqA1 TYR 101 HB2 -0.33 0.08 0.05 -0.04 3.06 2.81 1uaqA1 TYR 101 HB3 -0.84 -0.05 0.01 -0.04 2.98 2.06 1uaqA1 TYR 101 HD2 -0.38 0.04 -0.01 -0.04 7.15 6.75 1uaqA1 TYR 101 HE2 -0.07 -0.04 -0.05 -0.04 6.85 6.65 1uaqA1 GLY 102 H 0.08 0.27 -0.59 -0.55 8.43 7.64 1uaqA1 GLY 102 HA2 0.20 0.06 0.21 -0.51 4.01 3.98 1uaqA1 GLY 102 HA3 0.09 -0.01 0.34 -0.51 4.01 3.93 1uaqA1 ILE 103 H 0.15 0.28 -0.10 -0.55 8.25 8.03 1uaqA1 ILE 103 HA 0.15 0.27 0.41 -0.75 4.18 4.26 1uaqA1 ILE 103 HB 0.09 -0.07 0.10 -0.04 1.89 1.97 1uaqA1 ILE 103 HG12 0.20 0.03 -0.06 -0.04 1.49 1.62 1uaqA1 ILE 103 HG13 0.12 0.03 -0.17 -0.04 1.21 1.15 1uaqA1 ILE 103 HG23 0.07 -0.04 -0.19 -0.04 0.93 0.73 1uaqA1 ILE 103 HD13 0.07 -0.04 -0.08 -0.04 0.88 0.79 1uaqA1 PRO 104 HA 0.03 0.10 0.38 -0.51 4.44 4.44 1uaqA1 PRO 104 HB2 0.01 -0.09 0.07 -0.04 2.28 2.22 1uaqA1 PRO 104 HB3 -0.01 0.09 0.17 -0.04 2.02 2.23 1uaqA1 PRO 104 HG2 0.05 0.05 0.19 -0.04 2.03 2.27 1uaqA1 PRO 104 HG3 0.04 0.10 0.17 -0.04 2.03 2.30 1uaqA1 PRO 104 HD2 0.09 -0.00 0.33 -0.04 3.68 4.05 1uaqA1 PRO 104 HD3 0.08 0.33 0.34 -0.04 3.65 4.35 1uaqA1 ARG 105 H 0.06 0.30 0.03 -0.55 8.46 8.29 1uaqA1 ARG 105 HA 0.04 0.30 1.17 -0.75 4.34 5.10 1uaqA1 ARG 105 HB2 -0.01 -0.04 0.12 -0.04 1.90 1.93 1uaqA1 ARG 105 HB3 -0.03 -0.06 -0.08 -0.04 1.80 1.59 1uaqA1 ARG 105 HG2 0.02 0.04 -0.05 -0.04 1.67 1.64 1uaqA1 ARG 105 HG3 0.03 0.03 -0.18 -0.04 1.67 1.51 1uaqA1 ARG 105 HD2 0.04 0.03 -0.06 -0.04 3.22 3.19 1uaqA1 ARG 105 HD3 0.04 -0.05 -0.08 -0.04 3.22 3.08 1uaqA1 CYS 106 H 0.00 0.74 0.33 -0.55 8.50 9.03 1uaqA1 CYS 106 HA -0.09 0.28 0.99 -0.75 4.58 5.01 1uaqA1 CYS 106 HB2 -0.01 0.05 -0.08 -0.04 2.97 2.88 1uaqA1 CYS 106 HB3 -0.00 -0.00 0.12 -0.04 2.97 3.05 1uaqA1 VAL 107 H -0.22 0.58 0.27 -0.55 8.24 8.32 1uaqA1 VAL 107 HA -0.00 0.18 1.00 -0.75 4.13 4.55 1uaqA1 VAL 107 HB -0.32 -0.05 0.11 -0.04 2.12 1.82 1uaqA1 VAL 107 HG13 0.20 -0.01 -0.14 -0.04 0.97 0.97 1uaqA1 VAL 107 HG23 -0.07 0.00 -0.14 -0.04 0.95 0.70 1uaqA1 VAL 108 H 0.04 0.93 0.40 -0.55 8.24 9.07 1uaqA1 VAL 108 HA 0.08 0.28 0.84 -0.75 4.13 4.57 1uaqA1 VAL 108 HB 0.05 0.01 0.08 -0.04 2.12 2.21 1uaqA1 VAL 108 HG13 0.07 -0.05 -0.40 -0.04 0.97 0.54 1uaqA1 VAL 108 HG23 0.04 0.03 -0.19 -0.04 0.95 0.79 1uaqA1 GLY 109 H 0.09 0.65 0.28 -0.55 8.43 8.91 1uaqA1 GLY 109 HA2 0.07 -0.01 0.45 -0.51 4.01 4.01 1uaqA1 GLY 109 HA3 0.07 0.11 0.50 -0.51 4.01 4.18 1uaqA1 GLU 110 H 0.06 0.37 0.05 -0.55 8.60 8.54 1uaqA1 GLU 110 HA 0.03 0.07 0.60 -0.75 4.29 4.23 1uaqA1 GLU 110 HB2 0.02 -0.12 0.14 -0.04 2.09 2.09 1uaqA1 GLU 110 HB3 0.01 0.14 -0.06 -0.04 1.99 2.04 1uaqA1 GLU 110 HG2 0.01 -0.02 -0.20 -0.04 2.34 2.09 1uaqA1 GLU 110 HG3 0.04 0.19 0.17 -0.04 2.34 2.69 1uaqA1 ASN 111 H 0.03 0.20 0.13 -0.55 8.53 8.34 1uaqA1 ASN 111 HA 0.08 0.32 0.89 -0.75 4.76 5.29 1uaqA1 ASN 111 HB2 0.02 0.05 0.22 -0.04 2.88 3.13 1uaqA1 ASN 111 HB3 0.04 -0.04 -0.02 -0.04 2.79 2.72 1uaqA1 ASN 111 HD21 0.01 0.06 -0.04 -0.04 7.03 7.02 1uaqA1 ASN 111 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.68 1uaqA1 VAL 112 H 0.04 -0.02 0.05 -0.55 8.24 7.75 1uaqA1 VAL 112 HA 0.03 0.21 0.59 -0.75 4.13 4.20 1uaqA1 VAL 112 HB 0.01 -0.09 0.11 -0.04 2.12 2.11 1uaqA1 VAL 112 HG13 0.01 0.04 -0.15 -0.04 0.97 0.83 1uaqA1 VAL 112 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 1uaqA1 ASN 113 H 0.04 -0.01 -0.00 -0.55 8.53 8.01 1uaqA1 ASN 113 HA 0.04 0.17 0.50 -0.75 4.76 4.72 1uaqA1 ASN 113 HB2 -0.04 -0.07 0.01 -0.04 2.88 2.74 1uaqA1 ASN 113 HB3 -0.16 0.06 -0.06 -0.04 2.79 2.59 1uaqA1 ASN 113 HD21 -0.06 0.26 0.15 -0.04 7.03 7.34 1uaqA1 ASN 113 HD22 -0.06 -0.05 0.04 -0.04 7.74 7.62 1uaqA1 PHE 114 H 0.18 0.03 -0.40 -0.55 8.34 7.60 1uaqA1 PHE 114 HA 0.20 0.18 0.48 -0.75 4.62 4.72 1uaqA1 PHE 114 HB2 0.46 0.14 -0.26 -0.04 3.15 3.46 1uaqA1 PHE 114 HB3 0.20 -0.11 -0.16 -0.04 3.06 2.95 1uaqA1 PHE 114 HD2 0.32 0.10 -0.16 -0.04 7.28 7.50 1uaqA1 PHE 114 HE2 0.11 -0.01 -0.21 -0.04 7.38 7.22 1uaqA1 PHE 114 HZ 0.08 -0.13 -0.05 -0.04 7.32 7.17 1uaqA1 LYS 115 H -0.74 0.41 0.13 -0.55 8.42 7.67 1uaqA1 LYS 115 HA -0.28 0.02 0.55 -0.75 4.32 3.86 1uaqA1 LYS 115 HB2 -0.08 0.22 -0.13 -0.04 1.87 1.83 1uaqA1 LYS 115 HB3 -0.15 0.02 -0.04 -0.04 1.79 1.58 1uaqA1 LYS 115 HG2 -0.10 0.10 -0.08 -0.04 1.46 1.34 1uaqA1 LYS 115 HG3 -0.07 -0.12 0.14 -0.04 1.46 1.37 1uaqA1 LYS 115 HD2 -0.02 -0.05 -0.00 -0.04 1.69 1.58 1uaqA1 LYS 115 HD3 -0.02 0.05 0.02 -0.04 1.68 1.68 1uaqA1 LYS 115 HE2 -0.04 0.03 -0.06 -0.04 2.99 2.88 1uaqA1 LYS 115 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.82 1uaqA1 SER 116 H -0.22 0.14 0.12 -0.55 8.46 7.95 1uaqA1 SER 116 HA -0.21 0.31 0.84 -0.75 4.49 4.67 1uaqA1 SER 116 HB2 0.02 0.01 0.22 -0.04 3.95 4.16 1uaqA1 SER 116 HB3 -0.02 0.07 0.01 -0.04 3.93 3.95 1uaqA1 LYS 117 H -0.03 0.23 0.16 -0.55 8.42 8.22 1uaqA1 LYS 117 HA -0.01 0.15 0.53 -0.75 4.32 4.23 1uaqA1 LYS 117 HB2 -0.04 -0.00 0.09 -0.04 1.87 1.88 1uaqA1 LYS 117 HB3 -0.03 0.05 0.10 -0.04 1.79 1.87 1uaqA1 LYS 117 HG2 -0.02 0.05 0.04 -0.04 1.46 1.48 1uaqA1 LYS 117 HG3 -0.03 -0.03 0.08 -0.04 1.46 1.44 1uaqA1 LYS 117 HD2 -0.03 0.04 0.02 -0.04 1.69 1.68 1uaqA1 LYS 117 HD3 -0.05 0.00 0.03 -0.04 1.68 1.62 1uaqA1 LYS 117 HE2 -0.04 0.04 0.01 -0.04 2.99 2.96 1uaqA1 LYS 117 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 1uaqA1 GLY 118 H 0.02 -0.01 -0.46 -0.55 8.43 7.44 1uaqA1 GLY 118 HA2 0.15 0.10 0.27 -0.51 4.01 4.02 1uaqA1 GLY 118 HA3 0.09 0.11 0.12 -0.51 4.01 3.82 1uaqA1 GLU 119 H 0.03 0.22 -0.24 -0.55 8.60 8.06 1uaqA1 GLU 119 HA 0.04 0.07 0.34 -0.75 4.29 3.99 1uaqA1 GLU 119 HB2 0.02 -0.06 0.12 -0.04 2.09 2.12 1uaqA1 GLU 119 HB3 0.01 0.04 0.07 -0.04 1.99 2.07 1uaqA1 GLU 119 HG2 0.02 0.06 -0.14 -0.04 2.34 2.24 1uaqA1 GLU 119 HG3 0.03 -0.02 0.00 -0.04 2.34 2.31 1uaqA1 LYS 120 H 0.04 0.16 -0.24 -0.55 8.42 7.83 1uaqA1 LYS 120 HA 0.04 0.14 0.60 -0.75 4.32 4.35 1uaqA1 LYS 120 HB2 0.04 0.04 0.09 -0.04 1.87 2.00 1uaqA1 LYS 120 HB3 0.05 0.03 0.03 -0.04 1.79 1.86 1uaqA1 LYS 120 HG2 0.02 0.05 -0.00 -0.04 1.46 1.48 1uaqA1 LYS 120 HG3 0.02 -0.08 -0.06 -0.04 1.46 1.30 1uaqA1 LYS 120 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1uaqA1 LYS 120 HD3 0.02 0.03 -0.00 -0.04 1.68 1.68 1uaqA1 LYS 120 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1uaqA1 LYS 120 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1uaqA1 TYR 121 H 0.17 0.36 -0.10 -0.55 8.29 8.17 1uaqA1 TYR 121 HA 0.01 0.04 0.42 -0.75 4.56 4.28 1uaqA1 TYR 121 HB2 -0.00 0.03 0.05 -0.04 3.06 3.09 1uaqA1 TYR 121 HB3 -0.00 -0.01 0.07 -0.04 2.98 2.99 1uaqA1 TYR 121 HD2 -0.00 -0.03 -0.05 -0.04 7.15 7.02 1uaqA1 TYR 121 HE2 -0.00 0.02 -0.06 -0.04 6.85 6.76 1uaqA1 LEU 122 H 0.05 0.56 -0.30 -0.55 8.37 8.13 1uaqA1 LEU 122 HA -0.17 0.03 0.33 -0.75 4.35 3.79 1uaqA1 LEU 122 HB2 0.00 0.18 0.03 -0.04 1.64 1.81 1uaqA1 LEU 122 HB3 -0.02 0.01 -0.20 -0.04 1.64 1.38 1uaqA1 LEU 122 HG -0.03 0.03 -0.01 -0.04 1.64 1.59 1uaqA1 LEU 122 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1uaqA1 LEU 122 HD23 -0.32 0.01 -0.06 -0.04 0.89 0.48 1uaqA1 GLN 123 H 0.02 0.19 -0.34 -0.55 8.47 7.79 1uaqA1 GLN 123 HA 0.03 0.31 0.56 -0.75 4.36 4.51 1uaqA1 GLN 123 HB2 0.02 0.08 0.18 -0.04 2.15 2.39 1uaqA1 GLN 123 HB3 0.02 -0.02 0.07 -0.04 2.02 2.04 1uaqA1 GLN 123 HG2 0.03 0.03 0.08 -0.04 2.40 2.49 1uaqA1 GLN 123 HG3 0.03 0.02 0.05 -0.04 2.39 2.45 1uaqA1 GLN 123 HE21 0.02 -0.10 -0.09 -0.04 6.97 6.76 1uaqA1 GLN 123 HE22 0.03 0.36 -0.09 -0.04 7.69 7.95 1uaqA1 THR 124 H 0.00 0.43 -0.05 -0.55 8.28 8.11 1uaqA1 THR 124 HA 0.00 0.01 0.44 -0.75 4.39 4.09 1uaqA1 THR 124 HB -0.00 0.09 0.16 -0.04 4.32 4.53 1uaqA1 THR 124 HG23 0.06 -0.02 -0.07 -0.04 1.22 1.15 1uaqA1 ARG 125 H -0.15 0.45 -0.34 -0.55 8.46 7.87 1uaqA1 ARG 125 HA -0.09 0.06 0.58 -0.75 4.34 4.13 1uaqA1 ARG 125 HB2 -0.11 0.05 0.07 -0.04 1.90 1.87 1uaqA1 ARG 125 HB3 -0.05 -0.02 0.13 -0.04 1.80 1.81 1uaqA1 ARG 125 HG2 -0.83 0.03 -0.01 -0.04 1.67 0.82 1uaqA1 ARG 125 HG3 -0.86 -0.10 -0.05 -0.04 1.67 0.62 1uaqA1 ARG 125 HD2 -0.13 0.05 -0.05 -0.04 3.22 3.05 1uaqA1 ARG 125 HD3 -0.18 -0.08 -0.04 -0.04 3.22 2.88 1uaqA1 GLY 126 H -0.01 0.38 -0.59 -0.55 8.43 7.65 1uaqA1 GLY 126 HA2 -0.05 -0.02 0.26 -0.51 4.01 3.70 1uaqA1 GLY 126 HA3 -0.11 0.08 0.55 -0.51 4.01 4.02 1uaqA1 HIS 127 H 0.14 0.48 0.01 -0.55 8.41 8.48 1uaqA1 HIS 127 HA -0.02 0.20 0.59 -0.75 4.63 4.65 1uaqA1 HIS 127 HB2 -0.03 -0.13 -0.19 -0.04 3.26 2.87 1uaqA1 HIS 127 HB3 -0.02 0.01 -0.11 -0.04 3.20 3.04 1uaqA1 HIS 127 HD2 -0.10 0.03 -0.20 -0.04 6.97 6.65 1uaqA1 HIS 127 HE1 -0.01 -0.07 -0.21 -0.04 7.75 7.42 1uaqA1 GLU 128 H 0.06 0.72 0.41 -0.55 8.60 9.24 1uaqA1 GLU 128 HA 0.03 0.14 0.89 -0.75 4.29 4.59 1uaqA1 GLU 128 HB2 0.01 0.07 0.11 -0.04 2.09 2.24 1uaqA1 GLU 128 HB3 0.02 -0.06 0.18 -0.04 1.99 2.09 1uaqA1 GLU 128 HG2 0.02 -0.03 -0.29 -0.04 2.34 1.99 1uaqA1 GLU 128 HG3 0.01 0.02 0.02 -0.04 2.34 2.36 1uaqA1 VAL 129 H 0.03 0.23 0.14 -0.55 8.24 8.09 1uaqA1 VAL 129 HA 0.02 0.30 1.08 -0.75 4.13 4.78 1uaqA1 VAL 129 HB 0.02 -0.01 0.10 -0.04 2.12 2.20 1uaqA1 VAL 129 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.72 1uaqA1 VAL 129 HG23 0.03 0.06 -0.20 -0.04 0.95 0.80 1uaqA1 VAL 130 H 0.01 0.64 0.37 -0.55 8.24 8.71 1uaqA1 VAL 130 HA 0.02 0.20 0.94 -0.75 4.13 4.53 1uaqA1 VAL 130 HB 0.03 -0.09 0.13 -0.04 2.12 2.15 1uaqA1 VAL 130 HG13 0.04 -0.00 -0.19 -0.04 0.97 0.77 1uaqA1 VAL 130 HG23 0.02 0.02 -0.17 -0.04 0.95 0.78 1uaqA1 VAL 131 H 0.02 0.28 0.11 -0.55 8.24 8.11 1uaqA1 VAL 131 HA 0.04 0.15 0.88 -0.75 4.13 4.44 1uaqA1 VAL 131 HB 0.02 0.06 0.12 -0.04 2.12 2.28 1uaqA1 VAL 131 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.75 1uaqA1 VAL 131 HG23 0.03 0.01 -0.15 -0.04 0.95 0.79 1uaqA1 VAL 132 H 0.05 0.73 0.25 -0.55 8.24 8.71 1uaqA1 VAL 132 HA 0.03 0.12 0.48 -0.75 4.13 4.00 1uaqA1 VAL 132 HB 0.05 0.00 0.16 -0.04 2.12 2.29 1uaqA1 VAL 132 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.82 1uaqA1 VAL 132 HG23 0.08 0.01 -0.11 -0.04 0.95 0.88 1uaqA1 ASP 133 H 0.03 0.18 0.07 -0.55 8.40 8.13 1uaqA1 ASP 133 HA 0.01 -0.11 0.43 -0.75 4.63 4.20 1uaqA1 ASP 133 HB2 0.01 0.00 -0.16 -0.04 2.71 2.53 1uaqA1 ASP 133 HB3 0.00 0.19 0.32 -0.04 2.70 3.18 1uaqA1 ASP 134 H 0.01 0.67 0.24 -0.55 8.40 8.76 1uaqA1 ASP 134 HA -0.03 0.13 0.54 -0.75 4.63 4.52 1uaqA1 ASP 134 HB2 0.00 0.09 0.11 -0.04 2.71 2.88 1uaqA1 ASP 134 HB3 -0.01 -0.08 0.22 -0.04 2.70 2.79 1uaqA1 GLU 135 H -0.06 0.29 0.23 -0.55 8.60 8.52 1uaqA1 GLU 135 HA -0.05 0.06 0.39 -0.75 4.29 3.94 1uaqA1 GLU 135 HB2 -0.07 0.01 0.08 -0.04 2.09 2.07 1uaqA1 GLU 135 HB3 -0.05 0.03 0.06 -0.04 1.99 1.98 1uaqA1 GLU 135 HG2 -0.04 0.09 0.15 -0.04 2.34 2.50 1uaqA1 GLU 135 HG3 -0.04 0.05 0.07 -0.04 2.34 2.38 1uaqA1 ARG 136 H -0.17 0.10 -0.18 -0.55 8.46 7.65 1uaqA1 ARG 136 HA -0.20 0.14 0.44 -0.75 4.34 3.96 1uaqA1 ARG 136 HB2 -0.69 -0.04 0.04 -0.04 1.90 1.16 1uaqA1 ARG 136 HB3 -1.17 0.08 0.02 -0.04 1.80 0.69 1uaqA1 ARG 136 HG2 -0.29 0.07 0.02 -0.04 1.67 1.43 1uaqA1 ARG 136 HG3 -0.25 -0.09 0.06 -0.04 1.67 1.35 1uaqA1 ARG 136 HD2 -0.63 0.05 -0.01 -0.04 3.22 2.59 1uaqA1 ARG 136 HD3 -0.23 0.05 0.00 -0.04 3.22 3.00 1uaqA1 CYS 137 H -0.11 0.09 -0.23 -0.55 8.50 7.70 1uaqA1 CYS 137 HA 0.12 0.09 0.46 -0.75 4.58 4.50 1uaqA1 CYS 137 HB2 0.01 0.12 0.13 -0.04 2.97 3.18 1uaqA1 CYS 137 HB3 0.05 0.13 0.12 -0.04 2.97 3.22 1uaqA1 LYS 138 H -0.03 0.43 -0.09 -0.55 8.42 8.18 1uaqA1 LYS 138 HA -0.03 -0.03 0.41 -0.75 4.32 3.91 1uaqA1 LYS 138 HB2 -0.03 0.09 0.12 -0.04 1.87 2.00 1uaqA1 LYS 138 HB3 -0.03 0.02 0.00 -0.04 1.79 1.74 1uaqA1 LYS 138 HG2 -0.01 -0.15 0.03 -0.04 1.46 1.29 1uaqA1 LYS 138 HG3 -0.01 0.03 0.01 -0.04 1.46 1.44 1uaqA1 LYS 138 HD2 -0.01 -0.05 -0.21 -0.04 1.69 1.39 1uaqA1 LYS 138 HD3 -0.02 0.03 -0.17 -0.04 1.68 1.47 1uaqA1 LYS 138 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.96 1uaqA1 LYS 138 HE3 -0.00 -0.12 -0.00 -0.04 2.99 2.83 1uaqA1 LYS 139 H -0.05 0.56 -0.22 -0.55 8.42 8.14 1uaqA1 LYS 139 HA -0.05 0.03 0.39 -0.75 4.32 3.94 1uaqA1 LYS 139 HB2 -0.06 0.06 0.18 -0.04 1.87 2.01 1uaqA1 LYS 139 HB3 -0.05 -0.01 0.02 -0.04 1.79 1.71 1uaqA1 LYS 139 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.38 1uaqA1 LYS 139 HG3 -0.05 0.10 0.11 -0.04 1.46 1.59 1uaqA1 LYS 139 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.52 1uaqA1 LYS 139 HD3 -0.04 0.00 -0.00 -0.04 1.68 1.60 1uaqA1 LYS 139 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 1uaqA1 LYS 139 HE3 -0.05 -0.06 -0.04 -0.04 2.99 2.80 1uaqA1 ILE 140 H -0.03 0.45 -0.09 -0.55 8.25 8.03 1uaqA1 ILE 140 HA -0.21 0.06 0.46 -0.75 4.18 3.74 1uaqA1 ILE 140 HB 0.03 0.05 0.14 -0.04 1.89 2.07 1uaqA1 ILE 140 HG12 -0.41 -0.00 0.01 -0.04 1.49 1.05 1uaqA1 ILE 140 HG13 -0.59 -0.01 0.09 -0.04 1.21 0.67 1uaqA1 ILE 140 HG23 -0.01 0.03 0.04 -0.04 0.93 0.94 1uaqA1 ILE 140 HD13 -0.22 -0.00 -0.05 -0.04 0.88 0.57 1uaqA1 MET 141 H -0.08 0.52 -0.09 -0.55 8.47 8.27 1uaqA1 MET 141 HA -0.14 0.07 0.53 -0.75 4.52 4.22 1uaqA1 MET 141 HB2 -0.11 0.15 0.15 -0.04 2.15 2.30 1uaqA1 MET 141 HB3 -0.24 -0.04 -0.07 -0.04 2.03 1.63 1uaqA1 MET 141 HG2 -0.13 0.13 0.03 -0.04 2.63 2.61 1uaqA1 MET 141 HG3 -0.21 -0.09 -0.04 -0.04 2.56 2.18 1uaqA1 MET 141 HE3 -1.19 -0.00 -0.07 -0.04 2.10 0.79 1uaqA1 LYS 142 H -0.09 0.58 -0.10 -0.55 8.42 8.26 1uaqA1 LYS 142 HA -0.11 0.00 0.42 -0.75 4.32 3.88 1uaqA1 LYS 142 HB2 -0.06 0.00 0.13 -0.04 1.87 1.91 1uaqA1 LYS 142 HB3 -0.06 0.11 0.14 -0.04 1.79 1.94 1uaqA1 LYS 142 HG2 -0.04 0.00 -0.18 -0.04 1.46 1.20 1uaqA1 LYS 142 HG3 -0.04 -0.03 0.05 -0.04 1.46 1.40 1uaqA1 LYS 142 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 1uaqA1 LYS 142 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.58 1uaqA1 LYS 142 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1uaqA1 LYS 142 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1uaqA1 GLN 143 H -0.07 0.48 -0.23 -0.55 8.47 8.10 1uaqA1 GLN 143 HA -0.04 0.02 0.42 -0.75 4.36 4.01 1uaqA1 GLN 143 HB2 -0.08 0.08 0.15 -0.04 2.15 2.26 1uaqA1 GLN 143 HB3 -0.12 0.12 0.15 -0.04 2.02 2.13 1uaqA1 GLN 143 HG2 0.05 -0.02 -0.11 -0.04 2.40 2.28 1uaqA1 GLN 143 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.36 1uaqA1 GLN 143 HE21 0.10 -0.00 -0.01 -0.04 6.97 7.01 1uaqA1 GLN 143 HE22 0.07 -0.01 -0.01 -0.04 7.69 7.70 1uaqA1 PHE 144 H 0.07 0.42 -0.15 -0.55 8.34 8.13 1uaqA1 PHE 144 HA 0.05 0.04 0.40 -0.75 4.62 4.36 1uaqA1 PHE 144 HB2 0.05 0.08 0.19 -0.04 3.15 3.43 1uaqA1 PHE 144 HB3 -0.14 0.06 0.18 -0.04 3.06 3.12 1uaqA1 PHE 144 HD2 0.01 0.05 -0.10 -0.04 7.28 7.20 1uaqA1 PHE 144 HE2 0.04 0.03 -0.20 -0.04 7.38 7.21 1uaqA1 PHE 144 HZ -0.09 -0.04 -0.16 -0.04 7.32 6.99 1uaqA1 ILE 145 H -0.07 0.58 -0.16 -0.55 8.25 8.05 1uaqA1 ILE 145 HA -0.15 -0.04 0.26 -0.75 4.18 3.49 1uaqA1 ILE 145 HB -0.17 0.09 0.15 -0.04 1.89 1.92 1uaqA1 ILE 145 HG12 -1.13 -0.08 -0.01 -0.04 1.49 0.23 1uaqA1 ILE 145 HG13 -0.52 0.11 0.05 -0.04 1.21 0.81 1uaqA1 ILE 145 HG23 -0.06 -0.01 -0.09 -0.04 0.93 0.72 1uaqA1 ILE 145 HD13 -0.65 -0.03 -0.07 -0.04 0.88 0.09 1uaqA1 ASP 146 H -0.09 0.53 -0.21 -0.55 8.40 8.09 1uaqA1 ASP 146 HA -0.06 0.00 0.43 -0.75 4.63 4.25 1uaqA1 ASP 146 HB2 -0.05 0.08 0.17 -0.04 2.71 2.87 1uaqA1 ASP 146 HB3 -0.04 -0.06 0.01 -0.04 2.70 2.57 1uaqA1 GLU 147 H -0.13 0.53 -0.10 -0.55 8.60 8.36 1uaqA1 GLU 147 HA -0.09 0.07 0.62 -0.75 4.29 4.13 1uaqA1 GLU 147 HB2 -0.17 0.02 0.08 -0.04 2.09 1.98 1uaqA1 GLU 147 HB3 -0.10 -0.07 0.06 -0.04 1.99 1.84 1uaqA1 GLU 147 HG2 -0.03 -0.07 0.02 -0.04 2.34 2.22 1uaqA1 GLU 147 HG3 -0.04 0.25 0.12 -0.04 2.34 2.63 1uaqA1 ARG 148 H -0.39 0.77 -0.05 -0.55 8.46 8.23 1uaqA1 ARG 148 HA -0.23 0.16 0.90 -0.75 4.34 4.42 1uaqA1 ARG 148 HB2 -1.19 0.07 0.15 -0.04 1.90 0.89 1uaqA1 ARG 148 HB3 -0.42 -0.19 0.16 -0.04 1.80 1.31 1uaqA1 ARG 148 HG2 -0.26 0.03 -0.06 -0.04 1.67 1.33 1uaqA1 ARG 148 HG3 -0.34 -0.05 -0.51 -0.04 1.67 0.73 1uaqA1 ARG 148 HD2 -0.25 0.03 -0.04 -0.04 3.22 2.92 1uaqA1 ARG 148 HD3 -0.56 0.01 -0.03 -0.04 3.22 2.59 1uaqA1 PRO 149 HA -0.25 0.03 0.48 -0.51 4.44 4.19 1uaqA1 PRO 149 HB2 -0.32 -0.05 0.02 -0.04 2.28 1.88 1uaqA1 PRO 149 HB3 -0.17 0.19 0.16 -0.04 2.02 2.16 1uaqA1 PRO 149 HG2 -0.08 -0.12 0.08 -0.04 2.03 1.87 1uaqA1 PRO 149 HG3 -0.06 0.09 0.06 -0.04 2.03 2.08 1uaqA1 PRO 149 HD2 -0.13 0.19 -0.17 -0.04 3.68 3.53 1uaqA1 PRO 149 HD3 -0.13 0.37 -0.31 -0.04 3.65 3.54 1uaqA1 GLN 150 H -0.10 0.21 -0.16 -0.55 8.47 7.86 1uaqA1 GLN 150 HA 0.04 0.07 0.43 -0.75 4.36 4.15 1uaqA1 GLN 150 HB2 0.02 0.02 0.03 -0.04 2.15 2.18 1uaqA1 GLN 150 HB3 0.08 0.02 -0.00 -0.04 2.02 2.08 1uaqA1 GLN 150 HG2 0.02 0.02 0.05 -0.04 2.40 2.44 1uaqA1 GLN 150 HG3 0.05 0.04 0.02 -0.04 2.39 2.46 1uaqA1 GLN 150 HE21 0.15 0.01 -0.00 -0.04 6.97 7.09 1uaqA1 GLN 150 HE22 0.10 0.02 0.00 -0.04 7.69 7.77 1uaqA1 ASP 151 H -0.02 0.20 -0.24 -0.55 8.40 7.80 1uaqA1 ASP 151 HA 0.29 0.06 0.42 -0.75 4.63 4.64 1uaqA1 ASP 151 HB2 -0.05 0.18 0.11 -0.04 2.71 2.91 1uaqA1 ASP 151 HB3 0.44 -0.05 -0.05 -0.04 2.70 3.00 1uaqA1 TRP 152 H 0.18 0.49 -0.19 -0.55 7.97 7.90 1uaqA1 TRP 152 HA 0.25 -0.02 0.46 -0.75 4.62 4.55 1uaqA1 TRP 152 HB2 0.21 0.02 -0.01 -0.04 3.23 3.41 1uaqA1 TRP 152 HB3 -0.23 0.16 0.16 -0.04 3.23 3.29 1uaqA1 TRP 152 HD1 -0.10 0.06 -0.03 -0.04 7.22 7.11 1uaqA1 TRP 152 HE1 0.23 0.06 -0.04 -0.04 10.20 10.40 1uaqA1 TRP 152 HE3 0.05 -0.00 -0.00 -0.04 7.59 7.59 1uaqA1 TRP 152 HZ2 -0.12 0.02 -0.10 -0.04 7.44 7.20 1uaqA1 TRP 152 HZ3 -0.25 -0.07 -0.08 -0.04 7.13 6.69 1uaqA1 TRP 152 HH2 -0.68 -0.06 -0.12 -0.04 7.19 6.30 1uaqA1 PHE 153 H -0.19 0.65 -0.04 -0.55 8.34 8.21 1uaqA1 PHE 153 HA -0.39 0.02 0.33 -0.75 4.62 3.82 1uaqA1 PHE 153 HB2 0.00 0.15 0.14 -0.04 3.15 3.40 1uaqA1 PHE 153 HB3 -0.05 -0.20 0.03 -0.04 3.06 2.79 1uaqA1 PHE 153 HD2 -0.05 -0.05 -0.03 -0.04 7.28 7.12 1uaqA1 PHE 153 HE2 0.16 -0.00 -0.02 -0.04 7.38 7.47 1uaqA1 PHE 153 HZ 0.12 0.01 -0.00 -0.04 7.32 7.41 1uaqA1 GLU 154 H 0.11 0.48 -0.35 -0.55 8.60 8.29 1uaqA1 GLU 154 HA 0.03 0.01 0.35 -0.75 4.29 3.92 1uaqA1 GLU 154 HB2 0.09 0.06 0.11 -0.04 2.09 2.31 1uaqA1 GLU 154 HB3 0.11 0.15 0.12 -0.04 1.99 2.33 1uaqA1 GLU 154 HG2 -0.01 -0.03 -0.12 -0.04 2.34 2.14 1uaqA1 GLU 154 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 1uaqA1 ASP 155 H -0.01 0.42 -0.28 -0.55 8.40 7.99 1uaqA1 ASP 155 HA 0.03 0.04 0.37 -0.75 4.63 4.31 1uaqA1 ASP 155 HB2 0.16 0.08 0.14 -0.04 2.71 3.05 1uaqA1 ASP 155 HB3 -0.20 0.11 0.10 -0.04 2.70 2.66 1uaqA1 ILE 156 H -0.37 0.38 -0.40 -0.55 8.25 7.31 1uaqA1 ILE 156 HA -0.15 0.11 0.96 -0.75 4.18 4.34 1uaqA1 ILE 156 HB -0.18 -0.06 0.16 -0.04 1.89 1.77 1uaqA1 ILE 156 HG12 -1.06 0.22 -0.00 -0.04 1.49 0.61 1uaqA1 ILE 156 HG13 -0.28 0.02 -0.06 -0.04 1.21 0.85 1uaqA1 ILE 156 HG23 -1.19 -0.03 -0.12 -0.04 0.93 -0.45 1uaqA1 ILE 156 HD13 -0.18 -0.02 -0.04 -0.04 0.88 0.60 1uaqA1 GLY 157 H -0.08 0.43 -0.35 -0.55 8.43 7.88 1uaqA1 GLY 157 HA2 -0.04 0.07 0.34 -0.51 4.01 3.87 1uaqA1 GLY 157 HA3 -0.04 -0.03 0.36 -0.51 4.01 3.79 1uaqA1 GLU 158 H -0.06 0.66 -0.14 -0.55 8.60 8.52 1uaqA1 GLU 158 HA -0.07 0.23 0.73 -0.75 4.29 4.42 1uaqA1 GLU 158 HB2 -0.12 -0.03 0.05 -0.04 2.09 1.95 1uaqA1 GLU 158 HB3 -0.23 -0.02 0.04 -0.04 1.99 1.75 1uaqA1 GLU 158 HG2 -0.06 0.05 -0.11 -0.04 2.34 2.18 1uaqA1 GLU 158 HG3 -0.07 0.11 -0.27 -0.04 2.34 2.07