============================================================================= 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. HIS 6 0.900 22.035 4.104 8.543 -99.200 -91.000 HIS 7 0.900 20.929 9.219 11.168 -99.200 -91.000 HIS 8 0.900 13.614 6.090 6.844 -99.200 -91.000 HIS 9 0.900 13.708 14.300 8.797 -99.200 -91.000 HIS 10 0.900 19.130 11.760 4.084 -99.200 -91.000 HIS 11 0.900 19.246 18.669 8.796 -99.200 -91.000 TRP 66 1.040 -2.234 -6.813 -6.793 -99.200 -91.000 TRP6 66 1.020 -3.663 -5.061 -7.427 -99.200 -91.000 TRP 74 1.040 -7.646 8.672 12.074 -99.200 -91.000 TRP6 74 1.020 -8.440 9.430 14.150 -99.200 -91.000 TYR 75 0.840 -15.798 5.563 10.238 -99.200 -91.000 PHE 78 1.000 -5.422 6.838 2.469 -99.200 -91.000 HIS 81 0.900 -8.270 7.348 -8.738 -99.200 -91.000 TYR 87 0.840 -5.681 9.593 -0.575 -99.200 -91.000 HIS 90 0.900 3.396 16.157 5.398 -99.200 -91.000 TYR 98 0.840 -8.195 -2.019 8.801 -99.200 -91.000 TYR 99 0.840 -2.821 -8.452 6.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uh6A13 MET 1 HA -0.01 -0.04 0.22 -0.75 4.52 3.93 1uh6A13 MET 1 HB2 -0.00 -0.01 0.09 -0.04 2.15 2.18 1uh6A13 MET 1 HB3 -0.00 -0.03 0.01 -0.04 2.03 1.97 1uh6A13 MET 1 HG2 -0.00 -0.00 -0.02 -0.04 2.63 2.56 1uh6A13 MET 1 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.55 1uh6A13 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 1uh6A13 LYS 2 H -0.00 0.25 0.18 -0.55 8.42 8.28 1uh6A13 LYS 2 HA -0.00 0.16 0.74 -0.75 4.32 4.46 1uh6A13 LYS 2 HB2 -0.00 -0.04 -0.07 -0.04 1.87 1.72 1uh6A13 LYS 2 HB3 0.00 -0.05 0.01 -0.04 1.79 1.71 1uh6A13 LYS 2 HG2 -0.00 -0.07 0.07 -0.04 1.46 1.42 1uh6A13 LYS 2 HG3 -0.00 0.30 0.05 -0.04 1.46 1.77 1uh6A13 LYS 2 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.55 1uh6A13 LYS 2 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1uh6A13 LYS 2 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1uh6A13 LYS 2 HE3 -0.00 0.15 -0.10 -0.04 2.99 3.00 1uh6A13 GLY 3 H -0.00 0.09 0.04 -0.55 8.43 8.01 1uh6A13 GLY 3 HA2 0.01 -0.05 0.37 -0.51 4.01 3.82 1uh6A13 GLY 3 HA3 0.00 0.23 0.85 -0.51 4.01 4.58 1uh6A13 SER 4 H 0.02 0.18 0.07 -0.55 8.46 8.18 1uh6A13 SER 4 HA 0.01 0.23 0.97 -0.75 4.49 4.94 1uh6A13 SER 4 HB2 0.03 0.02 0.04 -0.04 3.95 4.00 1uh6A13 SER 4 HB3 0.01 0.03 -0.06 -0.04 3.93 3.87 1uh6A13 SER 5 H 0.04 0.27 -0.09 -0.55 8.46 8.13 1uh6A13 SER 5 HA 0.09 0.10 0.61 -0.75 4.49 4.53 1uh6A13 SER 5 HB2 0.05 -0.06 -0.29 -0.04 3.95 3.61 1uh6A13 SER 5 HB3 0.09 0.00 0.06 -0.04 3.93 4.04 1uh6A13 HIS 6 H 0.18 0.33 0.14 -0.55 8.41 8.52 1uh6A13 HIS 6 HA 0.17 0.11 0.52 -0.75 4.63 4.68 1uh6A13 HIS 6 HB2 0.05 -0.05 -0.37 -0.04 3.26 2.85 1uh6A13 HIS 6 HB3 0.05 -0.00 -0.15 -0.04 3.20 3.05 1uh6A13 HIS 6 HD2 0.09 0.15 0.21 -0.04 6.97 7.37 1uh6A13 HIS 6 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69 1uh6A13 HIS 7 H -0.25 0.23 0.13 -0.55 8.41 7.98 1uh6A13 HIS 7 HA 0.01 0.21 0.99 -0.75 4.63 5.09 1uh6A13 HIS 7 HB2 -0.02 -0.02 -0.02 -0.04 3.26 3.16 1uh6A13 HIS 7 HB3 -0.02 0.06 -0.05 -0.04 3.20 3.16 1uh6A13 HIS 7 HD2 0.04 -0.06 0.00 -0.04 6.97 6.91 1uh6A13 HIS 7 HE1 -0.07 0.05 0.04 -0.04 7.75 7.72 1uh6A13 HIS 8 H -0.05 0.26 0.01 -0.55 8.41 8.09 1uh6A13 HIS 8 HA -0.31 0.16 0.96 -0.75 4.63 4.69 1uh6A13 HIS 8 HB2 -0.13 0.03 0.00 -0.04 3.26 3.13 1uh6A13 HIS 8 HB3 -0.06 0.01 -0.15 -0.04 3.20 2.95 1uh6A13 HIS 8 HD2 0.03 0.03 -0.03 -0.04 6.97 6.95 1uh6A13 HIS 8 HE1 0.02 -0.07 -0.01 -0.04 7.75 7.64 1uh6A13 HIS 9 H -0.23 0.03 0.00 -0.55 8.41 7.67 1uh6A13 HIS 9 HA -0.13 0.19 0.69 -0.75 4.63 4.62 1uh6A13 HIS 9 HB2 -0.13 0.11 -0.09 -0.04 3.26 3.10 1uh6A13 HIS 9 HB3 -0.03 -0.11 -0.11 -0.04 3.20 2.91 1uh6A13 HIS 9 HD2 -0.01 0.04 0.01 -0.04 6.97 6.96 1uh6A13 HIS 9 HE1 0.11 -0.08 -0.13 -0.04 7.75 7.61 1uh6A13 HIS 10 H 0.08 -0.01 0.07 -0.55 8.41 8.01 1uh6A13 HIS 10 HA -0.13 -0.04 0.43 -0.75 4.63 4.14 1uh6A13 HIS 10 HB2 -0.14 0.21 -0.04 -0.04 3.26 3.25 1uh6A13 HIS 10 HB3 -0.15 0.07 0.04 -0.04 3.20 3.12 1uh6A13 HIS 10 HD2 -0.09 -0.02 0.10 -0.04 6.97 6.91 1uh6A13 HIS 10 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.67 1uh6A13 HIS 11 H -0.10 0.03 0.10 -0.55 8.41 7.89 1uh6A13 HIS 11 HA -0.02 0.14 0.47 -0.75 4.63 4.46 1uh6A13 HIS 11 HB2 0.12 0.01 0.00 -0.04 3.26 3.36 1uh6A13 HIS 11 HB3 0.23 -0.01 0.05 -0.04 3.20 3.42 1uh6A13 HIS 11 HD2 0.11 -0.02 0.04 -0.04 6.97 7.07 1uh6A13 HIS 11 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 1uh6A13 SER 12 H 0.10 0.21 0.07 -0.55 8.46 8.30 1uh6A13 SER 12 HA 0.09 0.02 0.66 -0.75 4.49 4.50 1uh6A13 SER 12 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 1uh6A13 SER 12 HB3 -0.02 0.06 -0.18 -0.04 3.93 3.75 1uh6A13 SER 13 H 0.08 0.07 0.09 -0.55 8.46 8.15 1uh6A13 SER 13 HA 0.05 -0.00 0.33 -0.75 4.49 4.11 1uh6A13 SER 13 HB2 0.04 -0.01 0.12 -0.04 3.95 4.06 1uh6A13 SER 13 HB3 0.03 0.03 -0.02 -0.04 3.93 3.93 1uh6A13 GLY 14 H 0.03 0.00 0.09 -0.55 8.43 8.01 1uh6A13 GLY 14 HA2 0.02 -0.05 0.40 -0.51 4.01 3.87 1uh6A13 GLY 14 HA3 0.02 0.21 0.78 -0.51 4.01 4.51 1uh6A13 ALA 15 H 0.02 0.19 0.19 -0.55 8.40 8.25 1uh6A13 ALA 15 HA 0.05 0.19 0.95 -0.75 4.34 4.77 1uh6A13 ALA 15 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 1uh6A13 SER 16 H 0.07 0.11 0.08 -0.55 8.46 8.17 1uh6A13 SER 16 HA 0.06 -0.00 0.39 -0.75 4.49 4.18 1uh6A13 SER 16 HB2 0.03 0.08 -0.32 -0.04 3.95 3.69 1uh6A13 SER 16 HB3 0.03 0.02 0.01 -0.04 3.93 3.95 1uh6A13 LEU 17 H 0.02 0.12 0.07 -0.55 8.37 8.04 1uh6A13 LEU 17 HA 0.01 0.16 0.76 -0.75 4.35 4.53 1uh6A13 LEU 17 HB2 0.01 -0.04 -0.00 -0.04 1.64 1.57 1uh6A13 LEU 17 HB3 -0.00 0.00 -0.06 -0.04 1.64 1.54 1uh6A13 LEU 17 HG 0.01 0.04 -0.06 -0.04 1.64 1.59 1uh6A13 LEU 17 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 1uh6A13 LEU 17 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 1uh6A13 VAL 18 H 0.01 0.13 0.10 -0.55 8.24 7.92 1uh6A13 VAL 18 HA 0.00 0.10 0.38 -0.75 4.13 3.87 1uh6A13 VAL 18 HB 0.00 -0.00 0.12 -0.04 2.12 2.20 1uh6A13 VAL 18 HG13 0.00 -0.03 0.07 -0.04 0.97 0.97 1uh6A13 VAL 18 HG23 0.00 0.03 -0.03 -0.04 0.95 0.91 1uh6A13 PRO 19 HA -0.01 -0.00 0.48 -0.51 4.44 4.40 1uh6A13 PRO 19 HB2 -0.01 0.04 -0.11 -0.04 2.28 2.15 1uh6A13 PRO 19 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 1uh6A13 PRO 19 HG2 -0.01 0.00 0.03 -0.04 2.03 2.01 1uh6A13 PRO 19 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1uh6A13 PRO 19 HD2 -0.00 0.02 0.20 -0.04 3.68 3.86 1uh6A13 PRO 19 HD3 -0.00 0.28 0.28 -0.04 3.65 4.17 1uh6A13 ARG 20 H -0.01 0.07 0.09 -0.55 8.46 8.05 1uh6A13 ARG 20 HA -0.01 0.17 0.65 -0.75 4.34 4.39 1uh6A13 ARG 20 HB2 -0.01 -0.04 0.16 -0.04 1.90 1.97 1uh6A13 ARG 20 HB3 -0.01 0.01 0.01 -0.04 1.80 1.77 1uh6A13 ARG 20 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.61 1uh6A13 ARG 20 HG3 -0.01 0.07 -0.02 -0.04 1.67 1.67 1uh6A13 ARG 20 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 1uh6A13 ARG 20 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 1uh6A13 GLY 21 H -0.01 0.19 0.04 -0.55 8.43 8.10 1uh6A13 GLY 21 HA2 -0.01 0.17 0.49 -0.51 4.01 4.15 1uh6A13 GLY 21 HA3 -0.01 -0.03 0.33 -0.51 4.01 3.78 1uh6A13 SER 22 H -0.02 0.10 0.13 -0.55 8.46 8.13 1uh6A13 SER 22 HA -0.03 0.09 0.37 -0.75 4.49 4.16 1uh6A13 SER 22 HB2 -0.01 -0.06 0.20 -0.04 3.95 4.03 1uh6A13 SER 22 HB3 -0.02 0.01 0.02 -0.04 3.93 3.91 1uh6A13 GLU 23 H -0.02 0.03 0.01 -0.55 8.60 8.07 1uh6A13 GLU 23 HA -0.02 0.25 0.88 -0.75 4.29 4.64 1uh6A13 GLU 23 HB2 -0.01 -0.05 0.08 -0.04 2.09 2.07 1uh6A13 GLU 23 HB3 -0.01 0.01 -0.03 -0.04 1.99 1.92 1uh6A13 GLU 23 HG2 -0.01 0.01 0.04 -0.04 2.34 2.33 1uh6A13 GLU 23 HG3 -0.02 0.07 0.09 -0.04 2.34 2.43 1uh6A13 GLY 24 H -0.02 0.20 0.15 -0.55 8.43 8.22 1uh6A13 GLY 24 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 1uh6A13 GLY 24 HA3 -0.01 0.13 0.71 -0.51 4.01 4.33 1uh6A13 ALA 25 H -0.01 0.08 0.11 -0.55 8.40 8.04 1uh6A13 ALA 25 HA -0.01 0.04 0.36 -0.75 4.34 3.97 1uh6A13 ALA 25 HB3 -0.01 0.05 -0.00 -0.04 1.41 1.40 1uh6A13 ALA 26 H -0.01 0.15 0.02 -0.55 8.40 8.01 1uh6A13 ALA 26 HA -0.01 -0.01 0.52 -0.75 4.34 4.09 1uh6A13 ALA 26 HB3 -0.01 0.00 -0.01 -0.04 1.41 1.35 1uh6A13 THR 27 H -0.01 0.13 0.12 -0.55 8.28 7.97 1uh6A13 THR 27 HA 0.00 0.17 0.69 -0.75 4.39 4.50 1uh6A13 THR 27 HB -0.01 0.02 0.01 -0.04 4.32 4.30 1uh6A13 THR 27 HG23 0.00 0.06 0.07 -0.04 1.22 1.31 1uh6A13 MET 28 H 0.01 0.18 0.20 -0.55 8.47 8.31 1uh6A13 MET 28 HA 0.01 0.18 0.89 -0.75 4.52 4.85 1uh6A13 MET 28 HB2 0.02 -0.01 0.15 -0.04 2.15 2.27 1uh6A13 MET 28 HB3 0.02 0.02 -0.06 -0.04 2.03 1.96 1uh6A13 MET 28 HG2 0.01 -0.02 -0.16 -0.04 2.63 2.42 1uh6A13 MET 28 HG3 0.01 0.01 -0.04 -0.04 2.56 2.50 1uh6A13 MET 28 HE3 0.00 0.00 -0.28 -0.04 2.10 1.78 1uh6A13 ILE 29 H 0.03 0.78 0.37 -0.55 8.25 8.88 1uh6A13 ILE 29 HA 0.06 0.13 0.77 -0.75 4.18 4.39 1uh6A13 ILE 29 HB 0.05 -0.03 -0.11 -0.04 1.89 1.76 1uh6A13 ILE 29 HG12 0.01 -0.04 -0.23 -0.04 1.49 1.19 1uh6A13 ILE 29 HG13 0.03 0.03 -0.08 -0.04 1.21 1.16 1uh6A13 ILE 29 HG23 0.02 0.01 -0.30 -0.04 0.93 0.63 1uh6A13 ILE 29 HD13 0.03 0.00 -0.38 -0.04 0.88 0.49 1uh6A13 GLU 30 H 0.11 0.16 0.15 -0.55 8.60 8.48 1uh6A13 GLU 30 HA 0.06 0.20 0.84 -0.75 4.29 4.65 1uh6A13 GLU 30 HB2 0.21 -0.01 0.01 -0.04 2.09 2.26 1uh6A13 GLU 30 HB3 0.24 -0.01 0.05 -0.04 1.99 2.23 1uh6A13 GLU 30 HG2 0.13 -0.00 -0.18 -0.04 2.34 2.24 1uh6A13 GLU 30 HG3 0.06 0.15 -0.08 -0.04 2.34 2.44 1uh6A13 VAL 31 H 0.06 0.52 0.35 -0.55 8.24 8.62 1uh6A13 VAL 31 HA 0.07 0.13 0.99 -0.75 4.13 4.57 1uh6A13 VAL 31 HB 0.07 -0.01 -0.01 -0.04 2.12 2.13 1uh6A13 VAL 31 HG13 0.08 0.00 -0.19 -0.04 0.97 0.82 1uh6A13 VAL 31 HG23 0.05 0.00 0.01 -0.04 0.95 0.97 1uh6A13 VAL 32 H 0.04 0.53 0.27 -0.55 8.24 8.54 1uh6A13 VAL 32 HA 0.02 0.19 0.92 -0.75 4.13 4.51 1uh6A13 VAL 32 HB 0.02 0.11 0.15 -0.04 2.12 2.36 1uh6A13 VAL 32 HG13 0.00 -0.03 -0.18 -0.04 0.97 0.71 1uh6A13 VAL 32 HG23 0.04 0.03 -0.32 -0.04 0.95 0.66 1uh6A13 CYS 33 H -0.00 0.45 0.15 -0.55 8.50 8.55 1uh6A13 CYS 33 HA -0.08 0.29 0.99 -0.75 4.58 5.03 1uh6A13 CYS 33 HB2 -0.01 0.00 0.18 -0.04 2.97 3.10 1uh6A13 CYS 33 HB3 -0.08 0.00 -0.06 -0.04 2.97 2.80 1uh6A13 ASN 34 H -0.13 0.52 0.18 -0.55 8.53 8.56 1uh6A13 ASN 34 HA -0.08 0.00 0.55 -0.75 4.76 4.48 1uh6A13 ASN 34 HB2 -0.16 0.05 0.22 -0.04 2.88 2.95 1uh6A13 ASN 34 HB3 -0.13 0.06 0.07 -0.04 2.79 2.75 1uh6A13 ASN 34 HD21 -0.08 0.07 -0.04 -0.04 7.03 6.94 1uh6A13 ASN 34 HD22 -0.04 0.01 -0.05 -0.04 7.74 7.62 1uh6A13 ASP 35 H -0.07 0.21 0.27 -0.55 8.40 8.26 1uh6A13 ASP 35 HA -0.25 0.29 0.81 -0.75 4.63 4.71 1uh6A13 ASP 35 HB2 -0.24 -0.05 0.04 -0.04 2.71 2.42 1uh6A13 ASP 35 HB3 -0.10 0.03 -0.04 -0.04 2.70 2.56 1uh6A13 ARG 36 H -0.07 0.17 0.04 -0.55 8.46 8.04 1uh6A13 ARG 36 HA -0.01 0.20 0.82 -0.75 4.34 4.59 1uh6A13 ARG 36 HB2 0.08 0.02 0.23 -0.04 1.90 2.19 1uh6A13 ARG 36 HB3 0.02 0.03 0.14 -0.04 1.80 1.96 1uh6A13 ARG 36 HG2 -0.05 -0.01 -0.12 -0.04 1.67 1.45 1uh6A13 ARG 36 HG3 -0.02 -0.01 0.08 -0.04 1.67 1.68 1uh6A13 ARG 36 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1uh6A13 ARG 36 HD3 0.03 0.04 0.01 -0.04 3.22 3.26 1uh6A13 LEU 37 H 0.03 0.21 -0.41 -0.55 8.37 7.66 1uh6A13 LEU 37 HA 0.06 0.25 0.91 -0.75 4.35 4.82 1uh6A13 LEU 37 HB2 0.07 0.03 -0.01 -0.04 1.64 1.69 1uh6A13 LEU 37 HB3 0.05 0.03 0.06 -0.04 1.64 1.73 1uh6A13 LEU 37 HG 0.20 -0.09 -0.23 -0.04 1.64 1.48 1uh6A13 LEU 37 HD13 0.10 0.01 -0.05 -0.04 0.93 0.95 1uh6A13 LEU 37 HD23 0.04 0.04 0.04 -0.04 0.89 0.97 1uh6A13 GLY 38 H 0.01 0.08 -0.03 -0.55 8.43 7.94 1uh6A13 GLY 38 HA2 0.00 0.01 0.33 -0.51 4.01 3.85 1uh6A13 GLY 38 HA3 0.01 0.22 0.82 -0.51 4.01 4.55 1uh6A13 LYS 39 H 0.01 0.17 -0.29 -0.55 8.42 7.76 1uh6A13 LYS 39 HA 0.00 0.19 0.95 -0.75 4.32 4.71 1uh6A13 LYS 39 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 1uh6A13 LYS 39 HB3 0.01 0.01 -0.07 -0.04 1.79 1.69 1uh6A13 LYS 39 HG2 0.02 -0.10 -0.08 -0.04 1.46 1.26 1uh6A13 LYS 39 HG3 0.01 0.14 -0.09 -0.04 1.46 1.49 1uh6A13 LYS 39 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1uh6A13 LYS 39 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1uh6A13 LYS 39 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1uh6A13 LYS 39 HE3 0.02 -0.06 -0.05 -0.04 2.99 2.86 1uh6A13 LYS 40 H 0.00 0.11 0.13 -0.55 8.42 8.11 1uh6A13 LYS 40 HA -0.01 0.10 0.55 -0.75 4.32 4.20 1uh6A13 LYS 40 HB2 0.00 0.02 0.07 -0.04 1.87 1.92 1uh6A13 LYS 40 HB3 0.00 -0.03 -0.09 -0.04 1.79 1.63 1uh6A13 LYS 40 HG2 -0.03 -0.04 -0.18 -0.04 1.46 1.17 1uh6A13 LYS 40 HG3 -0.02 0.01 -0.07 -0.04 1.46 1.34 1uh6A13 LYS 40 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.59 1uh6A13 LYS 40 HD3 -0.02 0.02 -0.07 -0.04 1.68 1.57 1uh6A13 LYS 40 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.94 1uh6A13 LYS 40 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1uh6A13 VAL 41 H -0.00 0.24 0.12 -0.55 8.24 8.05 1uh6A13 VAL 41 HA 0.02 0.23 0.94 -0.75 4.13 4.57 1uh6A13 VAL 41 HB 0.02 -0.01 0.24 -0.04 2.12 2.32 1uh6A13 VAL 41 HG13 0.04 0.01 -0.16 -0.04 0.97 0.81 1uh6A13 VAL 41 HG23 0.04 0.04 -0.21 -0.04 0.95 0.78 1uh6A13 ARG 42 H 0.02 0.24 0.01 -0.55 8.46 8.18 1uh6A13 ARG 42 HA 0.03 0.42 0.98 -0.75 4.34 5.02 1uh6A13 ARG 42 HB2 0.03 -0.00 0.14 -0.04 1.90 2.03 1uh6A13 ARG 42 HB3 0.05 0.00 -0.03 -0.04 1.80 1.78 1uh6A13 ARG 42 HG2 0.06 0.06 -0.12 -0.04 1.67 1.63 1uh6A13 ARG 42 HG3 0.03 -0.15 -0.21 -0.04 1.67 1.30 1uh6A13 ARG 42 HD2 0.04 0.02 -0.04 -0.04 3.22 3.20 1uh6A13 ARG 42 HD3 0.09 0.01 -0.04 -0.04 3.22 3.24 1uh6A13 VAL 43 H 0.03 0.35 0.26 -0.55 8.24 8.33 1uh6A13 VAL 43 HA 0.01 0.21 0.94 -0.75 4.13 4.53 1uh6A13 VAL 43 HB 0.03 -0.04 -0.00 -0.04 2.12 2.07 1uh6A13 VAL 43 HG13 0.02 0.04 -0.12 -0.04 0.97 0.87 1uh6A13 VAL 43 HG23 0.03 0.04 -0.26 -0.04 0.95 0.72 1uh6A13 LYS 44 H -0.01 0.19 0.14 -0.55 8.42 8.19 1uh6A13 LYS 44 HA 0.01 0.10 0.74 -0.75 4.32 4.42 1uh6A13 LYS 44 HB2 -0.03 0.02 0.11 -0.04 1.87 1.93 1uh6A13 LYS 44 HB3 -0.02 0.02 -0.06 -0.04 1.79 1.69 1uh6A13 LYS 44 HG2 -0.04 -0.02 -0.13 -0.04 1.46 1.23 1uh6A13 LYS 44 HG3 -0.11 0.04 -0.08 -0.04 1.46 1.27 1uh6A13 LYS 44 HD2 -0.09 0.02 -0.07 -0.04 1.69 1.51 1uh6A13 LYS 44 HD3 -0.02 -0.01 -0.10 -0.04 1.68 1.51 1uh6A13 LYS 44 HE2 0.04 -0.04 -0.19 -0.04 2.99 2.77 1uh6A13 LYS 44 HE3 -0.07 -0.00 -0.11 -0.04 2.99 2.77 1uh6A13 CYS 45 H 0.02 0.48 0.28 -0.55 8.50 8.73 1uh6A13 CYS 45 HA 0.01 0.13 0.64 -0.75 4.58 4.61 1uh6A13 CYS 45 HB2 0.02 -0.01 0.08 -0.04 2.97 3.02 1uh6A13 CYS 45 HB3 0.02 0.07 -0.06 -0.04 2.97 2.96 1uh6A13 ASN 46 H 0.01 0.14 0.19 -0.55 8.53 8.33 1uh6A13 ASN 46 HA 0.01 0.38 1.16 -0.75 4.76 5.55 1uh6A13 ASN 46 HB2 -0.00 -0.03 0.05 -0.04 2.88 2.86 1uh6A13 ASN 46 HB3 -0.00 -0.20 0.02 -0.04 2.79 2.57 1uh6A13 ASN 46 HD21 -0.00 -0.06 -0.17 -0.04 7.03 6.76 1uh6A13 ASN 46 HD22 -0.00 0.06 -0.17 -0.04 7.74 7.58 1uh6A13 THR 47 H -0.01 0.45 0.20 -0.55 8.28 8.37 1uh6A13 THR 47 HA -0.01 -0.00 0.52 -0.75 4.39 4.14 1uh6A13 THR 47 HB -0.03 -0.07 0.11 -0.04 4.32 4.29 1uh6A13 THR 47 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.17 1uh6A13 ASP 48 H -0.01 -0.00 -0.24 -0.55 8.40 7.60 1uh6A13 ASP 48 HA -0.02 0.14 0.45 -0.75 4.63 4.45 1uh6A13 ASP 48 HB2 -0.01 0.09 0.15 -0.04 2.71 2.90 1uh6A13 ASP 48 HB3 -0.01 -0.05 0.01 -0.04 2.70 2.61 1uh6A13 ASP 49 H -0.01 0.13 -0.38 -0.55 8.40 7.59 1uh6A13 ASP 49 HA -0.02 0.10 0.60 -0.75 4.63 4.56 1uh6A13 ASP 49 HB2 0.00 0.10 0.10 -0.04 2.71 2.87 1uh6A13 ASP 49 HB3 -0.01 0.00 -0.01 -0.04 2.70 2.65 1uh6A13 THR 50 H -0.01 0.08 0.17 -0.55 8.28 7.97 1uh6A13 THR 50 HA -0.01 0.10 0.59 -0.75 4.39 4.31 1uh6A13 THR 50 HB 0.00 0.10 -0.20 -0.04 4.32 4.17 1uh6A13 THR 50 HG23 -0.00 0.04 -0.01 -0.04 1.22 1.21 1uh6A13 ILE 51 H 0.03 0.55 0.07 -0.55 8.25 8.35 1uh6A13 ILE 51 HA 0.11 -0.00 0.37 -0.75 4.18 3.90 1uh6A13 ILE 51 HB 0.11 0.12 0.35 -0.04 1.89 2.44 1uh6A13 ILE 51 HG12 0.10 0.17 0.14 -0.04 1.49 1.87 1uh6A13 ILE 51 HG13 0.27 0.05 0.01 -0.04 1.21 1.49 1uh6A13 ILE 51 HG23 0.19 -0.04 -0.06 -0.04 0.93 0.98 1uh6A13 ILE 51 HD13 0.24 -0.05 -0.02 -0.04 0.88 1.01 1uh6A13 GLY 52 H 0.09 0.36 -0.12 -0.55 8.43 8.21 1uh6A13 GLY 52 HA2 0.26 0.09 0.40 -0.51 4.01 4.24 1uh6A13 GLY 52 HA3 0.07 0.06 0.31 -0.51 4.01 3.94 1uh6A13 ASP 53 H -0.02 0.08 -0.10 -0.55 8.40 7.81 1uh6A13 ASP 53 HA -0.12 0.05 0.34 -0.75 4.63 4.14 1uh6A13 ASP 53 HB2 -0.02 -0.01 0.15 -0.04 2.71 2.79 1uh6A13 ASP 53 HB3 -0.04 0.03 -0.02 -0.04 2.70 2.63 1uh6A13 LEU 54 H 0.04 0.61 -0.36 -0.55 8.37 8.11 1uh6A13 LEU 54 HA 0.03 0.01 0.37 -0.75 4.35 4.01 1uh6A13 LEU 54 HB2 0.05 -0.02 -0.08 -0.04 1.64 1.55 1uh6A13 LEU 54 HB3 0.08 0.08 0.14 -0.04 1.64 1.90 1uh6A13 LEU 54 HG 0.08 -0.02 -0.10 -0.04 1.64 1.56 1uh6A13 LEU 54 HD13 0.10 -0.02 -0.26 -0.04 0.93 0.70 1uh6A13 LEU 54 HD23 0.05 -0.03 -0.14 -0.04 0.89 0.73 1uh6A13 LYS 55 H 0.12 0.93 0.18 -0.55 8.42 9.10 1uh6A13 LYS 55 HA 0.13 -0.08 0.32 -0.75 4.32 3.94 1uh6A13 LYS 55 HB2 0.31 0.08 0.21 -0.04 1.87 2.43 1uh6A13 LYS 55 HB3 0.24 -0.02 0.10 -0.04 1.79 2.07 1uh6A13 LYS 55 HG2 0.14 -0.09 0.02 -0.04 1.46 1.49 1uh6A13 LYS 55 HG3 0.16 0.07 0.13 -0.04 1.46 1.78 1uh6A13 LYS 55 HD2 0.22 -0.12 -0.15 -0.04 1.69 1.59 1uh6A13 LYS 55 HD3 0.21 0.13 0.10 -0.04 1.68 2.08 1uh6A13 LYS 55 HE2 0.11 0.02 0.05 -0.04 2.99 3.13 1uh6A13 LYS 55 HE3 0.16 -0.04 0.04 -0.04 2.99 3.11 1uh6A13 LYS 56 H 0.11 0.61 -0.37 -0.55 8.42 8.22 1uh6A13 LYS 56 HA 0.21 -0.13 0.33 -0.75 4.32 3.98 1uh6A13 LYS 56 HB2 -0.08 0.26 0.17 -0.04 1.87 2.17 1uh6A13 LYS 56 HB3 -0.09 -0.03 0.00 -0.04 1.79 1.62 1uh6A13 LYS 56 HG2 -0.57 -0.09 0.03 -0.04 1.46 0.78 1uh6A13 LYS 56 HG3 -0.25 0.09 0.05 -0.04 1.46 1.30 1uh6A13 LYS 56 HD2 -0.47 -0.07 -0.27 -0.04 1.69 0.83 1uh6A13 LYS 56 HD3 -0.34 0.01 -0.01 -0.04 1.68 1.29 1uh6A13 LYS 56 HE2 -0.82 0.01 -0.03 -0.04 2.99 2.11 1uh6A13 LYS 56 HE3 -2.19 -0.03 -0.06 -0.04 2.99 0.67 1uh6A13 LEU 57 H 0.03 0.52 -0.04 -0.55 8.37 8.34 1uh6A13 LEU 57 HA 0.02 0.00 0.39 -0.75 4.35 4.00 1uh6A13 LEU 57 HB2 0.03 0.19 0.25 -0.04 1.64 2.07 1uh6A13 LEU 57 HB3 0.02 -0.07 0.02 -0.04 1.64 1.57 1uh6A13 LEU 57 HG -0.00 0.09 0.11 -0.04 1.64 1.80 1uh6A13 LEU 57 HD13 0.00 -0.03 0.05 -0.04 0.93 0.92 1uh6A13 LEU 57 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.87 1uh6A13 ILE 58 H 0.07 0.40 -0.12 -0.55 8.25 8.05 1uh6A13 ILE 58 HA 0.05 -0.01 0.33 -0.75 4.18 3.80 1uh6A13 ILE 58 HB 0.10 0.16 0.15 -0.04 1.89 2.26 1uh6A13 ILE 58 HG12 0.05 0.00 -0.04 -0.04 1.49 1.46 1uh6A13 ILE 58 HG13 0.06 0.00 -0.05 -0.04 1.21 1.18 1uh6A13 ILE 58 HG23 0.10 -0.03 -0.14 -0.04 0.93 0.82 1uh6A13 ILE 58 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.77 1uh6A13 ALA 59 H 0.12 0.68 -0.08 -0.55 8.40 8.57 1uh6A13 ALA 59 HA 0.08 -0.23 0.20 -0.75 4.34 3.64 1uh6A13 ALA 59 HB3 0.15 -0.01 -0.45 -0.04 1.41 1.06 1uh6A13 ALA 60 H 0.07 0.41 -0.75 -0.55 8.40 7.57 1uh6A13 ALA 60 HA 0.04 0.02 0.56 -0.75 4.34 4.21 1uh6A13 ALA 60 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 1uh6A13 GLN 61 H 0.04 0.59 0.27 -0.55 8.47 8.83 1uh6A13 GLN 61 HA 0.02 0.04 0.50 -0.75 4.36 4.16 1uh6A13 GLN 61 HB2 0.03 -0.05 0.12 -0.04 2.15 2.22 1uh6A13 GLN 61 HB3 0.02 -0.05 -0.05 -0.04 2.02 1.90 1uh6A13 GLN 61 HG2 0.01 0.01 -0.03 -0.04 2.40 2.36 1uh6A13 GLN 61 HG3 0.02 -0.11 -0.06 -0.04 2.39 2.20 1uh6A13 GLN 61 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.86 1uh6A13 GLN 61 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 1uh6A13 THR 62 H 0.04 0.90 0.08 -0.55 8.28 8.75 1uh6A13 THR 62 HA 0.02 0.10 0.58 -0.75 4.39 4.34 1uh6A13 THR 62 HB 0.04 -0.02 -0.04 -0.04 4.32 4.26 1uh6A13 THR 62 HG23 0.08 0.00 -0.07 -0.04 1.22 1.18 1uh6A13 GLY 63 H 0.03 0.28 -0.05 -0.55 8.43 8.14 1uh6A13 GLY 63 HA2 0.01 0.08 0.33 -0.51 4.01 3.92 1uh6A13 GLY 63 HA3 -0.01 0.11 0.85 -0.51 4.01 4.45 1uh6A13 THR 64 H -0.00 -0.13 0.08 -0.55 8.28 7.67 1uh6A13 THR 64 HA -0.07 0.15 0.55 -0.75 4.39 4.27 1uh6A13 THR 64 HB -0.11 -0.08 0.12 -0.04 4.32 4.21 1uh6A13 THR 64 HG23 -0.34 0.02 -0.08 -0.04 1.22 0.77 1uh6A13 ARG 65 H -0.03 0.14 0.12 -0.55 8.46 8.14 1uh6A13 ARG 65 HA 0.08 0.31 0.88 -0.75 4.34 4.85 1uh6A13 ARG 65 HB2 -0.05 0.04 0.09 -0.04 1.90 1.93 1uh6A13 ARG 65 HB3 -0.11 -0.21 -0.07 -0.04 1.80 1.37 1uh6A13 ARG 65 HG2 -0.02 -0.00 -0.01 -0.04 1.67 1.60 1uh6A13 ARG 65 HG3 0.03 0.13 -0.03 -0.04 1.67 1.76 1uh6A13 ARG 65 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1uh6A13 ARG 65 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 1uh6A13 TRP 66 H 0.34 0.29 0.11 -0.55 7.97 8.16 1uh6A13 TRP 66 HA 0.04 0.11 0.20 -0.75 4.62 4.23 1uh6A13 TRP 66 HB2 0.03 0.02 -0.01 -0.04 3.23 3.23 1uh6A13 TRP 66 HB3 0.03 0.10 0.09 -0.04 3.23 3.40 1uh6A13 TRP 66 HD1 0.02 0.04 0.03 -0.04 7.22 7.27 1uh6A13 TRP 66 HE1 0.02 0.03 -0.03 -0.04 10.20 10.17 1uh6A13 TRP 66 HE3 0.04 0.02 -0.01 -0.04 7.59 7.61 1uh6A13 TRP 66 HZ2 0.02 0.02 -0.04 -0.04 7.44 7.41 1uh6A13 TRP 66 HZ3 0.04 -0.06 -0.00 -0.04 7.13 7.06 1uh6A13 TRP 66 HH2 0.03 -0.01 -0.03 -0.04 7.19 7.14 1uh6A13 ASN 67 H -0.46 0.02 -0.59 -0.55 8.53 6.95 1uh6A13 ASN 67 HA -0.77 0.22 0.72 -0.75 4.76 4.18 1uh6A13 ASN 67 HB2 -0.52 0.03 0.13 -0.04 2.88 2.48 1uh6A13 ASN 67 HB3 -1.13 -0.01 0.00 -0.04 2.79 1.62 1uh6A13 ASN 67 HD21 -0.34 -0.01 -0.02 -0.04 7.03 6.61 1uh6A13 ASN 67 HD22 -0.13 0.05 -0.04 -0.04 7.74 7.58 1uh6A13 LYS 68 H -0.08 0.75 -0.44 -0.55 8.42 8.09 1uh6A13 LYS 68 HA -0.02 0.13 0.82 -0.75 4.32 4.49 1uh6A13 LYS 68 HB2 -0.04 -0.08 0.16 -0.04 1.87 1.87 1uh6A13 LYS 68 HB3 0.00 -0.03 0.27 -0.04 1.79 1.99 1uh6A13 LYS 68 HG2 -0.07 0.24 -0.10 -0.04 1.46 1.48 1uh6A13 LYS 68 HG3 -0.07 -0.03 -0.13 -0.04 1.46 1.19 1uh6A13 LYS 68 HD2 -0.04 0.04 0.04 -0.04 1.69 1.69 1uh6A13 LYS 68 HD3 -0.01 -0.17 0.07 -0.04 1.68 1.53 1uh6A13 LYS 68 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.92 1uh6A13 LYS 68 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.89 1uh6A13 ILE 69 H 0.02 0.24 -0.21 -0.55 8.25 7.75 1uh6A13 ILE 69 HA 0.17 0.23 0.92 -0.75 4.18 4.74 1uh6A13 ILE 69 HB 0.14 0.02 0.09 -0.04 1.89 2.09 1uh6A13 ILE 69 HG12 0.28 0.02 -0.16 -0.04 1.49 1.59 1uh6A13 ILE 69 HG13 0.14 0.01 -0.69 -0.04 1.21 0.64 1uh6A13 ILE 69 HG23 0.09 -0.02 -0.15 -0.04 0.93 0.81 1uh6A13 ILE 69 HD13 0.15 -0.04 -0.22 -0.04 0.88 0.74 1uh6A13 VAL 70 H 0.06 1.11 0.30 -0.55 8.24 9.16 1uh6A13 VAL 70 HA 0.06 0.12 0.91 -0.75 4.13 4.47 1uh6A13 VAL 70 HB 0.12 0.07 0.03 -0.04 2.12 2.30 1uh6A13 VAL 70 HG13 0.12 -0.01 -0.23 -0.04 0.97 0.81 1uh6A13 VAL 70 HG23 0.04 -0.00 -0.20 -0.04 0.95 0.75 1uh6A13 LEU 71 H 0.05 0.21 0.14 -0.55 8.37 8.23 1uh6A13 LEU 71 HA -0.15 0.46 0.97 -0.75 4.35 4.88 1uh6A13 LEU 71 HB2 0.10 0.01 0.14 -0.04 1.64 1.85 1uh6A13 LEU 71 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.54 1uh6A13 LEU 71 HG 0.03 -0.03 -0.23 -0.04 1.64 1.37 1uh6A13 LEU 71 HD13 0.10 -0.01 -0.09 -0.04 0.93 0.89 1uh6A13 LEU 71 HD23 -0.10 0.00 -0.25 -0.04 0.89 0.50 1uh6A13 LYS 72 H -0.26 0.67 0.35 -0.55 8.42 8.63 1uh6A13 LYS 72 HA -0.35 0.21 1.06 -0.75 4.32 4.49 1uh6A13 LYS 72 HB2 0.09 0.02 -0.05 -0.04 1.87 1.88 1uh6A13 LYS 72 HB3 -0.02 -0.00 -0.05 -0.04 1.79 1.68 1uh6A13 LYS 72 HG2 0.03 -0.03 -0.14 -0.04 1.46 1.28 1uh6A13 LYS 72 HG3 0.05 -0.10 -0.68 -0.04 1.46 0.69 1uh6A13 LYS 72 HD2 0.20 0.02 -0.21 -0.04 1.69 1.67 1uh6A13 LYS 72 HD3 0.10 0.03 -0.17 -0.04 1.68 1.59 1uh6A13 LYS 72 HE2 0.05 -0.05 -0.17 -0.04 2.99 2.79 1uh6A13 LYS 72 HE3 0.03 -0.01 -0.14 -0.04 2.99 2.83 1uh6A13 LYS 73 H -0.21 0.57 0.20 -0.55 8.42 8.42 1uh6A13 LYS 73 HA -0.09 0.14 0.98 -0.75 4.32 4.59 1uh6A13 LYS 73 HB2 -0.72 0.01 -0.15 -0.04 1.87 0.97 1uh6A13 LYS 73 HB3 -0.05 -0.02 0.16 -0.04 1.79 1.83 1uh6A13 LYS 73 HG2 0.13 0.01 -0.00 -0.04 1.46 1.56 1uh6A13 LYS 73 HG3 0.32 0.02 0.01 -0.04 1.46 1.76 1uh6A13 LYS 73 HD2 -0.05 0.02 0.11 -0.04 1.69 1.72 1uh6A13 LYS 73 HD3 0.16 -0.04 -0.05 -0.04 1.68 1.71 1uh6A13 LYS 73 HE2 0.13 -0.12 -0.02 -0.04 2.99 2.94 1uh6A13 LYS 73 HE3 0.16 -0.02 0.02 -0.04 2.99 3.10 1uh6A13 TRP 74 H 0.00 0.21 0.05 -0.55 7.97 7.69 1uh6A13 TRP 74 HA -0.07 0.07 0.41 -0.75 4.62 4.27 1uh6A13 TRP 74 HB2 0.02 0.14 -0.01 -0.04 3.23 3.34 1uh6A13 TRP 74 HB3 0.04 0.04 0.10 -0.04 3.23 3.37 1uh6A13 TRP 74 HD1 -0.04 -0.08 -0.09 -0.04 7.22 6.96 1uh6A13 TRP 74 HE1 -0.02 0.03 0.02 -0.04 10.20 10.19 1uh6A13 TRP 74 HE3 0.04 0.01 -0.00 -0.04 7.59 7.59 1uh6A13 TRP 74 HZ2 -0.00 0.01 0.01 -0.04 7.44 7.41 1uh6A13 TRP 74 HZ3 0.02 0.00 0.00 -0.04 7.13 7.11 1uh6A13 TRP 74 HH2 0.00 0.00 0.00 -0.04 7.19 7.16 1uh6A13 TYR 75 H 0.33 0.45 0.42 -0.55 8.29 8.94 1uh6A13 TYR 75 HA 0.08 0.15 0.63 -0.75 4.56 4.66 1uh6A13 TYR 75 HB2 0.16 -0.05 -0.06 -0.04 3.06 3.07 1uh6A13 TYR 75 HB3 0.08 0.00 0.17 -0.04 2.98 3.20 1uh6A13 TYR 75 HD2 0.09 -0.03 0.00 -0.04 7.15 7.17 1uh6A13 TYR 75 HE2 0.03 -0.01 -0.00 -0.04 6.85 6.82 1uh6A13 THR 76 H 0.11 0.21 -0.01 -0.55 8.28 8.05 1uh6A13 THR 76 HA 0.14 0.20 0.98 -0.75 4.39 4.95 1uh6A13 THR 76 HB 0.11 0.01 0.16 -0.04 4.32 4.57 1uh6A13 THR 76 HG23 0.18 0.03 -0.04 -0.04 1.22 1.34 1uh6A13 ILE 77 H 0.14 0.21 0.15 -0.55 8.25 8.20 1uh6A13 ILE 77 HA 0.07 0.18 0.90 -0.75 4.18 4.57 1uh6A13 ILE 77 HB 0.12 -0.01 0.11 -0.04 1.89 2.07 1uh6A13 ILE 77 HG12 0.07 0.03 -0.10 -0.04 1.49 1.46 1uh6A13 ILE 77 HG13 0.08 -0.01 -0.34 -0.04 1.21 0.90 1uh6A13 ILE 77 HG23 0.11 -0.00 -0.21 -0.04 0.93 0.80 1uh6A13 ILE 77 HD13 0.09 0.01 -0.05 -0.04 0.88 0.89 1uh6A13 PHE 78 H 0.19 0.49 0.26 -0.55 8.34 8.73 1uh6A13 PHE 78 HA 0.17 0.06 0.78 -0.75 4.62 4.87 1uh6A13 PHE 78 HB2 0.03 0.30 0.28 -0.04 3.15 3.72 1uh6A13 PHE 78 HB3 0.14 0.02 0.07 -0.04 3.06 3.25 1uh6A13 PHE 78 HD2 -0.13 -0.05 -0.36 -0.04 7.28 6.70 1uh6A13 PHE 78 HE2 -0.27 -0.02 -0.12 -0.04 7.38 6.93 1uh6A13 PHE 78 HZ -0.26 0.02 -0.08 -0.04 7.32 6.96 1uh6A13 LYS 79 H 0.23 0.17 0.18 -0.55 8.42 8.45 1uh6A13 LYS 79 HA 0.13 0.11 0.38 -0.75 4.32 4.20 1uh6A13 LYS 79 HB2 -0.17 0.02 0.15 -0.04 1.87 1.83 1uh6A13 LYS 79 HB3 0.01 -0.20 0.18 -0.04 1.79 1.75 1uh6A13 LYS 79 HG2 0.13 0.07 0.02 -0.04 1.46 1.64 1uh6A13 LYS 79 HG3 0.10 0.06 0.07 -0.04 1.46 1.65 1uh6A13 LYS 79 HD2 0.23 -0.03 0.06 -0.04 1.69 1.91 1uh6A13 LYS 79 HD3 0.14 -0.02 0.06 -0.04 1.68 1.82 1uh6A13 LYS 79 HE2 0.11 0.02 -0.00 -0.04 2.99 3.07 1uh6A13 LYS 79 HE3 0.12 0.04 0.02 -0.04 2.99 3.13 1uh6A13 ASP 80 H 0.13 0.17 0.23 -0.55 8.40 8.38 1uh6A13 ASP 80 HA 0.14 0.17 0.69 -0.75 4.63 4.88 1uh6A13 ASP 80 HB2 0.19 0.04 0.04 -0.04 2.71 2.94 1uh6A13 ASP 80 HB3 0.24 -0.06 0.14 -0.04 2.70 2.98 1uh6A13 HIS 81 H 0.08 0.04 0.01 -0.55 8.41 7.99 1uh6A13 HIS 81 HA 0.02 0.16 0.65 -0.75 4.63 4.70 1uh6A13 HIS 81 HB2 0.01 0.06 0.12 -0.04 3.26 3.41 1uh6A13 HIS 81 HB3 0.04 -0.03 0.09 -0.04 3.20 3.26 1uh6A13 HIS 81 HD2 0.04 -0.03 0.04 -0.04 6.97 6.97 1uh6A13 HIS 81 HE1 -0.04 0.04 -0.06 -0.04 7.75 7.65 1uh6A13 VAL 82 H -0.28 0.02 -0.51 -0.55 8.24 6.92 1uh6A13 VAL 82 HA -0.34 0.16 0.80 -0.75 4.13 3.99 1uh6A13 VAL 82 HB -0.31 0.03 0.08 -0.04 2.12 1.88 1uh6A13 VAL 82 HG13 -1.11 0.07 -0.05 -0.04 0.97 -0.17 1uh6A13 VAL 82 HG23 -0.75 -0.03 -0.04 -0.04 0.95 0.10 1uh6A13 SER 83 H -0.20 0.17 0.15 -0.55 8.46 8.03 1uh6A13 SER 83 HA -0.06 0.05 0.80 -0.75 4.49 4.53 1uh6A13 SER 83 HB2 -0.05 0.09 0.17 -0.04 3.95 4.12 1uh6A13 SER 83 HB3 -0.05 0.01 -0.23 -0.04 3.93 3.62 1uh6A13 LEU 84 H -0.03 0.40 0.20 -0.55 8.37 8.40 1uh6A13 LEU 84 HA 0.03 0.10 0.45 -0.75 4.35 4.18 1uh6A13 LEU 84 HB2 -0.00 0.01 0.01 -0.04 1.64 1.61 1uh6A13 LEU 84 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.56 1uh6A13 LEU 84 HG 0.05 0.03 -0.14 -0.04 1.64 1.54 1uh6A13 LEU 84 HD13 0.08 -0.03 -0.15 -0.04 0.93 0.79 1uh6A13 LEU 84 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1uh6A13 GLY 85 H -0.06 0.26 0.03 -0.55 8.43 8.12 1uh6A13 GLY 85 HA2 -0.06 0.08 0.37 -0.51 4.01 3.89 1uh6A13 GLY 85 HA3 -0.06 0.16 0.30 -0.51 4.01 3.89 1uh6A13 ASP 86 H -0.18 0.05 -0.70 -0.55 8.40 7.01 1uh6A13 ASP 86 HA -0.15 0.17 0.47 -0.75 4.63 4.36 1uh6A13 ASP 86 HB2 -0.58 0.24 0.10 -0.04 2.71 2.42 1uh6A13 ASP 86 HB3 -0.47 0.01 -0.01 -0.04 2.70 2.19 1uh6A13 TYR 87 H -0.21 0.22 -0.09 -0.55 8.29 7.65 1uh6A13 TYR 87 HA -0.11 0.14 0.57 -0.75 4.56 4.40 1uh6A13 TYR 87 HB2 -0.24 -0.02 0.09 -0.04 3.06 2.85 1uh6A13 TYR 87 HB3 -0.20 -0.02 0.05 -0.04 2.98 2.78 1uh6A13 TYR 87 HD2 -0.39 0.03 -0.08 -0.04 7.15 6.67 1uh6A13 TYR 87 HE2 -0.34 0.03 -0.04 -0.04 6.85 6.46 1uh6A13 GLU 88 H -0.04 0.10 -0.64 -0.55 8.60 7.47 1uh6A13 GLU 88 HA -0.07 -0.02 0.26 -0.75 4.29 3.71 1uh6A13 GLU 88 HB2 -0.00 0.04 -0.38 -0.04 2.09 1.71 1uh6A13 GLU 88 HB3 -0.05 -0.06 0.19 -0.04 1.99 2.03 1uh6A13 GLU 88 HG2 -0.05 0.00 0.06 -0.04 2.34 2.31 1uh6A13 GLU 88 HG3 -0.03 0.09 -0.07 -0.04 2.34 2.29 1uh6A13 ILE 89 H -0.00 0.17 -0.25 -0.55 8.25 7.62 1uh6A13 ILE 89 HA 0.05 0.12 0.30 -0.75 4.18 3.90 1uh6A13 ILE 89 HB 0.04 -0.09 -0.07 -0.04 1.89 1.72 1uh6A13 ILE 89 HG12 0.11 0.02 -0.05 -0.04 1.49 1.53 1uh6A13 ILE 89 HG13 0.08 0.03 -0.15 -0.04 1.21 1.14 1uh6A13 ILE 89 HG23 0.10 0.01 -0.03 -0.04 0.93 0.98 1uh6A13 ILE 89 HD13 0.10 -0.03 -0.05 -0.04 0.88 0.86 1uh6A13 HIS 90 H 0.15 0.13 0.12 -0.55 8.41 8.26 1uh6A13 HIS 90 HA 0.04 0.21 0.90 -0.75 4.63 5.03 1uh6A13 HIS 90 HB2 0.04 -0.04 -0.01 -0.04 3.26 3.22 1uh6A13 HIS 90 HB3 0.04 0.07 -0.07 -0.04 3.20 3.20 1uh6A13 HIS 90 HD2 0.03 -0.00 -0.07 -0.04 6.97 6.89 1uh6A13 HIS 90 HE1 0.02 -0.09 0.02 -0.04 7.75 7.66 1uh6A13 ASP 91 H 0.14 0.18 0.09 -0.55 8.40 8.26 1uh6A13 ASP 91 HA 0.09 -0.01 0.41 -0.75 4.63 4.36 1uh6A13 ASP 91 HB2 0.08 -0.05 0.17 -0.04 2.71 2.87 1uh6A13 ASP 91 HB3 0.07 0.04 0.22 -0.04 2.70 2.99 1uh6A13 GLY 92 H 0.09 0.45 0.49 -0.55 8.43 8.90 1uh6A13 GLY 92 HA2 0.06 -0.01 0.28 -0.51 4.01 3.83 1uh6A13 GLY 92 HA3 0.05 0.14 0.87 -0.51 4.01 4.56 1uh6A13 MET 93 H 0.09 0.11 0.33 -0.55 8.47 8.45 1uh6A13 MET 93 HA 0.08 0.12 0.55 -0.75 4.52 4.53 1uh6A13 MET 93 HB2 0.12 0.09 0.19 -0.04 2.15 2.50 1uh6A13 MET 93 HB3 0.10 -0.10 0.10 -0.04 2.03 2.09 1uh6A13 MET 93 HG2 0.15 -0.03 -0.05 -0.04 2.63 2.67 1uh6A13 MET 93 HG3 0.10 0.01 -0.16 -0.04 2.56 2.47 1uh6A13 MET 93 HE3 0.14 0.01 -0.01 -0.04 2.10 2.20 1uh6A13 ASN 94 H 0.07 0.19 0.16 -0.55 8.53 8.41 1uh6A13 ASN 94 HA 0.01 0.32 1.20 -0.75 4.76 5.55 1uh6A13 ASN 94 HB2 0.04 -0.03 0.20 -0.04 2.88 3.05 1uh6A13 ASN 94 HB3 -0.02 0.00 0.04 -0.04 2.79 2.78 1uh6A13 ASN 94 HD21 0.04 -0.08 -0.23 -0.04 7.03 6.72 1uh6A13 ASN 94 HD22 0.03 0.03 -0.15 -0.04 7.74 7.61 1uh6A13 LEU 95 H -0.02 0.57 0.31 -0.55 8.37 8.68 1uh6A13 LEU 95 HA -0.11 0.16 0.92 -0.75 4.35 4.56 1uh6A13 LEU 95 HB2 -0.06 -0.04 -0.03 -0.04 1.64 1.47 1uh6A13 LEU 95 HB3 -0.23 0.06 0.01 -0.04 1.64 1.44 1uh6A13 LEU 95 HG 0.20 -0.01 -0.11 -0.04 1.64 1.68 1uh6A13 LEU 95 HD13 0.10 0.01 -0.20 -0.04 0.93 0.81 1uh6A13 LEU 95 HD23 0.08 -0.04 -0.23 -0.04 0.89 0.66 1uh6A13 GLU 96 H -0.28 1.01 0.47 -0.55 8.60 9.26 1uh6A13 GLU 96 HA -0.39 0.09 0.68 -0.75 4.29 3.91 1uh6A13 GLU 96 HB2 -0.26 -0.10 0.10 -0.04 2.09 1.79 1uh6A13 GLU 96 HB3 -0.76 0.08 -0.01 -0.04 1.99 1.26 1uh6A13 GLU 96 HG2 -0.23 0.01 0.03 -0.04 2.34 2.11 1uh6A13 GLU 96 HG3 -0.16 -0.24 -0.03 -0.04 2.34 1.86 1uh6A13 LEU 97 H -0.48 0.38 0.28 -0.55 8.37 7.99 1uh6A13 LEU 97 HA -0.34 0.14 0.70 -0.75 4.35 4.09 1uh6A13 LEU 97 HB2 -0.22 -0.15 -0.34 -0.04 1.64 0.89 1uh6A13 LEU 97 HB3 -0.32 0.15 -0.61 -0.04 1.64 0.81 1uh6A13 LEU 97 HG -0.20 -0.01 -0.10 -0.04 1.64 1.30 1uh6A13 LEU 97 HD13 -0.03 0.03 -0.14 -0.04 0.93 0.74 1uh6A13 LEU 97 HD23 -0.72 -0.03 -0.22 -0.04 0.89 -0.13 1uh6A13 TYR 98 H -0.20 0.25 0.23 -0.55 8.29 8.01 1uh6A13 TYR 98 HA -0.30 0.08 0.73 -0.75 4.56 4.32 1uh6A13 TYR 98 HB2 -0.10 0.03 0.06 -0.04 3.06 3.01 1uh6A13 TYR 98 HB3 -0.09 0.03 -0.07 -0.04 2.98 2.81 1uh6A13 TYR 98 HD2 -0.13 -0.04 -0.00 -0.04 7.15 6.93 1uh6A13 TYR 98 HE2 -0.14 -0.05 -0.06 -0.04 6.85 6.56 1uh6A13 TYR 99 H -0.03 0.17 0.16 -0.55 8.29 8.03 1uh6A13 TYR 99 HA 0.03 0.35 0.84 -0.75 4.56 5.01 1uh6A13 TYR 99 HB2 0.02 0.01 0.13 -0.04 3.06 3.18 1uh6A13 TYR 99 HB3 0.01 0.04 0.07 -0.04 2.98 3.06 1uh6A13 TYR 99 HD2 0.02 0.22 0.06 -0.04 7.15 7.41 1uh6A13 TYR 99 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.72 1uh6A13 GLN 100 H 0.11 0.11 0.04 -0.55 8.47 8.19 1uh6A13 GLN 100 HA 0.03 0.18 0.39 -0.75 4.36 4.21 1uh6A13 GLN 100 HB2 -0.01 0.03 0.17 -0.04 2.15 2.29 1uh6A13 GLN 100 HB3 -0.01 0.03 0.07 -0.04 2.02 2.06 1uh6A13 GLN 100 HG2 0.03 -0.06 -0.25 -0.04 2.40 2.08 1uh6A13 GLN 100 HG3 -0.02 0.11 -0.07 -0.04 2.39 2.36 1uh6A13 GLN 100 HE21 -0.03 0.03 -0.06 -0.04 6.97 6.87 1uh6A13 GLN 100 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.57