============================================================================= 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 33.476 3.689 0.419 -99.200 -91.000 HIS 7 0.900 26.050 1.587 3.692 -99.200 -91.000 HIS 8 0.900 29.829 9.864 1.232 -99.200 -91.000 HIS 9 0.900 22.685 10.928 -2.081 -99.200 -91.000 HIS 10 0.900 21.889 6.211 4.627 -99.200 -91.000 HIS 11 0.900 17.118 10.657 6.942 -99.200 -91.000 TRP 66 1.040 -2.203 -6.745 -6.790 -99.200 -91.000 TRP6 66 1.020 -3.687 -5.025 -7.385 -99.200 -91.000 TRP 74 1.040 -7.365 8.828 11.991 -99.200 -91.000 TRP6 74 1.020 -8.215 9.535 14.063 -99.200 -91.000 TYR 75 0.840 -12.629 10.326 7.951 -99.200 -91.000 PHE 78 1.000 -5.377 6.998 2.083 -99.200 -91.000 HIS 81 0.900 -8.673 4.423 -9.191 -99.200 -91.000 TYR 87 0.840 -6.017 9.551 -0.360 -99.200 -91.000 HIS 90 0.900 3.572 15.705 5.480 -99.200 -91.000 TYR 98 0.840 -8.066 -2.096 8.660 -99.200 -91.000 TYR 99 0.840 -3.082 -8.290 6.306 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uh6A8 MET 1 HA -0.00 -0.09 0.24 -0.75 4.52 3.92 1uh6A8 MET 1 HB2 0.00 0.02 -0.06 -0.04 2.15 2.07 1uh6A8 MET 1 HB3 0.00 -0.02 0.06 -0.04 2.03 2.02 1uh6A8 MET 1 HG2 0.00 -0.01 0.13 -0.04 2.63 2.71 1uh6A8 MET 1 HG3 0.00 -0.01 0.01 -0.04 2.56 2.52 1uh6A8 MET 1 HE3 -0.00 -0.00 0.03 -0.04 2.10 2.09 1uh6A8 LYS 2 H -0.00 0.16 0.16 -0.55 8.42 8.19 1uh6A8 LYS 2 HA -0.00 0.20 0.79 -0.75 4.32 4.56 1uh6A8 LYS 2 HB2 -0.00 -0.03 -0.02 -0.04 1.87 1.78 1uh6A8 LYS 2 HB3 -0.00 -0.07 0.09 -0.04 1.79 1.77 1uh6A8 LYS 2 HG2 -0.00 -0.05 0.00 -0.04 1.46 1.36 1uh6A8 LYS 2 HG3 -0.00 0.22 0.06 -0.04 1.46 1.70 1uh6A8 LYS 2 HD2 -0.00 -0.05 -0.38 -0.04 1.69 1.21 1uh6A8 LYS 2 HD3 -0.00 -0.06 -0.09 -0.04 1.68 1.48 1uh6A8 LYS 2 HE2 -0.00 -0.08 -0.04 -0.04 2.99 2.83 1uh6A8 LYS 2 HE3 -0.00 0.17 -0.07 -0.04 2.99 3.05 1uh6A8 GLY 3 H -0.00 0.27 0.18 -0.55 8.43 8.33 1uh6A8 GLY 3 HA2 0.00 0.04 0.45 -0.51 4.01 3.99 1uh6A8 GLY 3 HA3 0.00 0.08 0.37 -0.51 4.01 3.96 1uh6A8 SER 4 H 0.00 0.33 0.23 -0.55 8.46 8.48 1uh6A8 SER 4 HA 0.01 0.10 0.54 -0.75 4.49 4.39 1uh6A8 SER 4 HB2 -0.01 -0.04 -0.34 -0.04 3.95 3.53 1uh6A8 SER 4 HB3 -0.02 0.01 -0.08 -0.04 3.93 3.80 1uh6A8 SER 5 H 0.05 0.28 0.23 -0.55 8.46 8.48 1uh6A8 SER 5 HA 0.02 0.19 0.74 -0.75 4.49 4.68 1uh6A8 SER 5 HB2 0.04 -0.02 0.11 -0.04 3.95 4.05 1uh6A8 SER 5 HB3 0.03 0.06 -0.16 -0.04 3.93 3.82 1uh6A8 HIS 6 H -0.01 0.28 0.15 -0.55 8.41 8.29 1uh6A8 HIS 6 HA -0.07 0.04 0.42 -0.75 4.63 4.27 1uh6A8 HIS 6 HB2 -0.09 -0.01 -0.46 -0.04 3.26 2.67 1uh6A8 HIS 6 HB3 -0.12 -0.01 -0.08 -0.04 3.20 2.96 1uh6A8 HIS 6 HD2 -0.03 -0.03 -0.02 -0.04 6.97 6.84 1uh6A8 HIS 6 HE1 -0.04 -0.01 0.05 -0.04 7.75 7.70 1uh6A8 HIS 7 H -0.22 0.19 0.01 -0.55 8.41 7.84 1uh6A8 HIS 7 HA -0.02 0.07 0.52 -0.75 4.63 4.45 1uh6A8 HIS 7 HB2 -0.03 -0.10 -0.21 -0.04 3.26 2.88 1uh6A8 HIS 7 HB3 -0.02 0.02 0.00 -0.04 3.20 3.16 1uh6A8 HIS 7 HD2 0.02 -0.09 -0.01 -0.04 6.97 6.85 1uh6A8 HIS 7 HE1 0.01 -0.03 0.06 -0.04 7.75 7.75 1uh6A8 HIS 8 H 0.12 0.25 0.19 -0.55 8.41 8.42 1uh6A8 HIS 8 HA -0.01 0.19 0.87 -0.75 4.63 4.93 1uh6A8 HIS 8 HB2 -0.00 -0.06 -0.06 -0.04 3.26 3.10 1uh6A8 HIS 8 HB3 0.05 0.03 -0.01 -0.04 3.20 3.23 1uh6A8 HIS 8 HD2 -0.01 0.03 0.17 -0.04 6.97 7.11 1uh6A8 HIS 8 HE1 -0.01 0.01 0.02 -0.04 7.75 7.72 1uh6A8 HIS 9 H 0.00 0.09 0.10 -0.55 8.41 8.06 1uh6A8 HIS 9 HA -0.03 -0.00 0.44 -0.75 4.63 4.28 1uh6A8 HIS 9 HB2 -0.03 -0.08 -0.31 -0.04 3.26 2.81 1uh6A8 HIS 9 HB3 -0.03 0.08 0.17 -0.04 3.20 3.37 1uh6A8 HIS 9 HD2 -0.05 -0.01 -0.01 -0.04 6.97 6.85 1uh6A8 HIS 9 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.66 1uh6A8 HIS 10 H 0.04 0.29 0.15 -0.55 8.41 8.33 1uh6A8 HIS 10 HA 0.05 0.04 0.54 -0.75 4.63 4.51 1uh6A8 HIS 10 HB2 0.03 -0.07 -0.33 -0.04 3.26 2.86 1uh6A8 HIS 10 HB3 -0.01 -0.00 -0.09 -0.04 3.20 3.05 1uh6A8 HIS 10 HD2 -0.04 -0.11 0.13 -0.04 6.97 6.90 1uh6A8 HIS 10 HE1 -0.22 -0.02 -0.03 -0.04 7.75 7.44 1uh6A8 HIS 11 H 0.09 0.07 0.07 -0.55 8.41 8.10 1uh6A8 HIS 11 HA 0.05 -0.04 0.41 -0.75 4.63 4.30 1uh6A8 HIS 11 HB2 0.03 0.12 -0.35 -0.04 3.26 3.02 1uh6A8 HIS 11 HB3 0.02 0.13 0.07 -0.04 3.20 3.38 1uh6A8 HIS 11 HD2 0.01 -0.05 0.10 -0.04 6.97 6.98 1uh6A8 HIS 11 HE1 -0.05 0.01 -0.01 -0.04 7.75 7.66 1uh6A8 SER 12 H 0.18 0.10 0.16 -0.55 8.46 8.35 1uh6A8 SER 12 HA 0.10 0.22 0.85 -0.75 4.49 4.90 1uh6A8 SER 12 HB2 0.09 0.01 0.09 -0.04 3.95 4.09 1uh6A8 SER 12 HB3 0.06 -0.05 -0.02 -0.04 3.93 3.88 1uh6A8 SER 13 H 0.04 0.04 0.17 -0.55 8.46 8.16 1uh6A8 SER 13 HA 0.01 0.26 0.99 -0.75 4.49 4.99 1uh6A8 SER 13 HB2 0.00 -0.01 0.09 -0.04 3.95 4.00 1uh6A8 SER 13 HB3 0.01 0.04 0.12 -0.04 3.93 4.05 1uh6A8 GLY 14 H 0.02 0.18 0.23 -0.55 8.43 8.31 1uh6A8 GLY 14 HA2 0.01 -0.01 0.37 -0.51 4.01 3.88 1uh6A8 GLY 14 HA3 0.01 0.17 0.39 -0.51 4.01 4.07 1uh6A8 ALA 15 H 0.01 0.12 0.08 -0.55 8.40 8.07 1uh6A8 ALA 15 HA 0.01 0.17 0.54 -0.75 4.34 4.31 1uh6A8 ALA 15 HB3 0.01 0.00 -0.03 -0.04 1.41 1.35 1uh6A8 SER 16 H 0.00 0.01 0.12 -0.55 8.46 8.04 1uh6A8 SER 16 HA -0.01 -0.00 0.29 -0.75 4.49 4.02 1uh6A8 SER 16 HB2 -0.01 -0.00 0.07 -0.04 3.95 3.96 1uh6A8 SER 16 HB3 -0.01 -0.07 0.12 -0.04 3.93 3.94 1uh6A8 LEU 17 H -0.01 0.05 -0.07 -0.55 8.37 7.79 1uh6A8 LEU 17 HA -0.00 0.08 0.52 -0.75 4.35 4.19 1uh6A8 LEU 17 HB2 -0.00 0.02 -0.11 -0.04 1.64 1.51 1uh6A8 LEU 17 HB3 -0.00 0.01 0.17 -0.04 1.64 1.79 1uh6A8 LEU 17 HG 0.00 0.27 0.05 -0.04 1.64 1.92 1uh6A8 LEU 17 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1uh6A8 LEU 17 HD23 -0.00 -0.03 0.03 -0.04 0.89 0.86 1uh6A8 VAL 18 H -0.01 0.07 0.02 -0.55 8.24 7.77 1uh6A8 VAL 18 HA -0.01 0.03 0.43 -0.75 4.13 3.82 1uh6A8 VAL 18 HB -0.01 0.17 -0.05 -0.04 2.12 2.20 1uh6A8 VAL 18 HG13 -0.01 0.01 -0.00 -0.04 0.97 0.93 1uh6A8 VAL 18 HG23 -0.00 -0.01 -0.04 -0.04 0.95 0.85 1uh6A8 PRO 19 HA -0.01 0.15 0.46 -0.51 4.44 4.52 1uh6A8 PRO 19 HB2 -0.02 -0.05 0.06 -0.04 2.28 2.23 1uh6A8 PRO 19 HB3 -0.02 -0.05 0.11 -0.04 2.02 2.02 1uh6A8 PRO 19 HG2 -0.02 0.09 0.05 -0.04 2.03 2.11 1uh6A8 PRO 19 HG3 -0.02 -0.02 0.07 -0.04 2.03 2.02 1uh6A8 PRO 19 HD2 -0.02 0.18 0.20 -0.04 3.68 4.00 1uh6A8 PRO 19 HD3 -0.02 -0.03 0.18 -0.04 3.65 3.74 1uh6A8 ARG 20 H -0.01 0.06 -0.02 -0.55 8.46 7.93 1uh6A8 ARG 20 HA -0.02 0.17 0.65 -0.75 4.34 4.39 1uh6A8 ARG 20 HB2 -0.01 0.02 0.16 -0.04 1.90 2.02 1uh6A8 ARG 20 HB3 -0.01 0.13 -0.12 -0.04 1.80 1.76 1uh6A8 ARG 20 HG2 -0.01 -0.05 -0.11 -0.04 1.67 1.45 1uh6A8 ARG 20 HG3 -0.01 0.03 0.01 -0.04 1.67 1.66 1uh6A8 ARG 20 HD2 -0.01 -0.02 -0.16 -0.04 3.22 2.99 1uh6A8 ARG 20 HD3 -0.01 -0.04 -0.06 -0.04 3.22 3.08 1uh6A8 GLY 21 H -0.02 0.07 0.00 -0.55 8.43 7.93 1uh6A8 GLY 21 HA2 -0.02 -0.02 0.38 -0.51 4.01 3.84 1uh6A8 GLY 21 HA3 -0.02 0.11 0.39 -0.51 4.01 3.98 1uh6A8 SER 22 H -0.02 0.18 0.15 -0.55 8.46 8.23 1uh6A8 SER 22 HA -0.01 0.16 0.48 -0.75 4.49 4.37 1uh6A8 SER 22 HB2 -0.01 0.02 -0.03 -0.04 3.95 3.89 1uh6A8 SER 22 HB3 -0.01 0.28 -0.09 -0.04 3.93 4.07 1uh6A8 GLU 23 H -0.01 0.23 0.08 -0.55 8.60 8.35 1uh6A8 GLU 23 HA -0.01 0.08 0.60 -0.75 4.29 4.20 1uh6A8 GLU 23 HB2 -0.01 0.02 0.20 -0.04 2.09 2.25 1uh6A8 GLU 23 HB3 -0.01 0.05 0.06 -0.04 1.99 2.05 1uh6A8 GLU 23 HG2 -0.01 0.00 -0.03 -0.04 2.34 2.25 1uh6A8 GLU 23 HG3 -0.01 0.01 0.01 -0.04 2.34 2.30 1uh6A8 GLY 24 H -0.01 0.23 0.04 -0.55 8.43 8.14 1uh6A8 GLY 24 HA2 -0.01 0.12 0.40 -0.51 4.01 4.01 1uh6A8 GLY 24 HA3 -0.01 0.06 0.23 -0.51 4.01 3.78 1uh6A8 ALA 25 H -0.01 0.17 0.04 -0.55 8.40 8.05 1uh6A8 ALA 25 HA -0.01 -0.00 0.35 -0.75 4.34 3.93 1uh6A8 ALA 25 HB3 -0.02 0.01 0.15 -0.04 1.41 1.51 1uh6A8 ALA 26 H -0.00 0.19 0.17 -0.55 8.40 8.20 1uh6A8 ALA 26 HA -0.01 -0.06 0.71 -0.75 4.34 4.22 1uh6A8 ALA 26 HB3 -0.01 0.05 0.01 -0.04 1.41 1.42 1uh6A8 THR 27 H -0.01 0.07 0.10 -0.55 8.28 7.89 1uh6A8 THR 27 HA 0.01 0.22 0.81 -0.75 4.39 4.68 1uh6A8 THR 27 HB -0.00 0.04 -0.02 -0.04 4.32 4.29 1uh6A8 THR 27 HG23 0.02 0.03 0.03 -0.04 1.22 1.26 1uh6A8 MET 28 H 0.03 0.16 0.17 -0.55 8.47 8.28 1uh6A8 MET 28 HA 0.02 0.22 0.94 -0.75 4.52 4.95 1uh6A8 MET 28 HB2 0.04 -0.04 0.14 -0.04 2.15 2.25 1uh6A8 MET 28 HB3 0.04 0.03 -0.05 -0.04 2.03 2.00 1uh6A8 MET 28 HG2 0.02 -0.02 -0.16 -0.04 2.63 2.43 1uh6A8 MET 28 HG3 0.02 0.02 -0.06 -0.04 2.56 2.50 1uh6A8 MET 28 HE3 0.02 0.03 -0.21 -0.04 2.10 1.90 1uh6A8 ILE 29 H 0.03 0.84 0.39 -0.55 8.25 8.96 1uh6A8 ILE 29 HA 0.05 0.12 0.76 -0.75 4.18 4.35 1uh6A8 ILE 29 HB 0.04 0.04 -0.20 -0.04 1.89 1.73 1uh6A8 ILE 29 HG12 0.01 -0.08 -0.29 -0.04 1.49 1.10 1uh6A8 ILE 29 HG13 0.03 0.01 -0.16 -0.04 1.21 1.05 1uh6A8 ILE 29 HG23 0.02 -0.01 -0.45 -0.04 0.93 0.46 1uh6A8 ILE 29 HD13 0.03 -0.01 -0.41 -0.04 0.88 0.45 1uh6A8 GLU 30 H 0.05 0.14 0.16 -0.55 8.60 8.41 1uh6A8 GLU 30 HA 0.03 0.30 1.09 -0.75 4.29 4.96 1uh6A8 GLU 30 HB2 0.03 -0.05 -0.04 -0.04 2.09 1.99 1uh6A8 GLU 30 HB3 0.03 -0.00 0.04 -0.04 1.99 2.03 1uh6A8 GLU 30 HG2 0.02 0.04 -0.13 -0.04 2.34 2.23 1uh6A8 GLU 30 HG3 0.02 0.18 -0.07 -0.04 2.34 2.43 1uh6A8 VAL 31 H 0.03 0.41 0.29 -0.55 8.24 8.43 1uh6A8 VAL 31 HA 0.04 0.13 0.85 -0.75 4.13 4.39 1uh6A8 VAL 31 HB 0.04 -0.01 0.04 -0.04 2.12 2.15 1uh6A8 VAL 31 HG13 0.07 -0.00 -0.15 -0.04 0.97 0.84 1uh6A8 VAL 31 HG23 0.04 -0.01 -0.06 -0.04 0.95 0.87 1uh6A8 VAL 32 H 0.01 0.27 0.16 -0.55 8.24 8.13 1uh6A8 VAL 32 HA -0.00 0.27 0.94 -0.75 4.13 4.59 1uh6A8 VAL 32 HB -0.01 0.08 0.20 -0.04 2.12 2.36 1uh6A8 VAL 32 HG13 -0.02 -0.03 -0.14 -0.04 0.97 0.75 1uh6A8 VAL 32 HG23 0.01 0.07 -0.37 -0.04 0.95 0.63 1uh6A8 CYS 33 H -0.02 0.79 0.28 -0.55 8.50 9.00 1uh6A8 CYS 33 HA -0.10 0.12 0.76 -0.75 4.58 4.61 1uh6A8 CYS 33 HB2 -0.02 0.08 0.15 -0.04 2.97 3.14 1uh6A8 CYS 33 HB3 -0.08 -0.00 -0.04 -0.04 2.97 2.80 1uh6A8 ASN 34 H -0.16 0.56 0.27 -0.55 8.53 8.65 1uh6A8 ASN 34 HA -0.08 0.01 0.58 -0.75 4.76 4.53 1uh6A8 ASN 34 HB2 -0.19 0.13 0.47 -0.04 2.88 3.24 1uh6A8 ASN 34 HB3 -0.13 0.05 0.12 -0.04 2.79 2.78 1uh6A8 ASN 34 HD21 -0.09 0.12 0.09 -0.04 7.03 7.11 1uh6A8 ASN 34 HD22 -0.06 -0.06 -0.01 -0.04 7.74 7.57 1uh6A8 ASP 35 H -0.04 0.21 0.26 -0.55 8.40 8.29 1uh6A8 ASP 35 HA -0.09 0.26 0.66 -0.75 4.63 4.70 1uh6A8 ASP 35 HB2 0.15 -0.11 0.15 -0.04 2.71 2.86 1uh6A8 ASP 35 HB3 0.07 0.04 0.05 -0.04 2.70 2.83 1uh6A8 ARG 36 H 0.14 0.17 0.13 -0.55 8.46 8.35 1uh6A8 ARG 36 HA 0.03 0.23 0.76 -0.75 4.34 4.61 1uh6A8 ARG 36 HB2 0.12 -0.00 0.10 -0.04 1.90 2.08 1uh6A8 ARG 36 HB3 0.06 0.03 0.19 -0.04 1.80 2.04 1uh6A8 ARG 36 HG2 0.11 0.01 0.03 -0.04 1.67 1.77 1uh6A8 ARG 36 HG3 0.13 -0.00 0.06 -0.04 1.67 1.81 1uh6A8 ARG 36 HD2 0.05 0.06 -0.12 -0.04 3.22 3.16 1uh6A8 ARG 36 HD3 0.15 0.03 -0.03 -0.04 3.22 3.33 1uh6A8 LEU 37 H 0.05 0.03 -0.42 -0.55 8.37 7.49 1uh6A8 LEU 37 HA 0.03 0.20 0.70 -0.75 4.35 4.52 1uh6A8 LEU 37 HB2 0.04 0.03 0.08 -0.04 1.64 1.75 1uh6A8 LEU 37 HB3 0.02 0.04 0.06 -0.04 1.64 1.72 1uh6A8 LEU 37 HG 0.07 -0.11 -0.07 -0.04 1.64 1.49 1uh6A8 LEU 37 HD13 0.03 0.02 0.00 -0.04 0.93 0.94 1uh6A8 LEU 37 HD23 0.00 0.02 0.02 -0.04 0.89 0.90 1uh6A8 GLY 38 H 0.01 0.12 -0.23 -0.55 8.43 7.79 1uh6A8 GLY 38 HA2 -0.00 0.04 0.25 -0.51 4.01 3.79 1uh6A8 GLY 38 HA3 0.00 0.23 0.80 -0.51 4.01 4.53 1uh6A8 LYS 39 H 0.01 0.10 -0.20 -0.55 8.42 7.77 1uh6A8 LYS 39 HA -0.00 0.17 0.94 -0.75 4.32 4.68 1uh6A8 LYS 39 HB2 0.00 0.05 0.07 -0.04 1.87 1.95 1uh6A8 LYS 39 HB3 0.00 0.01 -0.04 -0.04 1.79 1.72 1uh6A8 LYS 39 HG2 0.01 -0.14 0.05 -0.04 1.46 1.35 1uh6A8 LYS 39 HG3 0.01 0.11 -0.09 -0.04 1.46 1.44 1uh6A8 LYS 39 HD2 0.01 0.03 -0.02 -0.04 1.69 1.66 1uh6A8 LYS 39 HD3 0.01 0.01 -0.04 -0.04 1.68 1.61 1uh6A8 LYS 39 HE2 0.01 0.05 -0.03 -0.04 2.99 2.97 1uh6A8 LYS 39 HE3 0.02 -0.08 -0.02 -0.04 2.99 2.87 1uh6A8 LYS 40 H -0.01 0.12 0.15 -0.55 8.42 8.13 1uh6A8 LYS 40 HA -0.02 0.10 0.63 -0.75 4.32 4.29 1uh6A8 LYS 40 HB2 -0.01 0.01 0.07 -0.04 1.87 1.90 1uh6A8 LYS 40 HB3 -0.01 -0.02 -0.06 -0.04 1.79 1.65 1uh6A8 LYS 40 HG2 -0.04 -0.02 -0.20 -0.04 1.46 1.15 1uh6A8 LYS 40 HG3 -0.03 -0.01 -0.06 -0.04 1.46 1.31 1uh6A8 LYS 40 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.59 1uh6A8 LYS 40 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 1uh6A8 LYS 40 HE2 -0.02 0.05 -0.00 -0.04 2.99 2.98 1uh6A8 LYS 40 HE3 -0.01 -0.07 0.05 -0.04 2.99 2.92 1uh6A8 VAL 41 H -0.01 0.31 0.22 -0.55 8.24 8.21 1uh6A8 VAL 41 HA 0.01 0.20 0.93 -0.75 4.13 4.52 1uh6A8 VAL 41 HB 0.01 -0.03 0.15 -0.04 2.12 2.21 1uh6A8 VAL 41 HG13 0.03 -0.00 -0.15 -0.04 0.97 0.80 1uh6A8 VAL 41 HG23 0.03 0.06 -0.13 -0.04 0.95 0.87 1uh6A8 ARG 42 H 0.01 0.22 0.14 -0.55 8.46 8.28 1uh6A8 ARG 42 HA 0.01 0.37 1.08 -0.75 4.34 5.04 1uh6A8 ARG 42 HB2 0.01 -0.01 0.10 -0.04 1.90 1.95 1uh6A8 ARG 42 HB3 0.01 -0.03 -0.08 -0.04 1.80 1.67 1uh6A8 ARG 42 HG2 0.01 0.18 -0.07 -0.04 1.67 1.75 1uh6A8 ARG 42 HG3 0.01 -0.10 -0.19 -0.04 1.67 1.35 1uh6A8 ARG 42 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.12 1uh6A8 ARG 42 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 1uh6A8 VAL 43 H 0.02 0.34 0.21 -0.55 8.24 8.26 1uh6A8 VAL 43 HA 0.02 0.20 0.87 -0.75 4.13 4.47 1uh6A8 VAL 43 HB 0.03 -0.07 -0.04 -0.04 2.12 1.99 1uh6A8 VAL 43 HG13 0.03 0.03 -0.17 -0.04 0.97 0.81 1uh6A8 VAL 43 HG23 0.03 0.05 -0.28 -0.04 0.95 0.70 1uh6A8 LYS 44 H 0.02 0.19 0.13 -0.55 8.42 8.21 1uh6A8 LYS 44 HA 0.02 0.10 0.70 -0.75 4.32 4.39 1uh6A8 LYS 44 HB2 0.02 0.01 -0.02 -0.04 1.87 1.84 1uh6A8 LYS 44 HB3 0.02 0.01 0.01 -0.04 1.79 1.80 1uh6A8 LYS 44 HG2 0.02 0.05 0.06 -0.04 1.46 1.54 1uh6A8 LYS 44 HG3 0.02 -0.03 0.18 -0.04 1.46 1.58 1uh6A8 LYS 44 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 1uh6A8 LYS 44 HD3 0.02 -0.02 -0.13 -0.04 1.68 1.50 1uh6A8 LYS 44 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.93 1uh6A8 LYS 44 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1uh6A8 CYS 45 H 0.03 0.56 0.36 -0.55 8.50 8.90 1uh6A8 CYS 45 HA 0.02 0.13 0.63 -0.75 4.58 4.60 1uh6A8 CYS 45 HB2 0.02 -0.03 0.05 -0.04 2.97 2.97 1uh6A8 CYS 45 HB3 0.02 0.08 -0.06 -0.04 2.97 2.97 1uh6A8 ASN 46 H 0.01 0.15 0.18 -0.55 8.53 8.32 1uh6A8 ASN 46 HA 0.01 0.39 1.18 -0.75 4.76 5.59 1uh6A8 ASN 46 HB2 0.00 -0.02 0.04 -0.04 2.88 2.87 1uh6A8 ASN 46 HB3 -0.00 -0.23 0.05 -0.04 2.79 2.58 1uh6A8 ASN 46 HD21 0.01 -0.08 -0.23 -0.04 7.03 6.68 1uh6A8 ASN 46 HD22 0.01 0.07 -0.20 -0.04 7.74 7.57 1uh6A8 THR 47 H -0.00 0.41 0.24 -0.55 8.28 8.38 1uh6A8 THR 47 HA -0.01 0.03 0.56 -0.75 4.39 4.22 1uh6A8 THR 47 HB -0.03 -0.06 0.08 -0.04 4.32 4.27 1uh6A8 THR 47 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.14 1uh6A8 ASP 48 H -0.01 0.01 -0.12 -0.55 8.40 7.74 1uh6A8 ASP 48 HA -0.02 0.12 0.46 -0.75 4.63 4.44 1uh6A8 ASP 48 HB2 -0.01 -0.04 0.15 -0.04 2.71 2.77 1uh6A8 ASP 48 HB3 -0.01 -0.00 -0.07 -0.04 2.70 2.57 1uh6A8 ASP 49 H -0.01 0.04 -0.45 -0.55 8.40 7.43 1uh6A8 ASP 49 HA -0.01 0.13 0.53 -0.75 4.63 4.52 1uh6A8 ASP 49 HB2 0.00 0.11 0.01 -0.04 2.71 2.79 1uh6A8 ASP 49 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.68 1uh6A8 THR 50 H -0.01 0.09 0.16 -0.55 8.28 7.96 1uh6A8 THR 50 HA 0.01 0.26 0.70 -0.75 4.39 4.60 1uh6A8 THR 50 HB 0.03 -0.11 -0.24 -0.04 4.32 3.96 1uh6A8 THR 50 HG23 -0.00 0.07 -0.19 -0.04 1.22 1.06 1uh6A8 ILE 51 H 0.05 0.63 0.14 -0.55 8.25 8.53 1uh6A8 ILE 51 HA 0.10 0.03 0.34 -0.75 4.18 3.89 1uh6A8 ILE 51 HB 0.11 -0.10 0.16 -0.04 1.89 2.02 1uh6A8 ILE 51 HG12 0.10 0.22 0.10 -0.04 1.49 1.87 1uh6A8 ILE 51 HG13 0.25 0.03 0.02 -0.04 1.21 1.46 1uh6A8 ILE 51 HG23 0.17 -0.04 -0.02 -0.04 0.93 1.00 1uh6A8 ILE 51 HD13 0.26 -0.02 -0.02 -0.04 0.88 1.05 1uh6A8 GLY 52 H 0.06 0.10 -0.50 -0.55 8.43 7.55 1uh6A8 GLY 52 HA2 0.16 0.07 0.47 -0.51 4.01 4.20 1uh6A8 GLY 52 HA3 -0.00 0.16 0.37 -0.51 4.01 4.03 1uh6A8 ASP 53 H -0.03 0.08 -0.02 -0.55 8.40 7.89 1uh6A8 ASP 53 HA -0.13 0.08 0.40 -0.75 4.63 4.22 1uh6A8 ASP 53 HB2 -0.03 -0.09 0.18 -0.04 2.71 2.73 1uh6A8 ASP 53 HB3 -0.04 0.03 0.01 -0.04 2.70 2.66 1uh6A8 LEU 54 H 0.03 0.43 -0.44 -0.55 8.37 7.85 1uh6A8 LEU 54 HA 0.03 0.05 0.41 -0.75 4.35 4.08 1uh6A8 LEU 54 HB2 0.05 -0.04 -0.11 -0.04 1.64 1.50 1uh6A8 LEU 54 HB3 0.08 0.04 0.10 -0.04 1.64 1.82 1uh6A8 LEU 54 HG 0.07 0.04 -0.30 -0.04 1.64 1.41 1uh6A8 LEU 54 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.79 1uh6A8 LEU 54 HD23 0.10 -0.01 -0.11 -0.04 0.89 0.83 1uh6A8 LYS 55 H 0.11 1.01 0.14 -0.55 8.42 9.13 1uh6A8 LYS 55 HA 0.12 -0.06 0.31 -0.75 4.32 3.94 1uh6A8 LYS 55 HB2 0.32 0.09 0.25 -0.04 1.87 2.49 1uh6A8 LYS 55 HB3 0.30 0.03 0.11 -0.04 1.79 2.19 1uh6A8 LYS 55 HG2 0.12 -0.06 -0.02 -0.04 1.46 1.46 1uh6A8 LYS 55 HG3 0.14 -0.01 0.10 -0.04 1.46 1.66 1uh6A8 LYS 55 HD2 0.21 -0.12 -0.11 -0.04 1.69 1.63 1uh6A8 LYS 55 HD3 0.25 0.11 0.10 -0.04 1.68 2.10 1uh6A8 LYS 55 HE2 0.08 0.01 0.00 -0.04 2.99 3.04 1uh6A8 LYS 55 HE3 0.13 -0.04 -0.01 -0.04 2.99 3.03 1uh6A8 LYS 56 H 0.08 0.49 -0.30 -0.55 8.42 8.14 1uh6A8 LYS 56 HA 0.20 -0.09 0.32 -0.75 4.32 4.00 1uh6A8 LYS 56 HB2 -0.11 0.11 0.13 -0.04 1.87 1.97 1uh6A8 LYS 56 HB3 -0.06 0.02 -0.02 -0.04 1.79 1.69 1uh6A8 LYS 56 HG2 -0.22 -0.04 0.04 -0.04 1.46 1.19 1uh6A8 LYS 56 HG3 -0.49 -0.01 0.05 -0.04 1.46 0.96 1uh6A8 LYS 56 HD2 -0.65 -0.01 -0.05 -0.04 1.69 0.94 1uh6A8 LYS 56 HD3 -0.29 0.01 0.01 -0.04 1.68 1.37 1uh6A8 LYS 56 HE2 -0.78 -0.04 -0.01 -0.04 2.99 2.12 1uh6A8 LYS 56 HE3 -0.71 -0.01 -0.02 -0.04 2.99 2.20 1uh6A8 LEU 57 H 0.02 0.43 -0.13 -0.55 8.37 8.15 1uh6A8 LEU 57 HA 0.03 0.00 0.35 -0.75 4.35 3.97 1uh6A8 LEU 57 HB2 0.03 0.19 0.25 -0.04 1.64 2.07 1uh6A8 LEU 57 HB3 0.03 -0.06 0.01 -0.04 1.64 1.58 1uh6A8 LEU 57 HG 0.00 0.10 0.13 -0.04 1.64 1.83 1uh6A8 LEU 57 HD13 0.01 -0.03 0.08 -0.04 0.93 0.95 1uh6A8 LEU 57 HD23 0.01 -0.02 0.04 -0.04 0.89 0.88 1uh6A8 ILE 58 H 0.06 0.46 -0.13 -0.55 8.25 8.09 1uh6A8 ILE 58 HA 0.05 -0.02 0.32 -0.75 4.18 3.78 1uh6A8 ILE 58 HB 0.08 0.20 0.12 -0.04 1.89 2.24 1uh6A8 ILE 58 HG12 0.03 -0.03 -0.09 -0.04 1.49 1.36 1uh6A8 ILE 58 HG13 0.04 -0.03 -0.05 -0.04 1.21 1.13 1uh6A8 ILE 58 HG23 0.07 -0.03 -0.16 -0.04 0.93 0.77 1uh6A8 ILE 58 HD13 0.05 -0.01 -0.21 -0.04 0.88 0.66 1uh6A8 ALA 59 H 0.12 0.65 -0.11 -0.55 8.40 8.52 1uh6A8 ALA 59 HA 0.11 -0.22 0.19 -0.75 4.34 3.67 1uh6A8 ALA 59 HB3 0.17 -0.01 -0.44 -0.04 1.41 1.08 1uh6A8 ALA 60 H 0.07 0.61 -0.43 -0.55 8.40 8.11 1uh6A8 ALA 60 HA 0.05 0.01 0.47 -0.75 4.34 4.12 1uh6A8 ALA 60 HB3 0.03 -0.03 0.04 -0.04 1.41 1.41 1uh6A8 GLN 61 H 0.05 0.57 0.12 -0.55 8.47 8.66 1uh6A8 GLN 61 HA 0.03 0.05 0.57 -0.75 4.36 4.25 1uh6A8 GLN 61 HB2 0.04 -0.03 0.16 -0.04 2.15 2.28 1uh6A8 GLN 61 HB3 0.03 -0.05 -0.03 -0.04 2.02 1.94 1uh6A8 GLN 61 HG2 0.03 0.01 -0.03 -0.04 2.40 2.37 1uh6A8 GLN 61 HG3 0.03 -0.12 -0.04 -0.04 2.39 2.22 1uh6A8 GLN 61 HE21 0.02 -0.11 0.13 -0.04 6.97 6.97 1uh6A8 GLN 61 HE22 0.02 -0.00 0.08 -0.04 7.69 7.75 1uh6A8 THR 62 H 0.06 0.82 0.17 -0.55 8.28 8.78 1uh6A8 THR 62 HA 0.03 0.07 0.50 -0.75 4.39 4.24 1uh6A8 THR 62 HB 0.06 -0.03 -0.01 -0.04 4.32 4.31 1uh6A8 THR 62 HG23 0.08 -0.00 -0.03 -0.04 1.22 1.22 1uh6A8 GLY 63 H 0.05 0.39 -0.16 -0.55 8.43 8.17 1uh6A8 GLY 63 HA2 0.03 0.07 0.32 -0.51 4.01 3.92 1uh6A8 GLY 63 HA3 0.02 0.09 0.79 -0.51 4.01 4.40 1uh6A8 THR 64 H 0.05 -0.11 -0.04 -0.55 8.28 7.64 1uh6A8 THR 64 HA 0.00 0.13 0.46 -0.75 4.39 4.23 1uh6A8 THR 64 HB 0.07 -0.08 0.13 -0.04 4.32 4.39 1uh6A8 THR 64 HG23 -0.09 0.01 -0.09 -0.04 1.22 1.02 1uh6A8 ARG 65 H 0.05 0.16 0.12 -0.55 8.46 8.22 1uh6A8 ARG 65 HA 0.10 0.31 0.93 -0.75 4.34 4.93 1uh6A8 ARG 65 HB2 -0.02 0.05 0.09 -0.04 1.90 1.98 1uh6A8 ARG 65 HB3 -0.09 -0.20 -0.05 -0.04 1.80 1.43 1uh6A8 ARG 65 HG2 0.00 -0.01 -0.00 -0.04 1.67 1.62 1uh6A8 ARG 65 HG3 0.05 0.14 -0.04 -0.04 1.67 1.78 1uh6A8 ARG 65 HD2 0.01 0.11 -0.07 -0.04 3.22 3.23 1uh6A8 ARG 65 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1uh6A8 TRP 66 H 0.35 0.28 0.10 -0.55 7.97 8.16 1uh6A8 TRP 66 HA 0.04 0.12 0.19 -0.75 4.62 4.22 1uh6A8 TRP 66 HB2 0.03 -0.01 -0.06 -0.04 3.23 3.14 1uh6A8 TRP 66 HB3 0.03 0.07 0.07 -0.04 3.23 3.36 1uh6A8 TRP 66 HD1 0.02 0.03 0.04 -0.04 7.22 7.27 1uh6A8 TRP 66 HE1 0.02 0.03 -0.02 -0.04 10.20 10.19 1uh6A8 TRP 66 HE3 0.02 -0.00 0.01 -0.04 7.59 7.58 1uh6A8 TRP 66 HZ2 0.02 0.02 -0.03 -0.04 7.44 7.41 1uh6A8 TRP 66 HZ3 0.01 -0.05 0.02 -0.04 7.13 7.08 1uh6A8 TRP 66 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.15 1uh6A8 ASN 67 H -0.49 0.03 -0.47 -0.55 8.53 7.06 1uh6A8 ASN 67 HA -0.92 0.18 0.60 -0.75 4.76 3.88 1uh6A8 ASN 67 HB2 -0.43 0.05 0.12 -0.04 2.88 2.57 1uh6A8 ASN 67 HB3 -1.00 0.00 0.04 -0.04 2.79 1.79 1uh6A8 ASN 67 HD21 -0.42 0.00 -0.00 -0.04 7.03 6.57 1uh6A8 ASN 67 HD22 -0.09 0.05 -0.01 -0.04 7.74 7.65 1uh6A8 LYS 68 H -0.09 0.73 -0.56 -0.55 8.42 7.95 1uh6A8 LYS 68 HA -0.03 0.15 0.88 -0.75 4.32 4.56 1uh6A8 LYS 68 HB2 0.02 -0.09 0.18 -0.04 1.87 1.94 1uh6A8 LYS 68 HB3 0.06 -0.06 0.24 -0.04 1.79 1.98 1uh6A8 LYS 68 HG2 -0.09 0.14 -0.47 -0.04 1.46 1.00 1uh6A8 LYS 68 HG3 -0.04 -0.02 -0.08 -0.04 1.46 1.27 1uh6A8 LYS 68 HD2 -0.00 -0.12 0.05 -0.04 1.69 1.58 1uh6A8 LYS 68 HD3 -0.03 0.08 -0.02 -0.04 1.68 1.67 1uh6A8 LYS 68 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1uh6A8 LYS 68 HE3 -0.00 -0.07 0.01 -0.04 2.99 2.89 1uh6A8 ILE 69 H -0.03 0.30 -0.25 -0.55 8.25 7.72 1uh6A8 ILE 69 HA 0.01 0.29 0.97 -0.75 4.18 4.70 1uh6A8 ILE 69 HB 0.10 0.02 0.07 -0.04 1.89 2.05 1uh6A8 ILE 69 HG12 0.18 0.01 -0.12 -0.04 1.49 1.52 1uh6A8 ILE 69 HG13 0.14 0.06 -0.75 -0.04 1.21 0.62 1uh6A8 ILE 69 HG23 0.01 -0.03 -0.14 -0.04 0.93 0.73 1uh6A8 ILE 69 HD13 0.15 -0.03 -0.29 -0.04 0.88 0.67 1uh6A8 VAL 70 H -0.06 1.00 0.35 -0.55 8.24 8.98 1uh6A8 VAL 70 HA 0.02 0.16 0.98 -0.75 4.13 4.54 1uh6A8 VAL 70 HB 0.07 -0.01 -0.09 -0.04 2.12 2.05 1uh6A8 VAL 70 HG13 0.10 0.01 -0.24 -0.04 0.97 0.80 1uh6A8 VAL 70 HG23 0.01 0.01 -0.20 -0.04 0.95 0.72 1uh6A8 LEU 71 H 0.02 0.23 0.14 -0.55 8.37 8.20 1uh6A8 LEU 71 HA -0.18 0.32 0.98 -0.75 4.35 4.72 1uh6A8 LEU 71 HB2 0.07 0.02 0.13 -0.04 1.64 1.82 1uh6A8 LEU 71 HB3 -0.10 -0.02 -0.03 -0.04 1.64 1.45 1uh6A8 LEU 71 HG 0.05 -0.05 -0.09 -0.04 1.64 1.51 1uh6A8 LEU 71 HD13 -0.13 0.01 -0.15 -0.04 0.93 0.61 1uh6A8 LEU 71 HD23 0.01 -0.03 -0.31 -0.04 0.89 0.52 1uh6A8 LYS 72 H -0.29 0.68 0.34 -0.55 8.42 8.59 1uh6A8 LYS 72 HA -0.28 0.13 1.03 -0.75 4.32 4.45 1uh6A8 LYS 72 HB2 0.09 0.00 -0.02 -0.04 1.87 1.90 1uh6A8 LYS 72 HB3 0.00 0.12 -0.13 -0.04 1.79 1.75 1uh6A8 LYS 72 HG2 0.02 0.01 -0.21 -0.04 1.46 1.23 1uh6A8 LYS 72 HG3 0.13 -0.05 -0.47 -0.04 1.46 1.03 1uh6A8 LYS 72 HD2 0.23 0.01 -0.14 -0.04 1.69 1.74 1uh6A8 LYS 72 HD3 0.06 0.08 -0.14 -0.04 1.68 1.64 1uh6A8 LYS 72 HE2 0.05 -0.04 -0.15 -0.04 2.99 2.81 1uh6A8 LYS 72 HE3 0.04 -0.02 -0.15 -0.04 2.99 2.82 1uh6A8 LYS 73 H -0.35 0.81 0.06 -0.55 8.42 8.39 1uh6A8 LYS 73 HA -0.19 0.12 1.01 -0.75 4.32 4.50 1uh6A8 LYS 73 HB2 -0.86 -0.03 -0.13 -0.04 1.87 0.81 1uh6A8 LYS 73 HB3 -0.39 -0.02 0.09 -0.04 1.79 1.43 1uh6A8 LYS 73 HG2 -0.03 0.01 -0.01 -0.04 1.46 1.38 1uh6A8 LYS 73 HG3 -0.00 -0.03 -0.10 -0.04 1.46 1.29 1uh6A8 LYS 73 HD2 0.22 -0.02 0.10 -0.04 1.69 1.96 1uh6A8 LYS 73 HD3 -0.12 -0.04 0.14 -0.04 1.68 1.62 1uh6A8 LYS 73 HE2 0.06 -0.07 0.01 -0.04 2.99 2.95 1uh6A8 LYS 73 HE3 0.08 -0.04 0.01 -0.04 2.99 3.00 1uh6A8 TRP 74 H -0.05 0.19 -0.00 -0.55 7.97 7.57 1uh6A8 TRP 74 HA -0.02 0.05 0.38 -0.75 4.62 4.27 1uh6A8 TRP 74 HB2 -0.23 0.11 -0.07 -0.04 3.23 2.99 1uh6A8 TRP 74 HB3 0.16 0.02 0.13 -0.04 3.23 3.50 1uh6A8 TRP 74 HD1 -0.10 -0.05 -0.08 -0.04 7.22 6.95 1uh6A8 TRP 74 HE1 -0.02 0.02 0.01 -0.04 10.20 10.17 1uh6A8 TRP 74 HE3 0.12 0.00 -0.01 -0.04 7.59 7.67 1uh6A8 TRP 74 HZ2 0.01 0.01 0.01 -0.04 7.44 7.42 1uh6A8 TRP 74 HZ3 0.04 0.00 -0.00 -0.04 7.13 7.13 1uh6A8 TRP 74 HH2 0.02 0.01 0.00 -0.04 7.19 7.18 1uh6A8 TYR 75 H -0.28 0.20 0.49 -0.55 8.29 8.15 1uh6A8 TYR 75 HA 0.08 0.20 0.89 -0.75 4.56 4.97 1uh6A8 TYR 75 HB2 0.08 0.00 0.02 -0.04 3.06 3.11 1uh6A8 TYR 75 HB3 0.14 0.01 -0.04 -0.04 2.98 3.05 1uh6A8 TYR 75 HD2 0.15 -0.01 -0.07 -0.04 7.15 7.18 1uh6A8 TYR 75 HE2 -0.03 0.00 0.04 -0.04 6.85 6.82 1uh6A8 THR 76 H -1.08 0.07 0.28 -0.55 8.28 6.99 1uh6A8 THR 76 HA 0.08 0.06 0.48 -0.75 4.39 4.26 1uh6A8 THR 76 HB -0.47 0.05 0.21 -0.04 4.32 4.07 1uh6A8 THR 76 HG23 0.10 -0.02 -0.06 -0.04 1.22 1.19 1uh6A8 ILE 77 H 0.10 0.17 0.22 -0.55 8.25 8.19 1uh6A8 ILE 77 HA -0.03 0.16 1.04 -0.75 4.18 4.60 1uh6A8 ILE 77 HB 0.09 -0.05 0.07 -0.04 1.89 1.96 1uh6A8 ILE 77 HG12 0.04 -0.00 -0.08 -0.04 1.49 1.40 1uh6A8 ILE 77 HG13 0.03 0.13 -0.42 -0.04 1.21 0.90 1uh6A8 ILE 77 HG23 0.07 -0.00 -0.06 -0.04 0.93 0.89 1uh6A8 ILE 77 HD13 0.07 0.01 -0.02 -0.04 0.88 0.90 1uh6A8 PHE 78 H 0.12 0.57 0.30 -0.55 8.34 8.77 1uh6A8 PHE 78 HA 0.22 0.07 0.88 -0.75 4.62 5.04 1uh6A8 PHE 78 HB2 -0.00 0.18 0.21 -0.04 3.15 3.49 1uh6A8 PHE 78 HB3 0.15 0.01 0.03 -0.04 3.06 3.21 1uh6A8 PHE 78 HD2 -0.20 -0.02 -0.43 -0.04 7.28 6.59 1uh6A8 PHE 78 HE2 -0.47 -0.00 -0.13 -0.04 7.38 6.74 1uh6A8 PHE 78 HZ -0.42 0.05 -0.08 -0.04 7.32 6.83 1uh6A8 LYS 79 H 0.24 0.09 0.16 -0.55 8.42 8.36 1uh6A8 LYS 79 HA 0.02 0.19 0.46 -0.75 4.32 4.24 1uh6A8 LYS 79 HB2 0.06 0.04 0.08 -0.04 1.87 2.01 1uh6A8 LYS 79 HB3 -0.37 -0.23 0.09 -0.04 1.79 1.24 1uh6A8 LYS 79 HG2 0.08 0.07 -0.03 -0.04 1.46 1.54 1uh6A8 LYS 79 HG3 0.12 0.06 0.03 -0.04 1.46 1.62 1uh6A8 LYS 79 HD2 -0.28 -0.01 0.05 -0.04 1.69 1.41 1uh6A8 LYS 79 HD3 -0.13 -0.03 0.09 -0.04 1.68 1.57 1uh6A8 LYS 79 HE2 0.05 0.03 -0.04 -0.04 2.99 2.99 1uh6A8 LYS 79 HE3 0.08 0.03 -0.00 -0.04 2.99 3.05 1uh6A8 ASP 80 H -0.26 0.21 0.16 -0.55 8.40 7.97 1uh6A8 ASP 80 HA 0.09 0.21 0.70 -0.75 4.63 4.88 1uh6A8 ASP 80 HB2 0.10 0.02 0.02 -0.04 2.71 2.81 1uh6A8 ASP 80 HB3 0.27 0.05 0.13 -0.04 2.70 3.11 1uh6A8 HIS 81 H -0.24 0.07 -0.23 -0.55 8.41 7.47 1uh6A8 HIS 81 HA 0.02 0.14 0.83 -0.75 4.63 4.87 1uh6A8 HIS 81 HB2 0.01 0.06 0.19 -0.04 3.26 3.48 1uh6A8 HIS 81 HB3 0.04 0.08 -0.04 -0.04 3.20 3.23 1uh6A8 HIS 81 HD2 0.00 0.01 -0.17 -0.04 6.97 6.76 1uh6A8 HIS 81 HE1 0.04 0.06 0.01 -0.04 7.75 7.82 1uh6A8 VAL 82 H 0.06 0.13 -0.19 -0.55 8.24 7.69 1uh6A8 VAL 82 HA -0.04 0.25 0.97 -0.75 4.13 4.56 1uh6A8 VAL 82 HB -0.01 -0.02 0.05 -0.04 2.12 2.10 1uh6A8 VAL 82 HG13 -0.67 0.03 -0.07 -0.04 0.97 0.22 1uh6A8 VAL 82 HG23 0.01 0.00 -0.11 -0.04 0.95 0.81 1uh6A8 SER 83 H -0.10 0.20 0.14 -0.55 8.46 8.15 1uh6A8 SER 83 HA -0.03 0.24 0.67 -0.75 4.49 4.62 1uh6A8 SER 83 HB2 -0.04 0.46 0.19 -0.04 3.95 4.52 1uh6A8 SER 83 HB3 -0.05 0.04 0.05 -0.04 3.93 3.93 1uh6A8 LEU 84 H -0.01 0.45 0.25 -0.55 8.37 8.51 1uh6A8 LEU 84 HA 0.03 0.09 0.40 -0.75 4.35 4.11 1uh6A8 LEU 84 HB2 0.01 0.01 0.04 -0.04 1.64 1.65 1uh6A8 LEU 84 HB3 0.03 0.02 -0.06 -0.04 1.64 1.60 1uh6A8 LEU 84 HG 0.07 0.02 -0.11 -0.04 1.64 1.58 1uh6A8 LEU 84 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.85 1uh6A8 LEU 84 HD23 0.03 0.03 -0.13 -0.04 0.89 0.77 1uh6A8 GLY 85 H -0.04 0.23 -0.14 -0.55 8.43 7.93 1uh6A8 GLY 85 HA2 -0.05 0.12 0.39 -0.51 4.01 3.96 1uh6A8 GLY 85 HA3 -0.05 0.06 0.26 -0.51 4.01 3.77 1uh6A8 ASP 86 H -0.14 0.35 -0.67 -0.55 8.40 7.39 1uh6A8 ASP 86 HA -0.14 0.13 0.52 -0.75 4.63 4.39 1uh6A8 ASP 86 HB2 -0.49 0.17 0.12 -0.04 2.71 2.47 1uh6A8 ASP 86 HB3 -0.37 0.02 0.03 -0.04 2.70 2.34 1uh6A8 TYR 87 H -0.15 0.19 -0.08 -0.55 8.29 7.70 1uh6A8 TYR 87 HA -0.10 0.17 0.59 -0.75 4.56 4.46 1uh6A8 TYR 87 HB2 -0.26 -0.01 0.08 -0.04 3.06 2.83 1uh6A8 TYR 87 HB3 -0.15 0.01 0.07 -0.04 2.98 2.88 1uh6A8 TYR 87 HD2 -0.52 0.03 -0.04 -0.04 7.15 6.58 1uh6A8 TYR 87 HE2 -0.40 -0.02 0.00 -0.04 6.85 6.39 1uh6A8 GLU 88 H -0.02 0.07 -0.83 -0.55 8.60 7.27 1uh6A8 GLU 88 HA -0.04 0.01 0.23 -0.75 4.29 3.73 1uh6A8 GLU 88 HB2 0.05 0.10 -0.34 -0.04 2.09 1.87 1uh6A8 GLU 88 HB3 0.03 -0.04 0.16 -0.04 1.99 2.10 1uh6A8 GLU 88 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 1uh6A8 GLU 88 HG3 -0.01 0.11 -0.10 -0.04 2.34 2.30 1uh6A8 ILE 89 H 0.04 0.32 -0.25 -0.55 8.25 7.81 1uh6A8 ILE 89 HA 0.12 0.07 0.32 -0.75 4.18 3.95 1uh6A8 ILE 89 HB 0.06 -0.09 -0.01 -0.04 1.89 1.81 1uh6A8 ILE 89 HG12 0.20 0.04 -0.05 -0.04 1.49 1.64 1uh6A8 ILE 89 HG13 0.15 -0.01 -0.10 -0.04 1.21 1.21 1uh6A8 ILE 89 HG23 0.10 -0.04 -0.07 -0.04 0.93 0.89 1uh6A8 ILE 89 HD13 0.21 -0.03 -0.04 -0.04 0.88 0.97 1uh6A8 HIS 90 H 0.18 0.05 0.12 -0.55 8.41 8.21 1uh6A8 HIS 90 HA 0.03 0.24 0.83 -0.75 4.63 4.97 1uh6A8 HIS 90 HB2 0.03 -0.02 0.00 -0.04 3.26 3.24 1uh6A8 HIS 90 HB3 0.03 -0.03 0.05 -0.04 3.20 3.20 1uh6A8 HIS 90 HD2 0.03 0.08 -0.05 -0.04 6.97 6.99 1uh6A8 HIS 90 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 1uh6A8 ASP 91 H 0.17 0.22 0.08 -0.55 8.40 8.32 1uh6A8 ASP 91 HA 0.07 0.09 0.78 -0.75 4.63 4.81 1uh6A8 ASP 91 HB2 0.07 0.07 0.16 -0.04 2.71 2.97 1uh6A8 ASP 91 HB3 0.06 -0.05 0.20 -0.04 2.70 2.87 1uh6A8 GLY 92 H 0.06 0.41 0.32 -0.55 8.43 8.68 1uh6A8 GLY 92 HA2 0.04 0.06 0.27 -0.51 4.01 3.87 1uh6A8 GLY 92 HA3 0.04 0.15 0.85 -0.51 4.01 4.55 1uh6A8 MET 93 H 0.08 0.07 -0.01 -0.55 8.47 8.05 1uh6A8 MET 93 HA 0.06 0.10 0.35 -0.75 4.52 4.28 1uh6A8 MET 93 HB2 0.12 -0.11 0.07 -0.04 2.15 2.18 1uh6A8 MET 93 HB3 0.09 -0.04 0.04 -0.04 2.03 2.08 1uh6A8 MET 93 HG2 0.06 0.10 -0.25 -0.04 2.63 2.50 1uh6A8 MET 93 HG3 0.09 0.03 0.05 -0.04 2.56 2.69 1uh6A8 MET 93 HE3 0.13 0.04 -0.02 -0.04 2.10 2.20 1uh6A8 ASN 94 H 0.05 0.17 0.19 -0.55 8.53 8.38 1uh6A8 ASN 94 HA -0.01 0.20 1.08 -0.75 4.76 5.28 1uh6A8 ASN 94 HB2 0.03 -0.04 0.18 -0.04 2.88 3.01 1uh6A8 ASN 94 HB3 -0.02 0.03 0.01 -0.04 2.79 2.77 1uh6A8 ASN 94 HD21 0.02 -0.08 -0.04 -0.04 7.03 6.90 1uh6A8 ASN 94 HD22 0.01 0.03 -0.06 -0.04 7.74 7.68 1uh6A8 LEU 95 H -0.07 0.65 0.38 -0.55 8.37 8.78 1uh6A8 LEU 95 HA -0.13 0.19 1.01 -0.75 4.35 4.66 1uh6A8 LEU 95 HB2 -0.13 -0.02 -0.03 -0.04 1.64 1.42 1uh6A8 LEU 95 HB3 -0.27 0.04 0.05 -0.04 1.64 1.42 1uh6A8 LEU 95 HG -0.01 -0.12 -0.60 -0.04 1.64 0.87 1uh6A8 LEU 95 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.78 1uh6A8 LEU 95 HD23 -0.07 0.01 -0.15 -0.04 0.89 0.64 1uh6A8 GLU 96 H -0.30 0.75 0.39 -0.55 8.60 8.89 1uh6A8 GLU 96 HA -0.39 0.16 1.02 -0.75 4.29 4.32 1uh6A8 GLU 96 HB2 -0.31 0.08 0.18 -0.04 2.09 1.99 1uh6A8 GLU 96 HB3 -0.97 0.05 -0.00 -0.04 1.99 1.02 1uh6A8 GLU 96 HG2 -0.25 -0.06 -0.10 -0.04 2.34 1.89 1uh6A8 GLU 96 HG3 -0.16 -0.03 -0.01 -0.04 2.34 2.09 1uh6A8 LEU 97 H -0.43 0.44 0.27 -0.55 8.37 8.10 1uh6A8 LEU 97 HA -0.38 0.16 0.79 -0.75 4.35 4.16 1uh6A8 LEU 97 HB2 -0.21 -0.09 -0.10 -0.04 1.64 1.20 1uh6A8 LEU 97 HB3 -0.25 -0.01 -0.53 -0.04 1.64 0.81 1uh6A8 LEU 97 HG -0.53 -0.02 -0.38 -0.04 1.64 0.67 1uh6A8 LEU 97 HD13 -0.38 0.00 -0.14 -0.04 0.93 0.37 1uh6A8 LEU 97 HD23 -0.02 0.00 -0.18 -0.04 0.89 0.65 1uh6A8 TYR 98 H -0.28 0.45 0.37 -0.55 8.29 8.27 1uh6A8 TYR 98 HA -0.36 0.14 0.86 -0.75 4.56 4.44 1uh6A8 TYR 98 HB2 -0.14 0.01 0.03 -0.04 3.06 2.93 1uh6A8 TYR 98 HB3 -0.11 0.02 -0.06 -0.04 2.98 2.79 1uh6A8 TYR 98 HD2 -0.12 -0.02 -0.04 -0.04 7.15 6.94 1uh6A8 TYR 98 HE2 -0.10 -0.01 -0.08 -0.04 6.85 6.62 1uh6A8 TYR 99 H 0.06 0.20 0.16 -0.55 8.29 8.16 1uh6A8 TYR 99 HA 0.02 0.35 0.86 -0.75 4.56 5.03 1uh6A8 TYR 99 HB2 0.02 -0.02 0.11 -0.04 3.06 3.14 1uh6A8 TYR 99 HB3 0.01 0.04 0.08 -0.04 2.98 3.06 1uh6A8 TYR 99 HD2 0.03 0.18 0.07 -0.04 7.15 7.38 1uh6A8 TYR 99 HE2 0.01 -0.07 -0.04 -0.04 6.85 6.71 1uh6A8 GLN 100 H 0.08 0.15 -0.10 -0.55 8.47 8.06 1uh6A8 GLN 100 HA 0.02 0.14 0.24 -0.75 4.36 4.01 1uh6A8 GLN 100 HB2 -0.02 0.04 0.16 -0.04 2.15 2.29 1uh6A8 GLN 100 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 1uh6A8 GLN 100 HG2 -0.01 -0.09 -0.23 -0.04 2.40 2.03 1uh6A8 GLN 100 HG3 -0.06 0.13 -0.05 -0.04 2.39 2.38 1uh6A8 GLN 100 HE21 -0.04 0.03 -0.01 -0.04 6.97 6.90 1uh6A8 GLN 100 HE22 -0.03 -0.01 -0.04 -0.04 7.69 7.57