============================================================================= 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 -10.075 -10.973 -40.695 -99.200 -91.000 HIS 7 0.900 -7.908 -7.389 -42.346 -99.200 -91.000 HIS 8 0.900 -5.729 -10.442 -35.763 -99.200 -91.000 HIS 9 0.900 -0.183 -3.734 -37.323 -99.200 -91.000 HIS 10 0.900 3.150 -6.855 -35.797 -99.200 -91.000 HIS 11 0.900 -2.109 -2.830 -30.321 -99.200 -91.000 TRP 66 1.040 -1.617 -7.346 -7.164 -99.200 -91.000 TRP6 66 1.020 -2.974 -5.648 -8.051 -99.200 -91.000 TRP 74 1.040 -8.100 8.884 12.636 -99.200 -91.000 TRP6 74 1.020 -9.490 9.745 14.322 -99.200 -91.000 TYR 75 0.840 -15.460 5.804 10.969 -99.200 -91.000 PHE 78 1.000 -5.083 7.131 2.514 -99.200 -91.000 HIS 81 0.900 -9.214 6.809 -7.942 -99.200 -91.000 TYR 87 0.840 -6.074 9.995 -0.544 -99.200 -91.000 HIS 90 0.900 3.172 15.973 4.905 -99.200 -91.000 TYR 98 0.840 -8.310 -2.821 8.543 -99.200 -91.000 TYR 99 0.840 -3.161 -8.445 5.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uh6A16 MET 1 HA -0.00 -0.07 0.20 -0.75 4.52 3.90 1uh6A16 MET 1 HB2 -0.00 -0.02 0.03 -0.04 2.15 2.13 1uh6A16 MET 1 HB3 -0.00 -0.02 -0.15 -0.04 2.03 1.83 1uh6A16 MET 1 HG2 -0.00 -0.01 0.05 -0.04 2.63 2.63 1uh6A16 MET 1 HG3 -0.00 -0.00 0.02 -0.04 2.56 2.53 1uh6A16 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 1uh6A16 LYS 2 H -0.00 0.21 0.13 -0.55 8.42 8.20 1uh6A16 LYS 2 HA 0.00 0.11 0.72 -0.75 4.32 4.39 1uh6A16 LYS 2 HB2 -0.00 -0.06 -0.04 -0.04 1.87 1.73 1uh6A16 LYS 2 HB3 -0.00 0.07 0.03 -0.04 1.79 1.85 1uh6A16 LYS 2 HG2 0.00 0.00 0.14 -0.04 1.46 1.56 1uh6A16 LYS 2 HG3 -0.00 0.14 -0.42 -0.04 1.46 1.14 1uh6A16 LYS 2 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 1uh6A16 LYS 2 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1uh6A16 LYS 2 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1uh6A16 LYS 2 HE3 -0.00 0.01 -0.11 -0.04 2.99 2.85 1uh6A16 GLY 3 H 0.00 0.13 0.14 -0.55 8.43 8.16 1uh6A16 GLY 3 HA2 -0.00 0.05 0.57 -0.51 4.01 4.13 1uh6A16 GLY 3 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 1uh6A16 SER 4 H 0.00 0.12 0.13 -0.55 8.46 8.16 1uh6A16 SER 4 HA 0.01 0.07 0.42 -0.75 4.49 4.23 1uh6A16 SER 4 HB2 -0.01 -0.04 -0.26 -0.04 3.95 3.61 1uh6A16 SER 4 HB3 -0.00 -0.04 -0.05 -0.04 3.93 3.80 1uh6A16 SER 5 H -0.02 0.08 0.14 -0.55 8.46 8.11 1uh6A16 SER 5 HA -0.09 0.05 0.35 -0.75 4.49 4.04 1uh6A16 SER 5 HB2 -0.05 -0.01 0.11 -0.04 3.95 3.95 1uh6A16 SER 5 HB3 -0.11 0.03 -0.06 -0.04 3.93 3.75 1uh6A16 HIS 6 H -0.54 0.01 0.18 -0.55 8.41 7.51 1uh6A16 HIS 6 HA -0.04 0.23 0.96 -0.75 4.63 5.02 1uh6A16 HIS 6 HB2 -0.28 -0.01 0.05 -0.04 3.26 2.98 1uh6A16 HIS 6 HB3 -0.12 0.11 0.00 -0.04 3.20 3.15 1uh6A16 HIS 6 HD2 -0.12 0.08 -0.00 -0.04 6.97 6.88 1uh6A16 HIS 6 HE1 -0.08 -0.00 0.09 -0.04 7.75 7.71 1uh6A16 HIS 7 H -1.02 0.25 0.29 -0.55 8.41 7.39 1uh6A16 HIS 7 HA -0.03 0.07 0.40 -0.75 4.63 4.32 1uh6A16 HIS 7 HB2 0.05 -0.01 0.16 -0.04 3.26 3.43 1uh6A16 HIS 7 HB3 0.05 0.28 0.19 -0.04 3.20 3.68 1uh6A16 HIS 7 HD2 0.11 0.10 -0.19 -0.04 6.97 6.94 1uh6A16 HIS 7 HE1 0.11 -0.00 -0.06 -0.04 7.75 7.76 1uh6A16 HIS 8 H 0.22 0.36 0.25 -0.55 8.41 8.69 1uh6A16 HIS 8 HA 0.13 0.10 0.50 -0.75 4.63 4.61 1uh6A16 HIS 8 HB2 -0.04 -0.08 -0.35 -0.04 3.26 2.76 1uh6A16 HIS 8 HB3 0.04 0.05 -0.02 -0.04 3.20 3.22 1uh6A16 HIS 8 HD2 0.07 0.09 0.25 -0.04 6.97 7.34 1uh6A16 HIS 8 HE1 0.03 -0.01 0.05 -0.04 7.75 7.78 1uh6A16 HIS 9 H -0.21 0.28 0.24 -0.55 8.41 8.18 1uh6A16 HIS 9 HA -0.13 0.15 0.70 -0.75 4.63 4.60 1uh6A16 HIS 9 HB2 -0.13 0.02 -0.21 -0.04 3.26 2.91 1uh6A16 HIS 9 HB3 -0.21 0.00 -0.03 -0.04 3.20 2.92 1uh6A16 HIS 9 HD2 -0.32 0.04 0.15 -0.04 6.97 6.79 1uh6A16 HIS 9 HE1 -0.21 -0.03 0.05 -0.04 7.75 7.51 1uh6A16 HIS 10 H -1.72 0.20 0.21 -0.55 8.41 6.55 1uh6A16 HIS 10 HA -0.19 0.19 0.98 -0.75 4.63 4.86 1uh6A16 HIS 10 HB2 -0.13 0.06 0.15 -0.04 3.26 3.31 1uh6A16 HIS 10 HB3 -0.12 0.01 -0.01 -0.04 3.20 3.04 1uh6A16 HIS 10 HD2 -0.18 0.15 -0.14 -0.04 6.97 6.76 1uh6A16 HIS 10 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 1uh6A16 HIS 11 H 0.10 0.10 0.16 -0.55 8.41 8.23 1uh6A16 HIS 11 HA -0.05 0.21 0.87 -0.75 4.63 4.90 1uh6A16 HIS 11 HB2 -0.01 -0.02 0.10 -0.04 3.26 3.28 1uh6A16 HIS 11 HB3 -0.00 0.06 0.12 -0.04 3.20 3.33 1uh6A16 HIS 11 HD2 0.00 0.01 0.08 -0.04 6.97 7.02 1uh6A16 HIS 11 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 1uh6A16 SER 12 H 0.17 0.24 0.22 -0.55 8.46 8.54 1uh6A16 SER 12 HA 0.06 0.20 0.90 -0.75 4.49 4.90 1uh6A16 SER 12 HB2 0.06 -0.03 -0.06 -0.04 3.95 3.88 1uh6A16 SER 12 HB3 0.05 0.02 -0.07 -0.04 3.93 3.88 1uh6A16 SER 13 H 0.03 0.28 0.22 -0.55 8.46 8.45 1uh6A16 SER 13 HA 0.02 0.17 0.84 -0.75 4.49 4.76 1uh6A16 SER 13 HB2 -0.00 0.03 0.12 -0.04 3.95 4.06 1uh6A16 SER 13 HB3 0.01 -0.01 -0.19 -0.04 3.93 3.69 1uh6A16 GLY 14 H 0.00 0.29 0.23 -0.55 8.43 8.41 1uh6A16 GLY 14 HA2 0.00 0.14 0.60 -0.51 4.01 4.24 1uh6A16 GLY 14 HA3 0.00 0.04 0.32 -0.51 4.01 3.87 1uh6A16 ALA 15 H -0.00 0.35 0.22 -0.55 8.40 8.42 1uh6A16 ALA 15 HA -0.00 0.07 0.41 -0.75 4.34 4.06 1uh6A16 ALA 15 HB3 -0.01 0.06 -0.01 -0.04 1.41 1.40 1uh6A16 SER 16 H -0.01 0.19 -0.00 -0.55 8.46 8.09 1uh6A16 SER 16 HA -0.00 0.11 0.64 -0.75 4.49 4.48 1uh6A16 SER 16 HB2 -0.00 0.07 0.03 -0.04 3.95 4.01 1uh6A16 SER 16 HB3 -0.00 0.09 -0.04 -0.04 3.93 3.93 1uh6A16 LEU 17 H -0.01 0.13 0.10 -0.55 8.37 8.04 1uh6A16 LEU 17 HA -0.01 0.12 0.68 -0.75 4.35 4.39 1uh6A16 LEU 17 HB2 -0.01 -0.03 0.12 -0.04 1.64 1.68 1uh6A16 LEU 17 HB3 -0.01 0.04 -0.04 -0.04 1.64 1.60 1uh6A16 LEU 17 HG -0.01 0.01 -0.01 -0.04 1.64 1.60 1uh6A16 LEU 17 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1uh6A16 LEU 17 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1uh6A16 VAL 18 H -0.00 0.20 0.14 -0.55 8.24 8.02 1uh6A16 VAL 18 HA -0.00 0.05 0.47 -0.75 4.13 3.90 1uh6A16 VAL 18 HB -0.00 0.17 -0.19 -0.04 2.12 2.06 1uh6A16 VAL 18 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 1uh6A16 VAL 18 HG23 -0.00 0.02 0.02 -0.04 0.95 0.94 1uh6A16 PRO 19 HA -0.00 0.14 0.52 -0.51 4.44 4.59 1uh6A16 PRO 19 HB2 -0.00 -0.01 0.10 -0.04 2.28 2.32 1uh6A16 PRO 19 HB3 -0.00 0.04 0.11 -0.04 2.02 2.12 1uh6A16 PRO 19 HG2 -0.00 0.03 0.01 -0.04 2.03 2.03 1uh6A16 PRO 19 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 1uh6A16 PRO 19 HD2 -0.00 0.12 0.15 -0.04 3.68 3.91 1uh6A16 PRO 19 HD3 -0.00 0.11 0.13 -0.04 3.65 3.84 1uh6A16 ARG 20 H -0.00 0.20 -0.01 -0.55 8.46 8.09 1uh6A16 ARG 20 HA -0.00 0.08 0.59 -0.75 4.34 4.26 1uh6A16 ARG 20 HB2 -0.00 0.04 -0.21 -0.04 1.90 1.68 1uh6A16 ARG 20 HB3 -0.00 -0.02 -0.01 -0.04 1.80 1.73 1uh6A16 ARG 20 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.64 1uh6A16 ARG 20 HG3 -0.00 0.09 0.02 -0.04 1.67 1.74 1uh6A16 ARG 20 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 1uh6A16 ARG 20 HD3 -0.00 -0.06 -0.00 -0.04 3.22 3.12 1uh6A16 GLY 21 H -0.00 0.14 0.02 -0.55 8.43 8.04 1uh6A16 GLY 21 HA2 -0.00 0.05 0.30 -0.51 4.01 3.85 1uh6A16 GLY 21 HA3 -0.00 -0.00 0.32 -0.51 4.01 3.82 1uh6A16 SER 22 H 0.00 0.11 0.11 -0.55 8.46 8.14 1uh6A16 SER 22 HA 0.00 0.15 0.83 -0.75 4.49 4.72 1uh6A16 SER 22 HB2 0.00 -0.03 0.16 -0.04 3.95 4.04 1uh6A16 SER 22 HB3 0.00 -0.01 0.28 -0.04 3.93 4.16 1uh6A16 GLU 23 H 0.00 0.25 -0.04 -0.55 8.60 8.26 1uh6A16 GLU 23 HA -0.00 -0.02 0.40 -0.75 4.29 3.91 1uh6A16 GLU 23 HB2 0.00 0.04 -0.35 -0.04 2.09 1.74 1uh6A16 GLU 23 HB3 0.00 0.08 0.05 -0.04 1.99 2.09 1uh6A16 GLU 23 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 1uh6A16 GLU 23 HG3 0.00 -0.06 -0.01 -0.04 2.34 2.23 1uh6A16 GLY 24 H -0.00 0.53 0.26 -0.55 8.43 8.67 1uh6A16 GLY 24 HA2 -0.00 -0.04 0.32 -0.51 4.01 3.78 1uh6A16 GLY 24 HA3 -0.00 0.00 0.38 -0.51 4.01 3.88 1uh6A16 ALA 25 H -0.00 0.22 0.29 -0.55 8.40 8.37 1uh6A16 ALA 25 HA -0.01 0.04 0.58 -0.75 4.34 4.20 1uh6A16 ALA 25 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 1uh6A16 ALA 26 H -0.01 0.06 0.09 -0.55 8.40 8.00 1uh6A16 ALA 26 HA -0.01 -0.13 0.43 -0.75 4.34 3.88 1uh6A16 ALA 26 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 1uh6A16 THR 27 H -0.01 -0.00 0.16 -0.55 8.28 7.87 1uh6A16 THR 27 HA -0.00 0.27 0.72 -0.75 4.39 4.62 1uh6A16 THR 27 HB -0.01 -0.04 0.00 -0.04 4.32 4.23 1uh6A16 THR 27 HG23 0.00 0.01 0.05 -0.04 1.22 1.24 1uh6A16 MET 28 H 0.00 0.20 0.18 -0.55 8.47 8.30 1uh6A16 MET 28 HA 0.01 0.22 1.06 -0.75 4.52 5.05 1uh6A16 MET 28 HB2 0.01 -0.01 0.14 -0.04 2.15 2.25 1uh6A16 MET 28 HB3 0.01 0.01 -0.04 -0.04 2.03 1.97 1uh6A16 MET 28 HG2 0.00 0.00 -0.12 -0.04 2.63 2.47 1uh6A16 MET 28 HG3 0.00 0.02 -0.06 -0.04 2.56 2.49 1uh6A16 MET 28 HE3 0.01 -0.03 -0.13 -0.04 2.10 1.91 1uh6A16 ILE 29 H 0.01 0.60 0.29 -0.55 8.25 8.61 1uh6A16 ILE 29 HA 0.02 0.12 0.75 -0.75 4.18 4.32 1uh6A16 ILE 29 HB 0.03 -0.03 -0.16 -0.04 1.89 1.69 1uh6A16 ILE 29 HG12 0.01 -0.05 -0.29 -0.04 1.49 1.11 1uh6A16 ILE 29 HG13 0.02 -0.01 -0.17 -0.04 1.21 1.02 1uh6A16 ILE 29 HG23 0.01 0.00 -0.32 -0.04 0.93 0.58 1uh6A16 ILE 29 HD13 0.02 0.04 -0.37 -0.04 0.88 0.53 1uh6A16 GLU 30 H 0.03 0.16 0.14 -0.55 8.60 8.37 1uh6A16 GLU 30 HA 0.02 0.25 0.97 -0.75 4.29 4.78 1uh6A16 GLU 30 HB2 0.02 -0.02 -0.02 -0.04 2.09 2.03 1uh6A16 GLU 30 HB3 0.02 -0.01 0.07 -0.04 1.99 2.03 1uh6A16 GLU 30 HG2 0.01 0.02 -0.16 -0.04 2.34 2.17 1uh6A16 GLU 30 HG3 0.02 0.09 -0.05 -0.04 2.34 2.36 1uh6A16 VAL 31 H 0.02 0.36 0.24 -0.55 8.24 8.32 1uh6A16 VAL 31 HA 0.03 0.09 0.93 -0.75 4.13 4.42 1uh6A16 VAL 31 HB 0.03 0.06 0.06 -0.04 2.12 2.22 1uh6A16 VAL 31 HG13 0.06 -0.00 -0.21 -0.04 0.97 0.77 1uh6A16 VAL 31 HG23 0.03 0.01 -0.07 -0.04 0.95 0.89 1uh6A16 VAL 32 H 0.00 0.57 0.25 -0.55 8.24 8.50 1uh6A16 VAL 32 HA -0.01 0.16 0.82 -0.75 4.13 4.36 1uh6A16 VAL 32 HB -0.01 0.11 0.06 -0.04 2.12 2.23 1uh6A16 VAL 32 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.69 1uh6A16 VAL 32 HG23 0.00 0.04 -0.31 -0.04 0.95 0.64 1uh6A16 CYS 33 H -0.02 0.31 0.10 -0.55 8.50 8.34 1uh6A16 CYS 33 HA -0.08 0.23 1.05 -0.75 4.58 5.03 1uh6A16 CYS 33 HB2 -0.02 0.08 0.22 -0.04 2.97 3.21 1uh6A16 CYS 33 HB3 -0.06 -0.02 -0.01 -0.04 2.97 2.84 1uh6A16 ASN 34 H -0.14 0.62 0.28 -0.55 8.53 8.75 1uh6A16 ASN 34 HA -0.09 0.11 0.57 -0.75 4.76 4.59 1uh6A16 ASN 34 HB2 -0.18 0.03 0.18 -0.04 2.88 2.87 1uh6A16 ASN 34 HB3 -0.17 0.08 0.01 -0.04 2.79 2.68 1uh6A16 ASN 34 HD21 -0.10 0.02 -0.16 -0.04 7.03 6.76 1uh6A16 ASN 34 HD22 -0.06 0.00 -0.09 -0.04 7.74 7.55 1uh6A16 ASP 35 H -0.08 0.30 0.20 -0.55 8.40 8.27 1uh6A16 ASP 35 HA -0.23 0.34 0.75 -0.75 4.63 4.74 1uh6A16 ASP 35 HB2 0.07 -0.21 0.18 -0.04 2.71 2.71 1uh6A16 ASP 35 HB3 0.03 0.08 0.06 -0.04 2.70 2.83 1uh6A16 ARG 36 H 0.00 0.17 0.18 -0.55 8.46 8.26 1uh6A16 ARG 36 HA -0.04 0.16 0.43 -0.75 4.34 4.13 1uh6A16 ARG 36 HB2 0.10 -0.03 0.18 -0.04 1.90 2.11 1uh6A16 ARG 36 HB3 0.05 0.04 -0.04 -0.04 1.80 1.81 1uh6A16 ARG 36 HG2 0.05 0.01 0.05 -0.04 1.67 1.73 1uh6A16 ARG 36 HG3 0.03 0.04 0.08 -0.04 1.67 1.77 1uh6A16 ARG 36 HD2 0.13 0.02 0.04 -0.04 3.22 3.36 1uh6A16 ARG 36 HD3 0.09 -0.00 0.09 -0.04 3.22 3.36 1uh6A16 LEU 37 H 0.03 0.03 -0.12 -0.55 8.37 7.77 1uh6A16 LEU 37 HA 0.01 0.13 0.41 -0.75 4.35 4.14 1uh6A16 LEU 37 HB2 0.02 -0.05 0.06 -0.04 1.64 1.63 1uh6A16 LEU 37 HB3 0.01 0.05 0.08 -0.04 1.64 1.74 1uh6A16 LEU 37 HG 0.02 0.06 0.04 -0.04 1.64 1.72 1uh6A16 LEU 37 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1uh6A16 LEU 37 HD23 0.07 -0.01 0.06 -0.04 0.89 0.97 1uh6A16 GLY 38 H -0.03 0.17 -0.66 -0.55 8.43 7.36 1uh6A16 GLY 38 HA2 -0.05 0.09 0.23 -0.51 4.01 3.77 1uh6A16 GLY 38 HA3 -0.03 0.16 0.60 -0.51 4.01 4.24 1uh6A16 LYS 39 H -0.01 -0.04 -0.46 -0.55 8.42 7.36 1uh6A16 LYS 39 HA -0.01 0.08 0.47 -0.75 4.32 4.11 1uh6A16 LYS 39 HB2 -0.00 0.07 0.01 -0.04 1.87 1.91 1uh6A16 LYS 39 HB3 -0.00 0.03 -0.01 -0.04 1.79 1.77 1uh6A16 LYS 39 HG2 0.00 -0.14 0.04 -0.04 1.46 1.32 1uh6A16 LYS 39 HG3 0.01 0.09 -0.17 -0.04 1.46 1.35 1uh6A16 LYS 39 HD2 0.01 0.07 -0.02 -0.04 1.69 1.71 1uh6A16 LYS 39 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1uh6A16 LYS 39 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 1uh6A16 LYS 39 HE3 0.04 -0.17 0.02 -0.04 2.99 2.84 1uh6A16 LYS 40 H -0.01 0.12 0.18 -0.55 8.42 8.16 1uh6A16 LYS 40 HA -0.03 0.11 0.54 -0.75 4.32 4.19 1uh6A16 LYS 40 HB2 -0.01 0.00 0.15 -0.04 1.87 1.97 1uh6A16 LYS 40 HB3 -0.01 -0.03 -0.06 -0.04 1.79 1.65 1uh6A16 LYS 40 HG2 -0.03 -0.03 -0.10 -0.04 1.46 1.25 1uh6A16 LYS 40 HG3 -0.03 0.10 -0.02 -0.04 1.46 1.47 1uh6A16 LYS 40 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.57 1uh6A16 LYS 40 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.57 1uh6A16 LYS 40 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 1uh6A16 LYS 40 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1uh6A16 VAL 41 H -0.02 0.31 0.20 -0.55 8.24 8.18 1uh6A16 VAL 41 HA 0.00 0.20 0.97 -0.75 4.13 4.55 1uh6A16 VAL 41 HB 0.00 0.08 0.24 -0.04 2.12 2.40 1uh6A16 VAL 41 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 1uh6A16 VAL 41 HG23 0.02 0.02 -0.20 -0.04 0.95 0.75 1uh6A16 ARG 42 H 0.00 0.21 0.06 -0.55 8.46 8.18 1uh6A16 ARG 42 HA 0.01 0.31 0.86 -0.75 4.34 4.76 1uh6A16 ARG 42 HB2 0.01 -0.02 0.06 -0.04 1.90 1.91 1uh6A16 ARG 42 HB3 0.01 -0.00 -0.03 -0.04 1.80 1.74 1uh6A16 ARG 42 HG2 0.01 0.05 -0.13 -0.04 1.67 1.55 1uh6A16 ARG 42 HG3 0.00 -0.15 -0.18 -0.04 1.67 1.30 1uh6A16 ARG 42 HD2 0.00 -0.01 -0.08 -0.04 3.22 3.10 1uh6A16 ARG 42 HD3 0.00 0.01 -0.02 -0.04 3.22 3.18 1uh6A16 VAL 43 H 0.02 0.33 0.22 -0.55 8.24 8.26 1uh6A16 VAL 43 HA 0.02 0.16 0.84 -0.75 4.13 4.40 1uh6A16 VAL 43 HB 0.03 -0.05 -0.04 -0.04 2.12 2.02 1uh6A16 VAL 43 HG13 0.02 0.05 -0.14 -0.04 0.97 0.86 1uh6A16 VAL 43 HG23 0.02 0.05 -0.32 -0.04 0.95 0.67 1uh6A16 LYS 44 H 0.01 0.17 0.12 -0.55 8.42 8.17 1uh6A16 LYS 44 HA 0.02 0.09 0.65 -0.75 4.32 4.32 1uh6A16 LYS 44 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 1uh6A16 LYS 44 HB3 0.01 0.02 -0.04 -0.04 1.79 1.74 1uh6A16 LYS 44 HG2 0.01 0.00 -0.04 -0.04 1.46 1.39 1uh6A16 LYS 44 HG3 0.01 0.01 -0.06 -0.04 1.46 1.38 1uh6A16 LYS 44 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1uh6A16 LYS 44 HD3 0.01 -0.00 -0.06 -0.04 1.68 1.59 1uh6A16 LYS 44 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 1uh6A16 LYS 44 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 1uh6A16 CYS 45 H 0.02 0.42 0.33 -0.55 8.50 8.72 1uh6A16 CYS 45 HA 0.01 0.12 0.61 -0.75 4.58 4.57 1uh6A16 CYS 45 HB2 0.02 -0.03 0.06 -0.04 2.97 2.98 1uh6A16 CYS 45 HB3 0.02 0.07 -0.07 -0.04 2.97 2.96 1uh6A16 ASN 46 H 0.01 0.13 0.18 -0.55 8.53 8.31 1uh6A16 ASN 46 HA 0.01 0.38 1.17 -0.75 4.76 5.57 1uh6A16 ASN 46 HB2 0.00 -0.04 0.05 -0.04 2.88 2.86 1uh6A16 ASN 46 HB3 -0.00 -0.23 0.06 -0.04 2.79 2.58 1uh6A16 ASN 46 HD21 0.00 -0.11 -0.25 -0.04 7.03 6.64 1uh6A16 ASN 46 HD22 0.00 0.06 -0.18 -0.04 7.74 7.58 1uh6A16 THR 47 H -0.00 0.53 0.28 -0.55 8.28 8.54 1uh6A16 THR 47 HA -0.00 0.07 0.53 -0.75 4.39 4.24 1uh6A16 THR 47 HB -0.02 -0.02 0.11 -0.04 4.32 4.35 1uh6A16 THR 47 HG23 -0.02 0.03 -0.05 -0.04 1.22 1.15 1uh6A16 ASP 48 H -0.01 0.04 -0.15 -0.55 8.40 7.74 1uh6A16 ASP 48 HA -0.01 0.09 0.44 -0.75 4.63 4.39 1uh6A16 ASP 48 HB2 -0.01 -0.04 0.10 -0.04 2.71 2.71 1uh6A16 ASP 48 HB3 -0.01 0.01 -0.05 -0.04 2.70 2.62 1uh6A16 ASP 49 H -0.00 0.08 -0.45 -0.55 8.40 7.48 1uh6A16 ASP 49 HA -0.00 0.14 0.57 -0.75 4.63 4.59 1uh6A16 ASP 49 HB2 0.01 0.11 0.01 -0.04 2.71 2.80 1uh6A16 ASP 49 HB3 0.01 -0.04 0.11 -0.04 2.70 2.73 1uh6A16 THR 50 H 0.01 0.09 0.17 -0.55 8.28 8.00 1uh6A16 THR 50 HA 0.02 0.12 0.90 -0.75 4.39 4.68 1uh6A16 THR 50 HB 0.01 0.07 -0.31 -0.04 4.32 4.04 1uh6A16 THR 50 HG23 0.00 0.03 -0.15 -0.04 1.22 1.06 1uh6A16 ILE 51 H 0.07 0.45 0.09 -0.55 8.25 8.31 1uh6A16 ILE 51 HA 0.13 0.04 0.32 -0.75 4.18 3.91 1uh6A16 ILE 51 HB 0.14 0.12 0.25 -0.04 1.89 2.36 1uh6A16 ILE 51 HG12 0.14 0.20 0.12 -0.04 1.49 1.90 1uh6A16 ILE 51 HG13 0.32 0.02 0.00 -0.04 1.21 1.51 1uh6A16 ILE 51 HG23 0.20 0.00 -0.13 -0.04 0.93 0.96 1uh6A16 ILE 51 HD13 0.31 -0.03 -0.05 -0.04 0.88 1.06 1uh6A16 GLY 52 H 0.11 0.18 -0.07 -0.55 8.43 8.10 1uh6A16 GLY 52 HA2 0.22 0.09 0.38 -0.51 4.01 4.19 1uh6A16 GLY 52 HA3 0.17 0.10 0.33 -0.51 4.01 4.10 1uh6A16 ASP 53 H 0.05 0.08 -0.21 -0.55 8.40 7.77 1uh6A16 ASP 53 HA -0.04 0.03 0.36 -0.75 4.63 4.24 1uh6A16 ASP 53 HB2 0.02 0.09 0.22 -0.04 2.71 2.99 1uh6A16 ASP 53 HB3 -0.00 0.02 -0.01 -0.04 2.70 2.67 1uh6A16 LEU 54 H 0.07 0.48 -0.19 -0.55 8.37 8.18 1uh6A16 LEU 54 HA 0.05 -0.01 0.34 -0.75 4.35 3.98 1uh6A16 LEU 54 HB2 0.07 -0.05 -0.01 -0.04 1.64 1.60 1uh6A16 LEU 54 HB3 0.09 0.18 0.14 -0.04 1.64 2.00 1uh6A16 LEU 54 HG 0.06 -0.04 -0.19 -0.04 1.64 1.42 1uh6A16 LEU 54 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.80 1uh6A16 LEU 54 HD23 0.07 -0.00 -0.13 -0.04 0.89 0.79 1uh6A16 LYS 55 H 0.13 0.62 -0.07 -0.55 8.42 8.55 1uh6A16 LYS 55 HA 0.12 -0.05 0.31 -0.75 4.32 3.95 1uh6A16 LYS 55 HB2 0.28 0.18 0.24 -0.04 1.87 2.53 1uh6A16 LYS 55 HB3 0.21 0.00 0.08 -0.04 1.79 2.03 1uh6A16 LYS 55 HG2 0.11 -0.08 -0.10 -0.04 1.46 1.34 1uh6A16 LYS 55 HG3 0.14 0.14 -0.11 -0.04 1.46 1.59 1uh6A16 LYS 55 HD2 0.18 -0.11 0.01 -0.04 1.69 1.73 1uh6A16 LYS 55 HD3 0.12 0.21 0.07 -0.04 1.68 2.04 1uh6A16 LYS 55 HE2 0.09 -0.04 -0.11 -0.04 2.99 2.89 1uh6A16 LYS 55 HE3 0.12 -0.05 -0.12 -0.04 2.99 2.90 1uh6A16 LYS 56 H 0.16 0.52 -0.12 -0.55 8.42 8.42 1uh6A16 LYS 56 HA 0.25 -0.10 0.36 -0.75 4.32 4.08 1uh6A16 LYS 56 HB2 -0.04 0.17 0.23 -0.04 1.87 2.19 1uh6A16 LYS 56 HB3 -0.06 0.00 0.02 -0.04 1.79 1.71 1uh6A16 LYS 56 HG2 -0.27 -0.04 0.05 -0.04 1.46 1.16 1uh6A16 LYS 56 HG3 -0.30 -0.01 0.05 -0.04 1.46 1.15 1uh6A16 LYS 56 HD2 -0.61 -0.03 -0.01 -0.04 1.69 1.00 1uh6A16 LYS 56 HD3 -0.29 0.02 0.02 -0.04 1.68 1.38 1uh6A16 LYS 56 HE2 -0.89 -0.03 0.00 -0.04 2.99 2.04 1uh6A16 LYS 56 HE3 -1.01 -0.01 -0.01 -0.04 2.99 1.91 1uh6A16 LEU 57 H 0.05 0.45 -0.10 -0.55 8.37 8.22 1uh6A16 LEU 57 HA 0.03 0.01 0.39 -0.75 4.35 4.03 1uh6A16 LEU 57 HB2 0.04 0.12 0.18 -0.04 1.64 1.94 1uh6A16 LEU 57 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 1uh6A16 LEU 57 HG 0.01 0.04 0.07 -0.04 1.64 1.71 1uh6A16 LEU 57 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 1uh6A16 LEU 57 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1uh6A16 ILE 58 H 0.07 0.80 -0.01 -0.55 8.25 8.56 1uh6A16 ILE 58 HA 0.05 -0.02 0.33 -0.75 4.18 3.79 1uh6A16 ILE 58 HB 0.09 0.11 0.14 -0.04 1.89 2.19 1uh6A16 ILE 58 HG12 0.04 -0.01 -0.08 -0.04 1.49 1.40 1uh6A16 ILE 58 HG13 0.05 0.04 -0.03 -0.04 1.21 1.23 1uh6A16 ILE 58 HG23 0.08 -0.03 -0.14 -0.04 0.93 0.80 1uh6A16 ILE 58 HD13 0.05 -0.04 -0.34 -0.04 0.88 0.51 1uh6A16 ALA 59 H 0.13 0.96 -0.14 -0.55 8.40 8.80 1uh6A16 ALA 59 HA 0.10 -0.17 0.17 -0.75 4.34 3.68 1uh6A16 ALA 59 HB3 0.16 -0.02 -0.51 -0.04 1.41 1.01 1uh6A16 ALA 60 H 0.07 0.39 -0.50 -0.55 8.40 7.81 1uh6A16 ALA 60 HA 0.05 0.05 0.55 -0.75 4.34 4.23 1uh6A16 ALA 60 HB3 0.03 -0.02 0.11 -0.04 1.41 1.49 1uh6A16 GLN 61 H 0.05 0.56 0.06 -0.55 8.47 8.59 1uh6A16 GLN 61 HA 0.02 0.06 0.57 -0.75 4.36 4.26 1uh6A16 GLN 61 HB2 0.04 0.00 0.12 -0.04 2.15 2.27 1uh6A16 GLN 61 HB3 0.03 -0.04 -0.05 -0.04 2.02 1.91 1uh6A16 GLN 61 HG2 0.02 -0.00 -0.03 -0.04 2.40 2.35 1uh6A16 GLN 61 HG3 0.02 -0.08 -0.05 -0.04 2.39 2.23 1uh6A16 GLN 61 HE21 0.02 -0.10 0.09 -0.04 6.97 6.93 1uh6A16 GLN 61 HE22 0.01 -0.00 0.07 -0.04 7.69 7.73 1uh6A16 THR 62 H 0.05 0.95 0.17 -0.55 8.28 8.90 1uh6A16 THR 62 HA 0.02 0.10 0.63 -0.75 4.39 4.39 1uh6A16 THR 62 HB 0.05 -0.08 0.03 -0.04 4.32 4.28 1uh6A16 THR 62 HG23 0.08 -0.00 -0.03 -0.04 1.22 1.23 1uh6A16 GLY 63 H 0.03 0.30 -0.40 -0.55 8.43 7.82 1uh6A16 GLY 63 HA2 0.02 0.03 0.35 -0.51 4.01 3.89 1uh6A16 GLY 63 HA3 -0.00 0.05 0.73 -0.51 4.01 4.28 1uh6A16 THR 64 H -0.01 -0.06 -0.34 -0.55 8.28 7.32 1uh6A16 THR 64 HA -0.06 0.03 0.31 -0.75 4.39 3.92 1uh6A16 THR 64 HB -0.02 0.00 0.06 -0.04 4.32 4.32 1uh6A16 THR 64 HG23 -0.40 0.01 -0.03 -0.04 1.22 0.77 1uh6A16 ARG 65 H -0.01 0.09 0.12 -0.55 8.46 8.11 1uh6A16 ARG 65 HA 0.09 0.29 0.73 -0.75 4.34 4.69 1uh6A16 ARG 65 HB2 -0.05 0.00 0.04 -0.04 1.90 1.85 1uh6A16 ARG 65 HB3 -0.09 -0.16 -0.04 -0.04 1.80 1.47 1uh6A16 ARG 65 HG2 0.03 0.15 -0.04 -0.04 1.67 1.77 1uh6A16 ARG 65 HG3 -0.01 0.03 -0.00 -0.04 1.67 1.64 1uh6A16 ARG 65 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.16 1uh6A16 ARG 65 HD3 -0.04 -0.08 -0.02 -0.04 3.22 3.05 1uh6A16 TRP 66 H 0.36 0.27 0.12 -0.55 7.97 8.16 1uh6A16 TRP 66 HA 0.05 0.13 0.14 -0.75 4.62 4.18 1uh6A16 TRP 66 HB2 0.03 -0.02 0.02 -0.04 3.23 3.22 1uh6A16 TRP 66 HB3 0.03 0.11 0.11 -0.04 3.23 3.43 1uh6A16 TRP 66 HD1 0.02 0.04 0.04 -0.04 7.22 7.28 1uh6A16 TRP 66 HE1 0.02 0.03 -0.02 -0.04 10.20 10.19 1uh6A16 TRP 66 HE3 0.04 0.01 -0.04 -0.04 7.59 7.55 1uh6A16 TRP 66 HZ2 0.02 0.02 -0.03 -0.04 7.44 7.41 1uh6A16 TRP 66 HZ3 0.04 -0.05 -0.03 -0.04 7.13 7.05 1uh6A16 TRP 66 HH2 0.03 0.00 -0.03 -0.04 7.19 7.15 1uh6A16 ASN 67 H -0.49 0.03 -0.58 -0.55 8.53 6.94 1uh6A16 ASN 67 HA -0.73 0.21 0.73 -0.75 4.76 4.20 1uh6A16 ASN 67 HB2 -0.45 0.03 0.17 -0.04 2.88 2.60 1uh6A16 ASN 67 HB3 -1.17 0.01 0.03 -0.04 2.79 1.62 1uh6A16 ASN 67 HD21 -0.77 0.01 -0.02 -0.04 7.03 6.20 1uh6A16 ASN 67 HD22 -0.13 0.05 -0.01 -0.04 7.74 7.60 1uh6A16 LYS 68 H -0.07 0.59 -0.56 -0.55 8.42 7.83 1uh6A16 LYS 68 HA -0.02 0.06 0.69 -0.75 4.32 4.30 1uh6A16 LYS 68 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.88 1uh6A16 LYS 68 HB3 0.04 -0.06 0.24 -0.04 1.79 1.97 1uh6A16 LYS 68 HG2 -0.07 0.31 0.04 -0.04 1.46 1.71 1uh6A16 LYS 68 HG3 -0.07 -0.05 -0.21 -0.04 1.46 1.09 1uh6A16 LYS 68 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 1uh6A16 LYS 68 HD3 -0.01 -0.18 0.02 -0.04 1.68 1.48 1uh6A16 LYS 68 HE2 -0.04 0.04 0.01 -0.04 2.99 2.95 1uh6A16 LYS 68 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.88 1uh6A16 ILE 69 H 0.02 0.27 -0.07 -0.55 8.25 7.92 1uh6A16 ILE 69 HA 0.12 0.46 1.03 -0.75 4.18 5.03 1uh6A16 ILE 69 HB 0.12 -0.01 0.04 -0.04 1.89 2.00 1uh6A16 ILE 69 HG12 0.25 0.05 -0.11 -0.04 1.49 1.64 1uh6A16 ILE 69 HG13 0.16 0.01 -0.73 -0.04 1.21 0.61 1uh6A16 ILE 69 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 1uh6A16 ILE 69 HD13 0.15 -0.04 -0.23 -0.04 0.88 0.72 1uh6A16 VAL 70 H 0.00 0.53 0.17 -0.55 8.24 8.39 1uh6A16 VAL 70 HA 0.06 0.16 0.91 -0.75 4.13 4.50 1uh6A16 VAL 70 HB 0.08 -0.06 -0.17 -0.04 2.12 1.93 1uh6A16 VAL 70 HG13 0.10 0.02 -0.27 -0.04 0.97 0.77 1uh6A16 VAL 70 HG23 0.03 0.02 -0.24 -0.04 0.95 0.71 1uh6A16 LEU 71 H 0.06 0.21 0.11 -0.55 8.37 8.21 1uh6A16 LEU 71 HA -0.10 0.37 0.96 -0.75 4.35 4.82 1uh6A16 LEU 71 HB2 0.06 0.00 0.12 -0.04 1.64 1.79 1uh6A16 LEU 71 HB3 -0.19 -0.01 -0.05 -0.04 1.64 1.35 1uh6A16 LEU 71 HG 0.02 -0.03 -0.12 -0.04 1.64 1.48 1uh6A16 LEU 71 HD13 -0.11 0.01 -0.17 -0.04 0.93 0.62 1uh6A16 LEU 71 HD23 0.03 0.00 -0.33 -0.04 0.89 0.55 1uh6A16 LYS 72 H -0.12 0.69 0.27 -0.55 8.42 8.71 1uh6A16 LYS 72 HA -0.05 0.13 1.05 -0.75 4.32 4.70 1uh6A16 LYS 72 HB2 0.15 0.01 -0.05 -0.04 1.87 1.94 1uh6A16 LYS 72 HB3 0.05 0.12 -0.17 -0.04 1.79 1.75 1uh6A16 LYS 72 HG2 0.07 -0.01 -0.20 -0.04 1.46 1.28 1uh6A16 LYS 72 HG3 0.12 -0.13 -0.62 -0.04 1.46 0.79 1uh6A16 LYS 72 HD2 -0.02 -0.05 -0.18 -0.04 1.69 1.40 1uh6A16 LYS 72 HD3 0.14 0.02 -0.16 -0.04 1.68 1.65 1uh6A16 LYS 72 HE2 -0.01 0.10 -0.16 -0.04 2.99 2.88 1uh6A16 LYS 72 HE3 -0.02 -0.03 -0.12 -0.04 2.99 2.78 1uh6A16 LYS 73 H -0.01 0.91 0.12 -0.55 8.42 8.90 1uh6A16 LYS 73 HA -0.04 0.11 1.01 -0.75 4.32 4.65 1uh6A16 LYS 73 HB2 -0.52 -0.02 -0.13 -0.04 1.87 1.17 1uh6A16 LYS 73 HB3 0.07 -0.02 0.11 -0.04 1.79 1.92 1uh6A16 LYS 73 HG2 0.10 -0.02 -0.01 -0.04 1.46 1.49 1uh6A16 LYS 73 HG3 0.21 -0.00 -0.09 -0.04 1.46 1.54 1uh6A16 LYS 73 HD2 -0.07 0.06 0.27 -0.04 1.69 1.90 1uh6A16 LYS 73 HD3 -0.07 -0.10 -0.02 -0.04 1.68 1.44 1uh6A16 LYS 73 HE2 0.07 -0.14 0.10 -0.04 2.99 2.98 1uh6A16 LYS 73 HE3 0.12 -0.07 0.03 -0.04 2.99 3.03 1uh6A16 TRP 74 H 0.11 0.19 0.03 -0.55 7.97 7.75 1uh6A16 TRP 74 HA 0.00 0.05 0.39 -0.75 4.62 4.32 1uh6A16 TRP 74 HB2 0.06 0.10 -0.24 -0.04 3.23 3.11 1uh6A16 TRP 74 HB3 0.15 0.01 0.14 -0.04 3.23 3.49 1uh6A16 TRP 74 HD1 -0.01 -0.02 -0.02 -0.04 7.22 7.13 1uh6A16 TRP 74 HE1 0.00 0.02 0.01 -0.04 10.20 10.19 1uh6A16 TRP 74 HE3 0.15 -0.00 -0.02 -0.04 7.59 7.68 1uh6A16 TRP 74 HZ2 0.01 0.01 0.01 -0.04 7.44 7.43 1uh6A16 TRP 74 HZ3 0.06 0.00 -0.00 -0.04 7.13 7.15 1uh6A16 TRP 74 HH2 0.03 0.00 0.00 -0.04 7.19 7.18 1uh6A16 TYR 75 H 0.39 0.40 0.45 -0.55 8.29 8.98 1uh6A16 TYR 75 HA 0.09 0.18 0.77 -0.75 4.56 4.85 1uh6A16 TYR 75 HB2 0.20 -0.05 0.05 -0.04 3.06 3.22 1uh6A16 TYR 75 HB3 0.11 -0.00 -0.04 -0.04 2.98 3.00 1uh6A16 TYR 75 HD2 0.15 -0.04 -0.10 -0.04 7.15 7.12 1uh6A16 TYR 75 HE2 0.05 -0.01 -0.01 -0.04 6.85 6.83 1uh6A16 THR 76 H 0.25 0.08 0.27 -0.55 8.28 8.33 1uh6A16 THR 76 HA 0.16 0.06 0.51 -0.75 4.39 4.36 1uh6A16 THR 76 HB 0.15 0.04 0.20 -0.04 4.32 4.67 1uh6A16 THR 76 HG23 0.13 0.03 -0.02 -0.04 1.22 1.31 1uh6A16 ILE 77 H 0.15 0.14 0.24 -0.55 8.25 8.22 1uh6A16 ILE 77 HA 0.14 0.17 1.05 -0.75 4.18 4.78 1uh6A16 ILE 77 HB 0.12 -0.06 0.06 -0.04 1.89 1.97 1uh6A16 ILE 77 HG12 0.05 0.00 -0.09 -0.04 1.49 1.41 1uh6A16 ILE 77 HG13 0.08 0.11 -0.35 -0.04 1.21 1.01 1uh6A16 ILE 77 HG23 0.11 0.03 -0.06 -0.04 0.93 0.97 1uh6A16 ILE 77 HD13 0.08 -0.01 0.01 -0.04 0.88 0.91 1uh6A16 PHE 78 H 0.27 0.78 0.33 -0.55 8.34 9.16 1uh6A16 PHE 78 HA 0.11 0.06 0.83 -0.75 4.62 4.87 1uh6A16 PHE 78 HB2 0.02 0.14 0.21 -0.04 3.15 3.48 1uh6A16 PHE 78 HB3 0.10 0.02 0.04 -0.04 3.06 3.18 1uh6A16 PHE 78 HD2 -0.08 -0.07 -0.32 -0.04 7.28 6.76 1uh6A16 PHE 78 HE2 -0.20 -0.01 -0.11 -0.04 7.38 7.03 1uh6A16 PHE 78 HZ -0.24 0.03 -0.08 -0.04 7.32 6.99 1uh6A16 LYS 79 H 0.19 0.14 0.21 -0.55 8.42 8.41 1uh6A16 LYS 79 HA 0.13 0.15 0.45 -0.75 4.32 4.31 1uh6A16 LYS 79 HB2 -0.19 0.04 0.19 -0.04 1.87 1.86 1uh6A16 LYS 79 HB3 0.01 -0.23 0.19 -0.04 1.79 1.73 1uh6A16 LYS 79 HG2 0.14 0.08 0.01 -0.04 1.46 1.65 1uh6A16 LYS 79 HG3 0.19 0.06 0.07 -0.04 1.46 1.74 1uh6A16 LYS 79 HD2 0.28 0.02 0.06 -0.04 1.69 2.00 1uh6A16 LYS 79 HD3 0.18 -0.09 0.11 -0.04 1.68 1.84 1uh6A16 LYS 79 HE2 0.11 0.02 -0.03 -0.04 2.99 3.06 1uh6A16 LYS 79 HE3 0.12 0.03 -0.01 -0.04 2.99 3.10 1uh6A16 ASP 80 H 0.14 0.20 0.22 -0.55 8.40 8.41 1uh6A16 ASP 80 HA 0.11 0.09 0.81 -0.75 4.63 4.89 1uh6A16 ASP 80 HB2 0.17 -0.02 0.16 -0.04 2.71 2.98 1uh6A16 ASP 80 HB3 0.17 0.11 0.11 -0.04 2.70 3.05 1uh6A16 HIS 81 H 0.02 -0.01 -0.03 -0.55 8.41 7.85 1uh6A16 HIS 81 HA 0.02 0.23 0.79 -0.75 4.63 4.92 1uh6A16 HIS 81 HB2 0.01 0.07 0.11 -0.04 3.26 3.41 1uh6A16 HIS 81 HB3 0.03 -0.01 0.05 -0.04 3.20 3.23 1uh6A16 HIS 81 HD2 -0.03 0.02 -0.17 -0.04 6.97 6.74 1uh6A16 HIS 81 HE1 0.01 0.04 0.02 -0.04 7.75 7.78 1uh6A16 VAL 82 H -0.38 -0.03 -0.26 -0.55 8.24 7.01 1uh6A16 VAL 82 HA -0.31 0.15 0.76 -0.75 4.13 3.98 1uh6A16 VAL 82 HB -0.41 -0.01 0.13 -0.04 2.12 1.79 1uh6A16 VAL 82 HG13 -0.96 0.02 -0.01 -0.04 0.97 -0.03 1uh6A16 VAL 82 HG23 -0.83 -0.01 -0.00 -0.04 0.95 0.07 1uh6A16 SER 83 H -0.15 0.18 0.16 -0.55 8.46 8.10 1uh6A16 SER 83 HA -0.04 0.01 0.52 -0.75 4.49 4.23 1uh6A16 SER 83 HB2 -0.04 0.01 0.17 -0.04 3.95 4.04 1uh6A16 SER 83 HB3 -0.04 0.13 0.01 -0.04 3.93 3.99 1uh6A16 LEU 84 H -0.00 0.50 0.27 -0.55 8.37 8.59 1uh6A16 LEU 84 HA 0.07 0.09 0.54 -0.75 4.35 4.29 1uh6A16 LEU 84 HB2 0.02 0.05 0.08 -0.04 1.64 1.75 1uh6A16 LEU 84 HB3 0.05 0.03 -0.01 -0.04 1.64 1.67 1uh6A16 LEU 84 HG 0.08 -0.11 -0.07 -0.04 1.64 1.50 1uh6A16 LEU 84 HD13 0.03 0.04 -0.15 -0.04 0.93 0.82 1uh6A16 LEU 84 HD23 0.11 0.01 -0.14 -0.04 0.89 0.83 1uh6A16 GLY 85 H -0.03 0.28 0.04 -0.55 8.43 8.17 1uh6A16 GLY 85 HA2 -0.05 0.11 0.35 -0.51 4.01 3.92 1uh6A16 GLY 85 HA3 -0.04 0.08 0.29 -0.51 4.01 3.82 1uh6A16 ASP 86 H -0.11 0.08 -0.98 -0.55 8.40 6.84 1uh6A16 ASP 86 HA -0.11 0.17 0.58 -0.75 4.63 4.51 1uh6A16 ASP 86 HB2 -0.42 0.19 0.05 -0.04 2.71 2.49 1uh6A16 ASP 86 HB3 -0.32 0.02 -0.01 -0.04 2.70 2.35 1uh6A16 TYR 87 H -0.12 0.22 0.01 -0.55 8.29 7.84 1uh6A16 TYR 87 HA -0.12 0.13 0.50 -0.75 4.56 4.31 1uh6A16 TYR 87 HB2 -0.20 -0.00 0.15 -0.04 3.06 2.97 1uh6A16 TYR 87 HB3 -0.19 -0.01 0.03 -0.04 2.98 2.78 1uh6A16 TYR 87 HD2 -0.38 0.04 -0.00 -0.04 7.15 6.77 1uh6A16 TYR 87 HE2 -0.34 -0.02 0.04 -0.04 6.85 6.48 1uh6A16 GLU 88 H -0.01 0.16 -0.56 -0.55 8.60 7.65 1uh6A16 GLU 88 HA -0.07 0.02 0.15 -0.75 4.29 3.62 1uh6A16 GLU 88 HB2 0.03 0.14 -0.50 -0.04 2.09 1.73 1uh6A16 GLU 88 HB3 0.00 -0.06 0.15 -0.04 1.99 2.04 1uh6A16 GLU 88 HG2 -0.07 -0.04 -0.01 -0.04 2.34 2.18 1uh6A16 GLU 88 HG3 -0.02 0.09 -0.12 -0.04 2.34 2.25 1uh6A16 ILE 89 H 0.06 0.12 -0.28 -0.55 8.25 7.60 1uh6A16 ILE 89 HA 0.12 0.00 0.24 -0.75 4.18 3.78 1uh6A16 ILE 89 HB 0.08 -0.09 0.01 -0.04 1.89 1.85 1uh6A16 ILE 89 HG12 0.30 0.04 -0.04 -0.04 1.49 1.75 1uh6A16 ILE 89 HG13 0.17 -0.03 -0.02 -0.04 1.21 1.29 1uh6A16 ILE 89 HG23 0.12 0.04 -0.20 -0.04 0.93 0.85 1uh6A16 ILE 89 HD13 0.25 -0.03 -0.04 -0.04 0.88 1.03 1uh6A16 HIS 90 H 0.18 0.06 0.15 -0.55 8.41 8.25 1uh6A16 HIS 90 HA 0.03 0.17 0.72 -0.75 4.63 4.80 1uh6A16 HIS 90 HB2 0.03 -0.05 0.04 -0.04 3.26 3.25 1uh6A16 HIS 90 HB3 0.02 0.04 -0.02 -0.04 3.20 3.20 1uh6A16 HIS 90 HD2 0.03 -0.02 0.00 -0.04 6.97 6.94 1uh6A16 HIS 90 HE1 0.01 -0.04 -0.00 -0.04 7.75 7.68 1uh6A16 ASP 91 H 0.12 0.16 0.11 -0.55 8.40 8.24 1uh6A16 ASP 91 HA 0.05 0.01 0.38 -0.75 4.63 4.32 1uh6A16 ASP 91 HB2 0.04 0.02 0.21 -0.04 2.71 2.94 1uh6A16 ASP 91 HB3 0.06 0.03 0.23 -0.04 2.70 2.99 1uh6A16 GLY 92 H 0.05 0.43 0.46 -0.55 8.43 8.82 1uh6A16 GLY 92 HA2 0.03 0.00 0.28 -0.51 4.01 3.81 1uh6A16 GLY 92 HA3 0.03 0.14 0.82 -0.51 4.01 4.49 1uh6A16 MET 93 H 0.06 0.29 0.19 -0.55 8.47 8.47 1uh6A16 MET 93 HA 0.06 0.04 0.36 -0.75 4.52 4.23 1uh6A16 MET 93 HB2 0.10 0.07 0.14 -0.04 2.15 2.42 1uh6A16 MET 93 HB3 0.07 -0.09 0.08 -0.04 2.03 2.04 1uh6A16 MET 93 HG2 0.12 -0.05 -0.10 -0.04 2.63 2.56 1uh6A16 MET 93 HG3 0.02 0.04 -0.37 -0.04 2.56 2.21 1uh6A16 MET 93 HE3 0.17 -0.01 -0.04 -0.04 2.10 2.19 1uh6A16 ASN 94 H 0.03 0.16 0.18 -0.55 8.53 8.35 1uh6A16 ASN 94 HA -0.03 0.20 1.04 -0.75 4.76 5.22 1uh6A16 ASN 94 HB2 0.02 -0.03 0.18 -0.04 2.88 3.01 1uh6A16 ASN 94 HB3 -0.02 -0.00 -0.03 -0.04 2.79 2.69 1uh6A16 ASN 94 HD21 0.02 -0.05 -0.02 -0.04 7.03 6.93 1uh6A16 ASN 94 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 1uh6A16 LEU 95 H -0.09 0.50 0.26 -0.55 8.37 8.49 1uh6A16 LEU 95 HA -0.18 0.18 1.02 -0.75 4.35 4.62 1uh6A16 LEU 95 HB2 -0.21 -0.00 -0.02 -0.04 1.64 1.37 1uh6A16 LEU 95 HB3 -0.44 0.03 -0.08 -0.04 1.64 1.10 1uh6A16 LEU 95 HG -0.15 -0.08 -0.72 -0.04 1.64 0.64 1uh6A16 LEU 95 HD13 -0.04 0.01 -0.14 -0.04 0.93 0.72 1uh6A16 LEU 95 HD23 -0.88 -0.01 -0.18 -0.04 0.89 -0.21 1uh6A16 GLU 96 H -0.19 0.86 0.41 -0.55 8.60 9.13 1uh6A16 GLU 96 HA -0.30 0.07 0.65 -0.75 4.29 3.95 1uh6A16 GLU 96 HB2 -0.13 0.02 0.13 -0.04 2.09 2.08 1uh6A16 GLU 96 HB3 -0.54 0.02 -0.03 -0.04 1.99 1.40 1uh6A16 GLU 96 HG2 -0.28 0.07 0.02 -0.04 2.34 2.11 1uh6A16 GLU 96 HG3 -0.17 -0.07 0.01 -0.04 2.34 2.07 1uh6A16 LEU 97 H -0.37 0.58 0.44 -0.55 8.37 8.47 1uh6A16 LEU 97 HA -0.26 0.17 0.82 -0.75 4.35 4.33 1uh6A16 LEU 97 HB2 -0.16 -0.08 -0.05 -0.04 1.64 1.31 1uh6A16 LEU 97 HB3 -0.23 0.04 -0.45 -0.04 1.64 0.96 1uh6A16 LEU 97 HG -0.44 -0.08 -0.31 -0.04 1.64 0.78 1uh6A16 LEU 97 HD13 -0.21 0.04 -0.03 -0.04 0.93 0.69 1uh6A16 LEU 97 HD23 0.00 0.00 -0.15 -0.04 0.89 0.70 1uh6A16 TYR 98 H -0.18 0.43 0.40 -0.55 8.29 8.39 1uh6A16 TYR 98 HA -0.47 0.17 0.89 -0.75 4.56 4.40 1uh6A16 TYR 98 HB2 -0.14 0.01 -0.00 -0.04 3.06 2.89 1uh6A16 TYR 98 HB3 -0.13 -0.00 -0.01 -0.04 2.98 2.80 1uh6A16 TYR 98 HD2 -0.13 -0.02 -0.08 -0.04 7.15 6.89 1uh6A16 TYR 98 HE2 -0.11 -0.02 -0.09 -0.04 6.85 6.59 1uh6A16 TYR 99 H 0.07 0.25 0.15 -0.55 8.29 8.22 1uh6A16 TYR 99 HA 0.03 0.36 0.85 -0.75 4.56 5.05 1uh6A16 TYR 99 HB2 0.03 -0.01 0.11 -0.04 3.06 3.16 1uh6A16 TYR 99 HB3 0.01 0.01 0.06 -0.04 2.98 3.02 1uh6A16 TYR 99 HD2 0.03 0.20 0.08 -0.04 7.15 7.42 1uh6A16 TYR 99 HE2 0.00 -0.06 -0.04 -0.04 6.85 6.71 1uh6A16 GLN 100 H 0.10 0.11 -0.15 -0.55 8.47 7.98 1uh6A16 GLN 100 HA 0.02 0.14 0.25 -0.75 4.36 4.02 1uh6A16 GLN 100 HB2 -0.01 0.07 0.14 -0.04 2.15 2.30 1uh6A16 GLN 100 HB3 -0.02 0.04 0.05 -0.04 2.02 2.05 1uh6A16 GLN 100 HG2 0.02 -0.09 -0.29 -0.04 2.40 1.99 1uh6A16 GLN 100 HG3 -0.03 0.06 -0.15 -0.04 2.39 2.23 1uh6A16 GLN 100 HE21 -0.01 -0.02 -0.22 -0.04 6.97 6.68 1uh6A16 GLN 100 HE22 -0.03 0.01 -0.09 -0.04 7.69 7.54