============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 4 1.000 -14.102 15.793 24.939 -99.200 -91.000 HIS 28 0.900 -6.807 -5.594 4.542 -99.200 -91.000 PHE 30 1.000 -8.078 1.430 7.111 -99.200 -91.000 HIS 51 0.900 -4.811 8.769 9.914 -99.200 -91.000 TYR 52 0.840 -7.940 4.306 11.674 -99.200 -91.000 HIS 57 0.900 -8.388 6.673 6.957 -99.200 -91.000 TYR 64 0.840 -4.489 0.863 -0.568 -99.200 -91.000 PHE 79 1.000 -12.111 -10.747 -12.599 -99.200 -91.000 PHE 103 1.000 -43.035 -4.299 -6.282 -99.200 -91.000 HIS 112 0.900 -45.026 -2.318 -2.027 -99.200 -91.000 TYR 113 0.840 -39.567 0.648 -2.654 -99.200 -91.000 HIS 118 0.900 -41.973 0.479 0.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zu1A17 ALA 2 HA 0.01 -0.00 0.16 -0.75 4.34 3.75 1zu1A17 ALA 2 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1zu1A17 ASP 3 H 0.03 0.21 0.13 -0.55 8.40 8.22 1zu1A17 ASP 3 HA 0.06 0.17 0.73 -0.75 4.63 4.84 1zu1A17 ASP 3 HB2 0.02 0.07 -0.18 -0.04 2.71 2.58 1zu1A17 ASP 3 HB3 0.02 -0.03 0.03 -0.04 2.70 2.69 1zu1A17 GLU 4 H 0.06 0.14 0.10 -0.55 8.60 8.34 1zu1A17 GLU 4 HA 0.04 0.05 0.49 -0.75 4.29 4.11 1zu1A17 GLU 4 HB2 0.04 0.01 0.13 -0.04 2.09 2.23 1zu1A17 GLU 4 HB3 0.03 -0.00 0.13 -0.04 1.99 2.10 1zu1A17 GLU 4 HG2 0.06 -0.03 0.04 -0.04 2.34 2.37 1zu1A17 GLU 4 HG3 0.09 0.03 -0.19 -0.04 2.34 2.23 1zu1A17 PHE 5 H 0.19 -0.02 -0.49 -0.55 8.34 7.47 1zu1A17 PHE 5 HA -0.00 0.08 0.45 -0.75 4.62 4.39 1zu1A17 PHE 5 HB2 -0.00 -0.02 0.00 -0.04 3.15 3.09 1zu1A17 PHE 5 HB3 -0.00 0.02 -0.06 -0.04 3.06 2.98 1zu1A17 PHE 5 HD2 -0.00 -0.01 -0.07 -0.04 7.28 7.16 1zu1A17 PHE 5 HE2 -0.00 -0.02 -0.02 -0.04 7.38 7.30 1zu1A17 PHE 5 HZ -0.00 -0.01 0.01 -0.04 7.32 7.28 1zu1A17 GLY 6 H -1.30 0.24 0.19 -0.55 8.43 7.02 1zu1A17 GLY 6 HA2 -0.21 0.07 0.42 -0.51 4.01 3.79 1zu1A17 GLY 6 HA3 -0.23 0.05 0.29 -0.51 4.01 3.61 1zu1A17 ASN 7 H -0.15 0.23 0.14 -0.55 8.53 8.19 1zu1A17 ASN 7 HA -0.17 0.15 0.68 -0.75 4.76 4.67 1zu1A17 ASN 7 HB2 -0.05 -0.00 -0.04 -0.04 2.88 2.74 1zu1A17 ASN 7 HB3 -0.04 0.02 0.12 -0.04 2.79 2.85 1zu1A17 ASN 7 HD21 -0.02 0.01 0.08 -0.04 7.03 7.06 1zu1A17 ASN 7 HD22 0.15 -0.02 -0.03 -0.04 7.74 7.81 1zu1A17 GLY 8 H -0.05 0.30 0.20 -0.55 8.43 8.33 1zu1A17 GLY 8 HA2 -0.03 0.11 0.40 -0.51 4.01 3.98 1zu1A17 GLY 8 HA3 -0.04 0.07 0.25 -0.51 4.01 3.78 1zu1A17 ASP 9 H -0.02 0.32 0.18 -0.55 8.40 8.34 1zu1A17 ASP 9 HA -0.01 0.08 0.71 -0.75 4.63 4.66 1zu1A17 ASP 9 HB2 -0.01 0.02 -0.18 -0.04 2.71 2.51 1zu1A17 ASP 9 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.64 1zu1A17 ALA 10 H -0.00 0.11 0.13 -0.55 8.40 8.09 1zu1A17 ALA 10 HA -0.00 0.07 0.46 -0.75 4.34 4.12 1zu1A17 ALA 10 HB3 0.00 0.01 0.13 -0.04 1.41 1.50 1zu1A17 LEU 11 H 0.00 0.42 0.35 -0.55 8.37 8.59 1zu1A17 LEU 11 HA 0.00 0.07 0.51 -0.75 4.35 4.18 1zu1A17 LEU 11 HB2 0.00 0.10 -0.28 -0.04 1.64 1.42 1zu1A17 LEU 11 HB3 0.00 0.11 -0.03 -0.04 1.64 1.68 1zu1A17 LEU 11 HG 0.01 -0.15 0.12 -0.04 1.64 1.58 1zu1A17 LEU 11 HD13 0.00 0.02 0.10 -0.04 0.93 1.01 1zu1A17 LEU 11 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 1zu1A17 ASP 12 H 0.01 0.14 0.15 -0.55 8.40 8.15 1zu1A17 ASP 12 HA 0.01 0.10 0.49 -0.75 4.63 4.49 1zu1A17 ASP 12 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 1zu1A17 ASP 12 HB3 0.01 -0.00 0.08 -0.04 2.70 2.75 1zu1A17 LEU 13 H 0.01 -0.10 -0.46 -0.55 8.37 7.28 1zu1A17 LEU 13 HA 0.03 0.09 0.50 -0.75 4.35 4.22 1zu1A17 LEU 13 HB2 0.01 -0.09 0.01 -0.04 1.64 1.53 1zu1A17 LEU 13 HB3 0.02 0.19 0.04 -0.04 1.64 1.85 1zu1A17 LEU 13 HG 0.05 0.04 0.01 -0.04 1.64 1.69 1zu1A17 LEU 13 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 1zu1A17 LEU 13 HD23 0.02 0.02 -0.14 -0.04 0.89 0.75 1zu1A17 PRO 14 HA 0.00 -0.01 0.37 -0.51 4.44 4.29 1zu1A17 PRO 14 HB2 -0.00 0.04 -0.09 -0.04 2.28 2.19 1zu1A17 PRO 14 HB3 -0.01 -0.15 -0.07 -0.04 2.02 1.76 1zu1A17 PRO 14 HG2 0.00 0.16 -0.02 -0.04 2.03 2.13 1zu1A17 PRO 14 HG3 0.01 0.02 -0.01 -0.04 2.03 2.02 1zu1A17 PRO 14 HD2 0.03 0.22 0.23 -0.04 3.68 4.12 1zu1A17 PRO 14 HD3 0.04 0.11 0.21 -0.04 3.65 3.97 1zu1A17 VAL 15 H -0.01 0.04 0.17 -0.55 8.24 7.89 1zu1A17 VAL 15 HA -0.02 0.15 0.76 -0.75 4.13 4.27 1zu1A17 VAL 15 HB -0.00 0.26 -0.14 -0.04 2.12 2.19 1zu1A17 VAL 15 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.89 1zu1A17 VAL 15 HG23 -0.01 -0.06 -0.12 -0.04 0.95 0.72 1zu1A17 GLY 16 H -0.02 0.18 0.06 -0.55 8.43 8.10 1zu1A17 GLY 16 HA2 -0.04 0.16 0.29 -0.51 4.01 3.91 1zu1A17 GLY 16 HA3 -0.03 0.09 0.41 -0.51 4.01 3.98 1zu1A17 LYS 17 H -0.03 0.26 0.11 -0.55 8.42 8.20 1zu1A17 LYS 17 HA -0.02 0.10 0.38 -0.75 4.32 4.02 1zu1A17 LYS 17 HB2 -0.03 0.08 0.11 -0.04 1.87 1.98 1zu1A17 LYS 17 HB3 -0.02 0.01 0.11 -0.04 1.79 1.85 1zu1A17 LYS 17 HG2 -0.01 0.01 -0.15 -0.04 1.46 1.26 1zu1A17 LYS 17 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.44 1zu1A17 LYS 17 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 1zu1A17 LYS 17 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1zu1A17 LYS 17 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1zu1A17 LYS 17 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1zu1A17 ASP 18 H -0.02 0.11 -0.19 -0.55 8.40 7.75 1zu1A17 ASP 18 HA -0.01 0.10 0.39 -0.75 4.63 4.35 1zu1A17 ASP 18 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.67 1zu1A17 ASP 18 HB3 -0.01 0.09 -0.01 -0.04 2.70 2.73 1zu1A17 ALA 19 H -0.01 0.09 -0.24 -0.55 8.40 7.70 1zu1A17 ALA 19 HA -0.01 0.12 0.43 -0.75 4.34 4.13 1zu1A17 ALA 19 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1zu1A17 VAL 20 H -0.03 0.42 -0.09 -0.55 8.24 8.00 1zu1A17 VAL 20 HA -0.10 0.08 0.37 -0.75 4.13 3.72 1zu1A17 VAL 20 HB -0.02 0.01 0.07 -0.04 2.12 2.14 1zu1A17 VAL 20 HG13 -0.01 0.00 -0.20 -0.04 0.97 0.73 1zu1A17 VAL 20 HG23 0.01 0.02 -0.08 -0.04 0.95 0.86 1zu1A17 ASN 21 H -0.04 0.59 -0.14 -0.55 8.53 8.40 1zu1A17 ASN 21 HA -0.05 0.00 0.38 -0.75 4.76 4.34 1zu1A17 ASN 21 HB2 -0.02 -0.02 0.10 -0.04 2.88 2.90 1zu1A17 ASN 21 HB3 -0.02 0.09 0.18 -0.04 2.79 3.00 1zu1A17 ASN 21 HD21 -0.01 0.04 -0.04 -0.04 7.03 6.99 1zu1A17 ASN 21 HD22 -0.01 -0.01 -0.07 -0.04 7.74 7.61 1zu1A17 SER 22 H -0.02 0.52 -0.14 -0.55 8.46 8.26 1zu1A17 SER 22 HA -0.01 -0.01 0.38 -0.75 4.49 4.10 1zu1A17 SER 22 HB2 -0.00 0.08 0.17 -0.04 3.95 4.15 1zu1A17 SER 22 HB3 0.00 -0.02 0.05 -0.04 3.93 3.91 1zu1A17 LEU 23 H -0.04 0.58 -0.17 -0.55 8.37 8.20 1zu1A17 LEU 23 HA 0.05 0.01 0.36 -0.75 4.35 4.02 1zu1A17 LEU 23 HB2 -0.02 0.05 0.10 -0.04 1.64 1.73 1zu1A17 LEU 23 HB3 -0.15 0.10 0.14 -0.04 1.64 1.68 1zu1A17 LEU 23 HG 0.08 -0.03 -0.13 -0.04 1.64 1.52 1zu1A17 LEU 23 HD13 0.18 -0.01 0.01 -0.04 0.93 1.07 1zu1A17 LEU 23 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 1zu1A17 ILE 24 H -0.12 0.47 -0.27 -0.55 8.25 7.79 1zu1A17 ILE 24 HA 0.03 0.01 0.31 -0.75 4.18 3.78 1zu1A17 ILE 24 HB -0.09 0.14 0.12 -0.04 1.89 2.02 1zu1A17 ILE 24 HG12 -0.40 -0.07 -0.20 -0.04 1.49 0.78 1zu1A17 ILE 24 HG13 -0.61 0.10 -0.05 -0.04 1.21 0.61 1zu1A17 ILE 24 HG23 -0.00 -0.01 -0.28 -0.04 0.93 0.60 1zu1A17 ILE 24 HD13 -0.10 -0.05 -0.23 -0.04 0.88 0.46 1zu1A17 ARG 25 H -0.01 0.59 -0.03 -0.55 8.46 8.45 1zu1A17 ARG 25 HA 0.01 -0.00 0.43 -0.75 4.34 4.02 1zu1A17 ARG 25 HB2 0.00 0.07 0.13 -0.04 1.90 2.06 1zu1A17 ARG 25 HB3 0.01 -0.04 0.06 -0.04 1.80 1.78 1zu1A17 ARG 25 HG2 -0.01 0.23 0.01 -0.04 1.67 1.86 1zu1A17 ARG 25 HG3 -0.00 -0.05 -0.01 -0.04 1.67 1.57 1zu1A17 ARG 25 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1zu1A17 ARG 25 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.10 1zu1A17 GLU 26 H 0.03 0.63 -0.12 -0.55 8.60 8.59 1zu1A17 GLU 26 HA 0.02 0.02 0.49 -0.75 4.29 4.07 1zu1A17 GLU 26 HB2 0.05 0.10 0.07 -0.04 2.09 2.27 1zu1A17 GLU 26 HB3 0.04 -0.05 0.08 -0.04 1.99 2.02 1zu1A17 GLU 26 HG2 0.02 -0.04 0.03 -0.04 2.34 2.30 1zu1A17 GLU 26 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 1zu1A17 ASN 27 H 0.05 0.35 -0.53 -0.55 8.53 7.85 1zu1A17 ASN 27 HA 0.17 0.10 0.78 -0.75 4.76 5.05 1zu1A17 ASN 27 HB2 -0.12 0.16 0.14 -0.04 2.88 3.02 1zu1A17 ASN 27 HB3 -0.66 -0.16 0.20 -0.04 2.79 2.14 1zu1A17 ASN 27 HD21 0.15 0.51 0.03 -0.04 7.03 7.69 1zu1A17 ASN 27 HD22 0.11 -0.05 -0.09 -0.04 7.74 7.67 1zu1A17 SER 28 H 0.08 0.29 -0.07 -0.55 8.46 8.21 1zu1A17 SER 28 HA 0.04 0.31 0.51 -0.75 4.49 4.60 1zu1A17 SER 28 HB2 0.04 -0.07 0.14 -0.04 3.95 4.02 1zu1A17 SER 28 HB3 0.04 0.10 0.21 -0.04 3.93 4.23 1zu1A17 HIS 29 H 0.35 0.06 -0.48 -0.55 8.41 7.79 1zu1A17 HIS 29 HA -0.02 0.09 0.50 -0.75 4.63 4.44 1zu1A17 HIS 29 HB2 -0.03 0.01 0.07 -0.04 3.26 3.27 1zu1A17 HIS 29 HB3 -0.03 -0.01 0.05 -0.04 3.20 3.17 1zu1A17 HIS 29 HD2 -0.01 -0.00 -0.07 -0.04 6.97 6.84 1zu1A17 HIS 29 HE1 -0.11 0.08 0.09 -0.04 7.75 7.76 1zu1A17 ILE 30 H -0.48 0.43 -0.03 -0.55 8.25 7.63 1zu1A17 ILE 30 HA -0.19 0.11 0.79 -0.75 4.18 4.14 1zu1A17 ILE 30 HB -0.45 -0.18 0.11 -0.04 1.89 1.33 1zu1A17 ILE 30 HG12 -1.33 -0.03 0.07 -0.04 1.49 0.16 1zu1A17 ILE 30 HG13 -1.55 0.08 0.02 -0.04 1.21 -0.29 1zu1A17 ILE 30 HG23 -0.38 0.01 -0.14 -0.04 0.93 0.38 1zu1A17 ILE 30 HD13 -0.58 -0.00 -0.00 -0.04 0.88 0.26 1zu1A17 PHE 31 H -0.17 0.58 0.28 -0.55 8.34 8.47 1zu1A17 PHE 31 HA 0.09 0.08 0.99 -0.75 4.62 5.03 1zu1A17 PHE 31 HB2 -0.11 0.11 0.04 -0.04 3.15 3.15 1zu1A17 PHE 31 HB3 -0.20 -0.02 0.01 -0.04 3.06 2.81 1zu1A17 PHE 31 HD2 0.02 0.10 -0.15 -0.04 7.28 7.20 1zu1A17 PHE 31 HE2 0.08 -0.03 -0.04 -0.04 7.38 7.34 1zu1A17 PHE 31 HZ 0.07 0.01 -0.03 -0.04 7.32 7.33 1zu1A17 SER 32 H 0.26 0.45 0.32 -0.55 8.46 8.94 1zu1A17 SER 32 HA 0.06 0.19 0.67 -0.75 4.49 4.66 1zu1A17 SER 32 HB2 0.04 -0.04 0.16 -0.04 3.95 4.08 1zu1A17 SER 32 HB3 0.06 0.19 -0.19 -0.04 3.93 3.94 1zu1A17 ASP 33 H 0.04 0.21 0.14 -0.55 8.40 8.25 1zu1A17 ASP 33 HA 0.07 0.09 0.42 -0.75 4.63 4.46 1zu1A17 ASP 33 HB2 0.02 0.01 0.06 -0.04 2.71 2.77 1zu1A17 ASP 33 HB3 0.02 0.01 0.10 -0.04 2.70 2.79 1zu1A17 THR 34 H 0.04 -0.05 -0.44 -0.55 8.28 7.28 1zu1A17 THR 34 HA -0.00 0.42 0.74 -0.75 4.39 4.80 1zu1A17 THR 34 HB -0.00 -0.03 0.03 -0.04 4.32 4.27 1zu1A17 THR 34 HG23 0.01 0.01 -0.20 -0.04 1.22 1.00 1zu1A17 GLN 35 H 0.05 0.14 -0.05 -0.55 8.47 8.06 1zu1A17 GLN 35 HA -0.08 0.13 0.66 -0.75 4.36 4.32 1zu1A17 GLN 35 HB2 -0.01 0.05 -0.34 -0.04 2.15 1.81 1zu1A17 GLN 35 HB3 0.02 -0.03 -0.17 -0.04 2.02 1.80 1zu1A17 GLN 35 HG2 -0.01 -0.02 -0.42 -0.04 2.40 1.91 1zu1A17 GLN 35 HG3 -0.03 0.05 -0.24 -0.04 2.39 2.13 1zu1A17 GLN 35 HE21 -0.01 -0.01 -0.21 -0.04 6.97 6.70 1zu1A17 GLN 35 HE22 -0.00 0.01 -0.12 -0.04 7.69 7.53 1zu1A17 CYS 36 H -0.12 0.79 0.22 -0.55 8.50 8.83 1zu1A17 CYS 36 HA 0.23 0.22 1.01 -0.75 4.58 5.28 1zu1A17 CYS 36 HB2 -0.37 0.04 -0.01 -0.04 2.97 2.58 1zu1A17 CYS 36 HB3 -0.33 0.01 0.12 -0.04 2.97 2.73 1zu1A17 LYS 37 H 0.11 0.82 0.29 -0.55 8.42 9.09 1zu1A17 LYS 37 HA -0.01 0.05 0.52 -0.75 4.32 4.13 1zu1A17 LYS 37 HB2 -0.08 0.04 0.21 -0.04 1.87 1.99 1zu1A17 LYS 37 HB3 -0.04 0.01 0.09 -0.04 1.79 1.81 1zu1A17 LYS 37 HG2 -0.00 -0.06 -0.07 -0.04 1.46 1.28 1zu1A17 LYS 37 HG3 0.01 0.08 -0.06 -0.04 1.46 1.44 1zu1A17 LYS 37 HD2 -0.05 0.12 0.14 -0.04 1.69 1.87 1zu1A17 LYS 37 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 1zu1A17 LYS 37 HE2 0.01 -0.09 -0.08 -0.04 2.99 2.79 1zu1A17 LYS 37 HE3 -0.00 -0.01 -0.19 -0.04 2.99 2.75 1zu1A17 VAL 38 H 0.05 0.16 0.00 -0.55 8.24 7.90 1zu1A17 VAL 38 HA -0.37 0.13 0.42 -0.75 4.13 3.56 1zu1A17 VAL 38 HB 0.15 -0.06 0.04 -0.04 2.12 2.20 1zu1A17 VAL 38 HG13 -0.14 0.01 -0.19 -0.04 0.97 0.60 1zu1A17 VAL 38 HG23 -0.60 0.02 0.03 -0.04 0.95 0.35 1zu1A17 CYS 39 H 0.09 0.03 -0.35 -0.55 8.50 7.72 1zu1A17 CYS 39 HA 0.04 0.17 0.55 -0.75 4.58 4.59 1zu1A17 CYS 39 HB2 0.21 -0.01 -0.04 -0.04 2.97 3.09 1zu1A17 CYS 39 HB3 0.19 0.01 0.05 -0.04 2.97 3.18 1zu1A17 SER 40 H 0.00 0.18 -0.63 -0.55 8.46 7.47 1zu1A17 SER 40 HA -0.01 0.01 0.35 -0.75 4.49 4.09 1zu1A17 SER 40 HB2 0.01 0.03 -0.03 -0.04 3.95 3.92 1zu1A17 SER 40 HB3 0.00 -0.06 0.15 -0.04 3.93 3.97 1zu1A17 ALA 41 H -0.05 0.50 -0.03 -0.55 8.40 8.27 1zu1A17 ALA 41 HA -0.04 0.11 0.83 -0.75 4.34 4.49 1zu1A17 ALA 41 HB3 -0.08 0.03 -0.09 -0.04 1.41 1.24 1zu1A17 VAL 42 H -0.06 0.16 0.16 -0.55 8.24 7.96 1zu1A17 VAL 42 HA -0.07 0.15 0.75 -0.75 4.13 4.21 1zu1A17 VAL 42 HB -0.04 -0.02 0.10 -0.04 2.12 2.12 1zu1A17 VAL 42 HG13 -0.03 0.01 -0.03 -0.04 0.97 0.89 1zu1A17 VAL 42 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.87 1zu1A17 LEU 43 H -0.07 0.81 0.01 -0.55 8.37 8.58 1zu1A17 LEU 43 HA -0.09 0.09 0.69 -0.75 4.35 4.27 1zu1A17 LEU 43 HB2 -0.08 -0.06 -0.29 -0.04 1.64 1.17 1zu1A17 LEU 43 HB3 -0.11 -0.04 -0.09 -0.04 1.64 1.36 1zu1A17 LEU 43 HG -0.29 -0.00 -0.59 -0.04 1.64 0.71 1zu1A17 LEU 43 HD13 -0.47 -0.01 -0.23 -0.04 0.93 0.18 1zu1A17 LEU 43 HD23 -0.41 0.04 -0.29 -0.04 0.89 0.18 1zu1A17 ILE 44 H -0.04 0.21 -0.09 -0.55 8.25 7.78 1zu1A17 ILE 44 HA -0.02 0.08 0.34 -0.75 4.18 3.83 1zu1A17 ILE 44 HB -0.01 0.03 0.09 -0.04 1.89 1.96 1zu1A17 ILE 44 HG12 -0.02 -0.01 0.05 -0.04 1.49 1.46 1zu1A17 ILE 44 HG13 -0.01 -0.02 -0.12 -0.04 1.21 1.03 1zu1A17 ILE 44 HG23 -0.02 0.02 0.01 -0.04 0.93 0.90 1zu1A17 ILE 44 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 1zu1A17 SER 45 H -0.02 0.08 -0.41 -0.55 8.46 7.56 1zu1A17 SER 45 HA -0.00 0.20 0.72 -0.75 4.49 4.66 1zu1A17 SER 45 HB2 -0.00 -0.10 -0.01 -0.04 3.95 3.79 1zu1A17 SER 45 HB3 0.00 -0.04 0.09 -0.04 3.93 3.94 1zu1A17 GLU 46 H 0.00 0.22 0.16 -0.55 8.60 8.44 1zu1A17 GLU 46 HA 0.01 0.13 0.44 -0.75 4.29 4.12 1zu1A17 GLU 46 HB2 0.01 0.07 0.16 -0.04 2.09 2.29 1zu1A17 GLU 46 HB3 0.01 0.02 0.15 -0.04 1.99 2.13 1zu1A17 GLU 46 HG2 0.00 0.04 -0.12 -0.04 2.34 2.22 1zu1A17 GLU 46 HG3 0.01 -0.03 0.09 -0.04 2.34 2.37 1zu1A17 SER 47 H 0.00 0.10 -0.19 -0.55 8.46 7.82 1zu1A17 SER 47 HA -0.01 0.12 0.39 -0.75 4.49 4.24 1zu1A17 SER 47 HB2 0.01 0.04 0.07 -0.04 3.95 4.02 1zu1A17 SER 47 HB3 0.01 0.29 0.17 -0.04 3.93 4.36 1zu1A17 GLN 48 H -0.01 0.16 -0.34 -0.55 8.47 7.73 1zu1A17 GLN 48 HA -0.03 0.08 0.46 -0.75 4.36 4.11 1zu1A17 GLN 48 HB2 -0.05 0.05 0.07 -0.04 2.15 2.18 1zu1A17 GLN 48 HB3 -0.05 0.06 0.07 -0.04 2.02 2.06 1zu1A17 GLN 48 HG2 -0.02 -0.06 0.02 -0.04 2.40 2.31 1zu1A17 GLN 48 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.34 1zu1A17 GLN 48 HE21 -0.00 -0.10 -0.12 -0.04 6.97 6.71 1zu1A17 GLN 48 HE22 -0.00 0.07 -0.09 -0.04 7.69 7.63 1zu1A17 LYS 49 H -0.03 0.40 -0.11 -0.55 8.42 8.13 1zu1A17 LYS 49 HA -0.21 0.01 0.39 -0.75 4.32 3.76 1zu1A17 LYS 49 HB2 0.11 0.03 0.01 -0.04 1.87 1.99 1zu1A17 LYS 49 HB3 0.02 0.11 0.11 -0.04 1.79 1.99 1zu1A17 LYS 49 HG2 0.05 0.08 0.07 -0.04 1.46 1.62 1zu1A17 LYS 49 HG3 0.20 -0.05 -0.22 -0.04 1.46 1.35 1zu1A17 LYS 49 HD2 0.10 -0.01 0.01 -0.04 1.69 1.76 1zu1A17 LYS 49 HD3 0.05 0.06 0.08 -0.04 1.68 1.82 1zu1A17 LYS 49 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 1zu1A17 LYS 49 HE3 0.03 -0.02 -0.09 -0.04 2.99 2.87 1zu1A17 LEU 50 H 0.00 0.68 -0.07 -0.55 8.37 8.43 1zu1A17 LEU 50 HA 0.03 -0.02 0.32 -0.75 4.35 3.93 1zu1A17 LEU 50 HB2 -0.02 0.11 0.11 -0.04 1.64 1.80 1zu1A17 LEU 50 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.52 1zu1A17 LEU 50 HG 0.01 0.11 0.03 -0.04 1.64 1.74 1zu1A17 LEU 50 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1zu1A17 LEU 50 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.75 1zu1A17 ALA 51 H -0.03 0.44 -0.24 -0.55 8.40 8.02 1zu1A17 ALA 51 HA -0.04 0.05 0.52 -0.75 4.34 4.12 1zu1A17 ALA 51 HB3 -0.03 0.01 0.11 -0.04 1.41 1.45 1zu1A17 HIS 52 H -0.05 0.68 -0.02 -0.55 8.41 8.47 1zu1A17 HIS 52 HA -0.18 -0.04 0.39 -0.75 4.63 4.05 1zu1A17 HIS 52 HB2 -0.26 0.05 0.10 -0.04 3.26 3.11 1zu1A17 HIS 52 HB3 -0.59 0.04 0.13 -0.04 3.20 2.74 1zu1A17 HIS 52 HD2 -1.04 0.04 -0.32 -0.04 6.97 5.60 1zu1A17 HIS 52 HE1 -0.05 0.06 -0.06 -0.04 7.75 7.65 1zu1A17 TYR 53 H -0.24 0.65 -0.03 -0.55 8.29 8.11 1zu1A17 TYR 53 HA -0.80 0.02 0.37 -0.75 4.56 3.40 1zu1A17 TYR 53 HB2 -0.18 0.07 0.05 -0.04 3.06 2.96 1zu1A17 TYR 53 HB3 -0.28 -0.04 0.05 -0.04 2.98 2.67 1zu1A17 TYR 53 HD2 -0.66 0.01 -0.07 -0.04 7.15 6.39 1zu1A17 TYR 53 HE2 -0.45 0.00 -0.03 -0.04 6.85 6.33 1zu1A17 GLN 54 H -0.06 0.24 -0.52 -0.55 8.47 7.59 1zu1A17 GLN 54 HA -0.01 0.10 0.65 -0.75 4.36 4.34 1zu1A17 GLN 54 HB2 -0.04 0.12 0.11 -0.04 2.15 2.30 1zu1A17 GLN 54 HB3 -0.03 -0.07 0.08 -0.04 2.02 1.96 1zu1A17 GLN 54 HG2 -0.01 -0.00 -0.20 -0.04 2.40 2.14 1zu1A17 GLN 54 HG3 -0.01 0.02 -0.06 -0.04 2.39 2.30 1zu1A17 GLN 54 HE21 -0.03 0.38 -0.07 -0.04 6.97 7.21 1zu1A17 GLN 54 HE22 -0.05 0.36 0.08 -0.04 7.69 8.05 1zu1A17 SER 55 H -0.12 0.31 -0.22 -0.55 8.46 7.89 1zu1A17 SER 55 HA -0.05 -0.00 0.44 -0.75 4.49 4.12 1zu1A17 SER 55 HB2 -0.14 0.18 0.16 -0.04 3.95 4.12 1zu1A17 SER 55 HB3 -0.21 0.09 0.20 -0.04 3.93 3.97 1zu1A17 ARG 56 H -0.03 0.17 0.20 -0.55 8.46 8.25 1zu1A17 ARG 56 HA -0.00 0.13 0.46 -0.75 4.34 4.17 1zu1A17 ARG 56 HB2 -0.01 0.07 0.16 -0.04 1.90 2.07 1zu1A17 ARG 56 HB3 -0.02 -0.01 0.11 -0.04 1.80 1.83 1zu1A17 ARG 56 HG2 -0.01 0.03 0.02 -0.04 1.67 1.67 1zu1A17 ARG 56 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.58 1zu1A17 ARG 56 HD2 0.00 -0.03 0.08 -0.04 3.22 3.24 1zu1A17 ARG 56 HD3 -0.00 0.03 0.04 -0.04 3.22 3.25 1zu1A17 LYS 57 H -0.05 0.07 -0.16 -0.55 8.42 7.73 1zu1A17 LYS 57 HA -0.03 0.09 0.42 -0.75 4.32 4.05 1zu1A17 LYS 57 HB2 -0.04 0.01 0.08 -0.04 1.87 1.88 1zu1A17 LYS 57 HB3 -0.08 0.00 0.06 -0.04 1.79 1.73 1zu1A17 LYS 57 HG2 -0.04 0.03 -0.02 -0.04 1.46 1.40 1zu1A17 LYS 57 HG3 -0.05 0.03 -0.17 -0.04 1.46 1.24 1zu1A17 LYS 57 HD2 -0.02 -0.05 0.08 -0.04 1.69 1.65 1zu1A17 LYS 57 HD3 -0.02 0.00 0.01 -0.04 1.68 1.64 1zu1A17 LYS 57 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1zu1A17 LYS 57 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1zu1A17 HIS 58 H -0.06 0.13 -0.28 -0.55 8.41 7.66 1zu1A17 HIS 58 HA -0.12 0.01 0.37 -0.75 4.63 4.14 1zu1A17 HIS 58 HB2 -0.56 -0.01 0.08 -0.04 3.26 2.73 1zu1A17 HIS 58 HB3 -0.20 0.26 0.12 -0.04 3.20 3.34 1zu1A17 HIS 58 HD2 -0.04 0.11 -0.14 -0.04 6.97 6.86 1zu1A17 HIS 58 HE1 -0.56 -0.06 -0.06 -0.04 7.75 7.03 1zu1A17 ALA 59 H 0.04 0.42 -0.19 -0.55 8.40 8.12 1zu1A17 ALA 59 HA -0.05 0.03 0.36 -0.75 4.34 3.92 1zu1A17 ALA 59 HB3 0.03 0.05 0.07 -0.04 1.41 1.52 1zu1A17 ASN 60 H -0.03 0.49 -0.20 -0.55 8.53 8.24 1zu1A17 ASN 60 HA -0.01 0.01 0.44 -0.75 4.76 4.45 1zu1A17 ASN 60 HB2 -0.01 0.02 0.11 -0.04 2.88 2.96 1zu1A17 ASN 60 HB3 -0.02 0.09 0.18 -0.04 2.79 3.00 1zu1A17 ASN 60 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.01 1zu1A17 ASN 60 HD22 -0.00 -0.00 -0.01 -0.04 7.74 7.69 1zu1A17 LYS 61 H -0.06 0.58 -0.11 -0.55 8.42 8.28 1zu1A17 LYS 61 HA 0.00 0.01 0.42 -0.75 4.32 3.99 1zu1A17 LYS 61 HB2 -0.05 0.14 0.14 -0.04 1.87 2.06 1zu1A17 LYS 61 HB3 -0.07 -0.02 -0.04 -0.04 1.79 1.62 1zu1A17 LYS 61 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 1zu1A17 LYS 61 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.37 1zu1A17 LYS 61 HD2 0.01 0.07 -0.13 -0.04 1.69 1.59 1zu1A17 LYS 61 HD3 0.04 -0.09 0.07 -0.04 1.68 1.66 1zu1A17 LYS 61 HE2 0.03 -0.07 0.02 -0.04 2.99 2.92 1zu1A17 LYS 61 HE3 0.02 -0.02 0.04 -0.04 2.99 2.99 1zu1A17 VAL 62 H -0.14 0.65 -0.11 -0.55 8.24 8.09 1zu1A17 VAL 62 HA 0.07 -0.03 0.45 -0.75 4.13 3.87 1zu1A17 VAL 62 HB -0.08 0.11 0.15 -0.04 2.12 2.26 1zu1A17 VAL 62 HG13 0.14 -0.01 -0.08 -0.04 0.97 0.98 1zu1A17 VAL 62 HG23 -0.19 0.00 -0.01 -0.04 0.95 0.70 1zu1A17 ARG 63 H 0.00 0.61 -0.11 -0.55 8.46 8.42 1zu1A17 ARG 63 HA 0.04 0.00 0.40 -0.75 4.34 4.03 1zu1A17 ARG 63 HB2 0.01 0.11 0.20 -0.04 1.90 2.18 1zu1A17 ARG 63 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 1zu1A17 ARG 63 HG2 0.02 -0.03 0.03 -0.04 1.67 1.65 1zu1A17 ARG 63 HG3 0.02 0.08 0.06 -0.04 1.67 1.78 1zu1A17 ARG 63 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.12 1zu1A17 ARG 63 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.10 1zu1A17 ARG 64 H 0.03 0.52 -0.15 -0.55 8.46 8.30 1zu1A17 ARG 64 HA 0.02 0.01 0.45 -0.75 4.34 4.06 1zu1A17 ARG 64 HB2 0.05 0.13 0.19 -0.04 1.90 2.22 1zu1A17 ARG 64 HB3 0.04 -0.04 0.02 -0.04 1.80 1.77 1zu1A17 ARG 64 HG2 0.01 0.09 0.06 -0.04 1.67 1.79 1zu1A17 ARG 64 HG3 0.02 -0.05 -0.01 -0.04 1.67 1.59 1zu1A17 ARG 64 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1zu1A17 ARG 64 HD3 0.01 0.00 0.00 -0.04 3.22 3.19 1zu1A17 TYR 65 H 0.16 0.59 -0.06 -0.55 8.29 8.42 1zu1A17 TYR 65 HA 0.00 0.00 0.44 -0.75 4.56 4.25 1zu1A17 TYR 65 HB2 0.01 0.05 0.14 -0.04 3.06 3.21 1zu1A17 TYR 65 HB3 0.01 0.07 0.22 -0.04 2.98 3.23 1zu1A17 TYR 65 HD2 0.00 0.04 -0.02 -0.04 7.15 7.13 1zu1A17 TYR 65 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 1zu1A17 MET 66 H 0.12 0.70 -0.05 -0.55 8.47 8.69 1zu1A17 MET 66 HA -0.07 -0.03 0.41 -0.75 4.52 4.09 1zu1A17 MET 66 HB2 0.04 0.12 0.15 -0.04 2.15 2.42 1zu1A17 MET 66 HB3 0.01 -0.03 0.03 -0.04 2.03 1.99 1zu1A17 MET 66 HG2 0.16 0.06 0.07 -0.04 2.63 2.88 1zu1A17 MET 66 HG3 0.08 -0.05 -0.03 -0.04 2.56 2.52 1zu1A17 MET 66 HE3 0.18 -0.02 -0.02 -0.04 2.10 2.20 1zu1A17 ALA 67 H -0.02 0.38 -0.34 -0.55 8.40 7.88 1zu1A17 ALA 67 HA -0.04 0.03 0.37 -0.75 4.34 3.95 1zu1A17 ALA 67 HB3 -0.02 0.03 0.09 -0.04 1.41 1.48 1zu1A17 ILE 68 H -0.13 0.38 -0.45 -0.55 8.25 7.51 1zu1A17 ILE 68 HA -0.07 -0.00 0.45 -0.75 4.18 3.80 1zu1A17 ILE 68 HB -0.29 0.16 0.14 -0.04 1.89 1.86 1zu1A17 ILE 68 HG12 -0.05 -0.08 0.03 -0.04 1.49 1.35 1zu1A17 ILE 68 HG13 -0.08 0.22 0.14 -0.04 1.21 1.44 1zu1A17 ILE 68 HG23 -0.10 -0.04 0.02 -0.04 0.93 0.77 1zu1A17 ILE 68 HD13 -0.04 -0.03 0.03 -0.04 0.88 0.80 1zu1A17 ASN 69 H -0.15 0.33 -0.27 -0.55 8.53 7.89 1zu1A17 ASN 69 HA -0.10 -0.04 0.51 -0.75 4.76 4.37 1zu1A17 ASN 69 HB2 -0.14 -0.05 0.12 -0.04 2.88 2.76 1zu1A17 ASN 69 HB3 -0.10 0.19 0.22 -0.04 2.79 3.06 1zu1A17 ASN 69 HD21 -0.06 0.02 0.04 -0.04 7.03 6.98 1zu1A17 ASN 69 HD22 -0.06 -0.07 0.00 -0.04 7.74 7.56 1zu1A17 GLN 70 H -0.07 0.17 0.28 -0.55 8.47 8.31 1zu1A17 GLN 70 HA -0.06 0.05 0.40 -0.75 4.36 3.99 1zu1A17 GLN 70 HB2 -0.04 -0.06 0.16 -0.04 2.15 2.17 1zu1A17 GLN 70 HB3 -0.03 -0.04 0.06 -0.04 2.02 1.97 1zu1A17 GLN 70 HG2 -0.03 0.02 0.09 -0.04 2.40 2.45 1zu1A17 GLN 70 HG3 -0.04 0.16 0.19 -0.04 2.39 2.66 1zu1A17 GLN 70 HE21 -0.01 0.03 0.05 -0.04 6.97 6.99 1zu1A17 GLN 70 HE22 -0.00 -0.05 0.04 -0.04 7.69 7.64 1zu1A17 GLY 71 H -0.07 0.23 0.30 -0.55 8.43 8.34 1zu1A17 GLY 71 HA2 -0.20 0.07 0.41 -0.51 4.01 3.78 1zu1A17 GLY 71 HA3 -0.19 0.10 0.54 -0.51 4.01 3.95 1zu1A17 GLU 72 H -0.14 0.35 0.16 -0.55 8.60 8.42 1zu1A17 GLU 72 HA -0.03 0.03 0.50 -0.75 4.29 4.03 1zu1A17 GLU 72 HB2 -0.05 0.27 0.03 -0.04 2.09 2.30 1zu1A17 GLU 72 HB3 -0.02 -0.08 0.13 -0.04 1.99 1.98 1zu1A17 GLU 72 HG2 -0.03 0.07 0.06 -0.04 2.34 2.40 1zu1A17 GLU 72 HG3 0.01 -0.07 -0.06 -0.04 2.34 2.18 1zu1A17 ASP 73 H -0.05 0.47 -0.54 -0.55 8.40 7.73 1zu1A17 ASP 73 HA -0.03 0.13 0.29 -0.75 4.63 4.26 1zu1A17 ASP 73 HB2 -0.03 0.01 0.06 -0.04 2.71 2.70 1zu1A17 ASP 73 HB3 -0.05 0.08 0.02 -0.04 2.70 2.71 1zu1A17 SER 74 H -0.02 0.03 -0.48 -0.55 8.46 7.44 1zu1A17 SER 74 HA -0.01 0.05 0.38 -0.75 4.49 4.15 1zu1A17 SER 74 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.86 1zu1A17 SER 74 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95 1zu1A17 VAL 75 H -0.01 0.43 -0.34 -0.55 8.24 7.77 1zu1A17 VAL 75 HA -0.00 0.14 0.68 -0.75 4.13 4.19 1zu1A17 VAL 75 HB -0.00 -0.00 -0.03 -0.04 2.12 2.05 1zu1A17 VAL 75 HG13 -0.00 -0.03 -0.16 -0.04 0.97 0.74 1zu1A17 VAL 75 HG23 -0.01 -0.03 -0.08 -0.04 0.95 0.79 1zu1A17 PRO 76 HA -0.00 0.15 0.47 -0.51 4.44 4.55 1zu1A17 PRO 76 HB2 0.00 -0.00 0.19 -0.04 2.28 2.43 1zu1A17 PRO 76 HB3 0.00 0.03 0.10 -0.04 2.02 2.12 1zu1A17 PRO 76 HG2 0.00 0.00 0.11 -0.04 2.03 2.10 1zu1A17 PRO 76 HG3 0.00 0.01 0.10 -0.04 2.03 2.10 1zu1A17 PRO 76 HD2 -0.00 0.05 0.15 -0.04 3.68 3.84 1zu1A17 PRO 76 HD3 -0.00 0.15 0.16 -0.04 3.65 3.92 1zu1A17 ALA 77 H -0.01 0.71 0.06 -0.55 8.40 8.62 1zu1A17 ALA 77 HA -0.00 0.08 0.66 -0.75 4.34 4.32 1zu1A17 ALA 77 HB3 -0.00 -0.00 -0.11 -0.04 1.41 1.25 1zu1A17 LYS 78 H -0.00 0.07 0.10 -0.55 8.42 8.03 1zu1A17 LYS 78 HA -0.04 0.11 0.47 -0.75 4.32 4.11 1zu1A17 LYS 78 HB2 0.01 0.13 0.13 -0.04 1.87 2.10 1zu1A17 LYS 78 HB3 -0.01 -0.09 0.17 -0.04 1.79 1.83 1zu1A17 LYS 78 HG2 0.00 -0.01 0.09 -0.04 1.46 1.50 1zu1A17 LYS 78 HG3 0.01 0.00 0.07 -0.04 1.46 1.50 1zu1A17 LYS 78 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 1zu1A17 LYS 78 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.67 1zu1A17 LYS 78 HE2 -0.01 0.03 -0.31 -0.04 2.99 2.66 1zu1A17 LYS 78 HE3 -0.00 0.01 -0.10 -0.04 2.99 2.86 1zu1A17 LYS 79 H -0.11 0.13 0.16 -0.55 8.42 8.05 1zu1A17 LYS 79 HA -0.28 -0.01 0.42 -0.75 4.32 3.69 1zu1A17 LYS 79 HB2 -0.25 0.06 0.17 -0.04 1.87 1.81 1zu1A17 LYS 79 HB3 -0.39 -0.05 0.14 -0.04 1.79 1.44 1zu1A17 LYS 79 HG2 -1.74 -0.06 -0.06 -0.04 1.46 -0.45 1zu1A17 LYS 79 HG3 -0.50 0.17 0.23 -0.04 1.46 1.32 1zu1A17 LYS 79 HD2 -0.24 -0.07 0.02 -0.04 1.69 1.36 1zu1A17 LYS 79 HD3 -0.31 -0.01 0.02 -0.04 1.68 1.35 1zu1A17 LYS 79 HE2 -0.16 -0.03 0.05 -0.04 2.99 2.81 1zu1A17 LYS 79 HE3 -0.07 -0.05 0.03 -0.04 2.99 2.85 1zu1A17 PHE 80 H -0.04 0.10 -0.22 -0.55 8.34 7.62 1zu1A17 PHE 80 HA -0.00 0.16 0.71 -0.75 4.62 4.73 1zu1A17 PHE 80 HB2 -0.01 -0.04 -0.05 -0.04 3.15 3.02 1zu1A17 PHE 80 HB3 -0.00 -0.00 -0.01 -0.04 3.06 3.00 1zu1A17 PHE 80 HD2 -0.01 -0.01 -0.02 -0.04 7.28 7.20 1zu1A17 PHE 80 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 1zu1A17 PHE 80 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 1zu1A17 LYS 81 H 0.16 0.20 0.02 -0.55 8.42 8.24 1zu1A17 LYS 81 HA 0.06 0.15 0.77 -0.75 4.32 4.54 1zu1A17 LYS 81 HB2 0.05 0.01 0.14 -0.04 1.87 2.02 1zu1A17 LYS 81 HB3 0.03 0.02 0.14 -0.04 1.79 1.95 1zu1A17 LYS 81 HG2 0.03 -0.05 -0.03 -0.04 1.46 1.37 1zu1A17 LYS 81 HG3 0.03 0.03 -0.05 -0.04 1.46 1.44 1zu1A17 LYS 81 HD2 0.04 0.06 -0.52 -0.04 1.69 1.22 1zu1A17 LYS 81 HD3 0.04 -0.02 -0.11 -0.04 1.68 1.56 1zu1A17 LYS 81 HE2 0.01 -0.01 -0.13 -0.04 2.99 2.82 1zu1A17 LYS 81 HE3 0.00 0.15 -0.12 -0.04 2.99 2.98 1zu1A17 ALA 82 H 0.08 0.27 -0.23 -0.55 8.40 7.98 1zu1A17 ALA 82 HA 0.02 0.07 0.38 -0.75 4.34 4.05 1zu1A17 ALA 82 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 1zu1A17 ALA 83 H 0.03 0.10 -0.43 -0.55 8.40 7.55 1zu1A17 ALA 83 HA 0.01 0.17 0.57 -0.75 4.34 4.34 1zu1A17 ALA 83 HB3 0.01 0.02 -0.11 -0.04 1.41 1.29 1zu1A17 PRO 84 HA 0.01 -0.01 0.45 -0.51 4.44 4.38 1zu1A17 PRO 84 HB2 0.01 0.03 0.08 -0.04 2.28 2.36 1zu1A17 PRO 84 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 1zu1A17 PRO 84 HG2 0.01 0.04 0.14 -0.04 2.03 2.18 1zu1A17 PRO 84 HG3 0.01 0.05 0.09 -0.04 2.03 2.13 1zu1A17 PRO 84 HD2 0.01 0.11 0.17 -0.04 3.68 3.93 1zu1A17 PRO 84 HD3 0.01 0.15 0.14 -0.04 3.65 3.91 1zu1A17 ALA 85 H 0.01 0.15 0.29 -0.55 8.40 8.31 1zu1A17 ALA 85 HA 0.01 0.17 0.63 -0.75 4.34 4.39 1zu1A17 ALA 85 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 1zu1A17 GLU 86 H 0.01 0.01 0.09 -0.55 8.60 8.16 1zu1A17 GLU 86 HA 0.01 0.11 0.45 -0.75 4.29 4.10 1zu1A17 GLU 86 HB2 0.01 0.02 0.05 -0.04 2.09 2.12 1zu1A17 GLU 86 HB3 0.01 -0.10 0.05 -0.04 1.99 1.90 1zu1A17 GLU 86 HG2 0.01 -0.06 0.08 -0.04 2.34 2.33 1zu1A17 GLU 86 HG3 0.01 0.05 0.03 -0.04 2.34 2.38 1zu1A17 ILE 87 H 0.00 0.17 0.08 -0.55 8.25 7.95 1zu1A17 ILE 87 HA 0.00 0.19 0.74 -0.75 4.18 4.35 1zu1A17 ILE 87 HB 0.00 0.03 0.18 -0.04 1.89 2.06 1zu1A17 ILE 87 HG12 0.00 -0.04 -0.01 -0.04 1.49 1.41 1zu1A17 ILE 87 HG13 0.01 0.14 -0.40 -0.04 1.21 0.91 1zu1A17 ILE 87 HG23 -0.00 -0.01 0.19 -0.04 0.93 1.07 1zu1A17 ILE 87 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.81 1zu1A17 SER 88 H 0.00 0.05 -0.05 -0.55 8.46 7.91 1zu1A17 SER 88 HA -0.00 0.24 0.80 -0.75 4.49 4.78 1zu1A17 SER 88 HB2 0.00 0.06 0.13 -0.04 3.95 4.09 1zu1A17 SER 88 HB3 0.00 0.03 -0.02 -0.04 3.93 3.91 1zu1A17 ASP 89 H 0.00 0.02 0.01 -0.55 8.40 7.89 1zu1A17 ASP 89 HA 0.00 0.19 0.66 -0.75 4.63 4.73 1zu1A17 ASP 89 HB2 0.00 0.02 -0.16 -0.04 2.71 2.53 1zu1A17 ASP 89 HB3 0.00 -0.02 -0.02 -0.04 2.70 2.62 1zu1A17 GLY 90 H 0.00 0.19 -0.02 -0.55 8.43 8.06 1zu1A17 GLY 90 HA2 0.00 0.07 0.28 -0.51 4.01 3.85 1zu1A17 GLY 90 HA3 0.01 0.11 0.33 -0.51 4.01 3.94 1zu1A17 GLU 91 H 0.01 0.26 0.12 -0.55 8.60 8.44 1zu1A17 GLU 91 HA 0.00 0.18 0.73 -0.75 4.29 4.45 1zu1A17 GLU 91 HB2 -0.01 0.14 -0.20 -0.04 2.09 1.97 1zu1A17 GLU 91 HB3 -0.02 -0.05 -0.02 -0.04 1.99 1.87 1zu1A17 GLU 91 HG2 -0.02 -0.27 -0.02 -0.04 2.34 1.98 1zu1A17 GLU 91 HG3 -0.01 0.09 0.14 -0.04 2.34 2.51 1zu1A17 ASP 92 H 0.01 0.24 0.15 -0.55 8.40 8.24 1zu1A17 ASP 92 HA 0.03 0.12 0.44 -0.75 4.63 4.46 1zu1A17 ASP 92 HB2 0.02 0.09 0.13 -0.04 2.71 2.91 1zu1A17 ASP 92 HB3 0.01 -0.03 0.19 -0.04 2.70 2.83 1zu1A17 ARG 93 H -0.01 0.10 -0.01 -0.55 8.46 7.99 1zu1A17 ARG 93 HA 0.04 0.33 0.47 -0.75 4.34 4.42 1zu1A17 ARG 93 HB2 -0.12 -0.02 0.04 -0.04 1.90 1.76 1zu1A17 ARG 93 HB3 -0.33 0.06 0.12 -0.04 1.80 1.60 1zu1A17 ARG 93 HG2 -0.04 -0.07 0.09 -0.04 1.67 1.61 1zu1A17 ARG 93 HG3 -0.14 0.05 0.05 -0.04 1.67 1.59 1zu1A17 ARG 93 HD2 -0.11 0.04 0.10 -0.04 3.22 3.20 1zu1A17 ARG 93 HD3 0.06 -0.00 -0.03 -0.04 3.22 3.21 1zu1A17 SER 94 H 0.01 0.15 -0.64 -0.55 8.46 7.43 1zu1A17 SER 94 HA -0.04 0.14 0.69 -0.75 4.49 4.53 1zu1A17 SER 94 HB2 -0.02 -0.05 0.15 -0.04 3.95 3.99 1zu1A17 SER 94 HB3 -0.04 -0.02 -0.02 -0.04 3.93 3.82 1zu1A17 LYS 95 H 0.11 0.28 -0.09 -0.55 8.42 8.17 1zu1A17 LYS 95 HA 0.21 0.11 0.68 -0.75 4.32 4.56 1zu1A17 LYS 95 HB2 0.06 0.06 0.07 -0.04 1.87 2.03 1zu1A17 LYS 95 HB3 0.06 -0.01 0.08 -0.04 1.79 1.88 1zu1A17 LYS 95 HG2 0.05 -0.08 -0.39 -0.04 1.46 0.99 1zu1A17 LYS 95 HG3 0.04 -0.03 -0.04 -0.04 1.46 1.39 1zu1A17 LYS 95 HD2 0.09 0.06 0.00 -0.04 1.69 1.79 1zu1A17 LYS 95 HD3 0.04 -0.06 -0.03 -0.04 1.68 1.59 1zu1A17 LYS 95 HE2 0.03 -0.06 0.02 -0.04 2.99 2.95 1zu1A17 LYS 95 HE3 0.05 -0.05 0.08 -0.04 2.99 3.03 1zu1A17 CYS 96 H 0.18 0.42 0.29 -0.55 8.50 8.85 1zu1A17 CYS 96 HA -0.10 0.15 0.88 -0.75 4.58 4.76 1zu1A17 CYS 96 HB2 0.01 0.01 -0.16 -0.04 2.97 2.79 1zu1A17 CYS 96 HB3 0.05 0.00 0.02 -0.04 2.97 3.01 1zu1A17 CYS 97 H -0.07 0.69 0.17 -0.55 8.50 8.75 1zu1A17 CYS 97 HA 0.38 0.17 0.75 -0.75 4.58 5.12 1zu1A17 CYS 97 HB2 0.47 0.11 -0.14 -0.04 2.97 3.37 1zu1A17 CYS 97 HB3 -0.11 0.01 0.04 -0.04 2.97 2.86 1zu1A17 PRO 98 HA 0.03 0.09 0.45 -0.51 4.44 4.50 1zu1A17 PRO 98 HB2 0.06 0.10 0.02 -0.04 2.28 2.41 1zu1A17 PRO 98 HB3 0.05 0.05 0.08 -0.04 2.02 2.15 1zu1A17 PRO 98 HG2 0.13 0.04 0.05 -0.04 2.03 2.21 1zu1A17 PRO 98 HG3 0.09 0.07 0.02 -0.04 2.03 2.16 1zu1A17 PRO 98 HD2 0.25 0.14 0.14 -0.04 3.68 4.18 1zu1A17 PRO 98 HD3 0.12 0.14 -0.09 -0.04 3.65 3.78 1zu1A17 VAL 99 H 0.15 0.09 -0.26 -0.55 8.24 7.67 1zu1A17 VAL 99 HA 0.04 0.12 0.37 -0.75 4.13 3.91 1zu1A17 VAL 99 HB 0.10 -0.04 -0.00 -0.04 2.12 2.13 1zu1A17 VAL 99 HG13 -0.13 0.02 -0.08 -0.04 0.97 0.74 1zu1A17 VAL 99 HG23 0.19 0.01 0.02 -0.04 0.95 1.13 1zu1A17 CYS 100 H 0.06 0.09 -0.33 -0.55 8.50 7.78 1zu1A17 CYS 100 HA 0.01 0.18 0.66 -0.75 4.58 4.68 1zu1A17 CYS 100 HB2 0.05 -0.01 -0.04 -0.04 2.97 2.93 1zu1A17 CYS 100 HB3 0.05 0.02 0.02 -0.04 2.97 3.02 1zu1A17 ASN 101 H 0.01 0.06 -0.19 -0.55 8.53 7.86 1zu1A17 ASN 101 HA -0.02 -0.05 0.34 -0.75 4.76 4.27 1zu1A17 ASN 101 HB2 -0.01 0.08 -0.03 -0.04 2.88 2.89 1zu1A17 ASN 101 HB3 -0.02 0.09 0.02 -0.04 2.79 2.84 1zu1A17 ASN 101 HD21 -0.01 0.02 0.03 -0.04 7.03 7.02 1zu1A17 ASN 101 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.66 1zu1A17 MET 102 H -0.11 0.29 0.04 -0.55 8.47 8.14 1zu1A17 MET 102 HA -0.15 0.13 0.59 -0.75 4.52 4.34 1zu1A17 MET 102 HB2 -0.28 -0.01 0.07 -0.04 2.15 1.89 1zu1A17 MET 102 HB3 -0.14 0.17 -0.15 -0.04 2.03 1.88 1zu1A17 MET 102 HG2 -0.14 -0.06 -0.42 -0.04 2.63 1.98 1zu1A17 MET 102 HG3 -0.45 -0.07 -0.21 -0.04 2.56 1.79 1zu1A17 MET 102 HE3 -0.41 0.00 -0.12 -0.04 2.10 1.54 1zu1A17 THR 103 H -0.30 0.19 0.16 -0.55 8.28 7.78 1zu1A17 THR 103 HA -0.43 0.16 0.90 -0.75 4.39 4.26 1zu1A17 THR 103 HB -0.10 0.13 0.17 -0.04 4.32 4.49 1zu1A17 THR 103 HG23 -0.09 -0.01 -0.13 -0.04 1.22 0.95 1zu1A17 PHE 104 H -0.05 0.69 0.21 -0.55 8.34 8.63 1zu1A17 PHE 104 HA -0.02 0.09 0.81 -0.75 4.62 4.74 1zu1A17 PHE 104 HB2 -0.00 0.10 -0.15 -0.04 3.15 3.06 1zu1A17 PHE 104 HB3 -0.00 -0.13 -0.02 -0.04 3.06 2.87 1zu1A17 PHE 104 HD2 -0.02 -0.03 -0.40 -0.04 7.28 6.79 1zu1A17 PHE 104 HE2 -0.15 0.06 -0.34 -0.04 7.38 6.91 1zu1A17 PHE 104 HZ -0.49 -0.02 -0.18 -0.04 7.32 6.59 1zu1A17 SER 105 H 0.14 0.11 0.15 -0.55 8.46 8.31 1zu1A17 SER 105 HA 0.05 0.12 0.49 -0.75 4.49 4.40 1zu1A17 SER 105 HB2 0.04 0.03 0.06 -0.04 3.95 4.04 1zu1A17 SER 105 HB3 0.04 0.03 0.12 -0.04 3.93 4.09 1zu1A17 SER 106 H 0.09 0.03 0.02 -0.55 8.46 8.06 1zu1A17 SER 106 HA 0.03 0.29 0.78 -0.75 4.49 4.84 1zu1A17 SER 106 HB2 0.02 -0.11 0.04 -0.04 3.95 3.86 1zu1A17 SER 106 HB3 0.01 -0.03 0.09 -0.04 3.93 3.95 1zu1A17 PRO 107 HA -0.04 0.33 0.49 -0.51 4.44 4.72 1zu1A17 PRO 107 HB2 -0.03 0.02 0.05 -0.04 2.28 2.28 1zu1A17 PRO 107 HB3 -0.01 0.10 0.17 -0.04 2.02 2.24 1zu1A17 PRO 107 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.07 1zu1A17 PRO 107 HG3 -0.01 0.09 0.10 -0.04 2.03 2.18 1zu1A17 PRO 107 HD2 0.00 0.09 0.27 -0.04 3.68 4.00 1zu1A17 PRO 107 HD3 0.01 0.24 0.22 -0.04 3.65 4.08 1zu1A17 VAL 108 H -0.03 0.14 -0.19 -0.55 8.24 7.62 1zu1A17 VAL 108 HA -0.05 0.10 0.40 -0.75 4.13 3.83 1zu1A17 VAL 108 HB -0.02 -0.02 0.03 -0.04 2.12 2.07 1zu1A17 VAL 108 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.89 1zu1A17 VAL 108 HG23 -0.02 0.02 0.03 -0.04 0.95 0.94 1zu1A17 VAL 109 H -0.05 0.17 -0.29 -0.55 8.24 7.51 1zu1A17 VAL 109 HA -0.06 0.08 0.45 -0.75 4.13 3.84 1zu1A17 VAL 109 HB 0.01 0.08 0.12 -0.04 2.12 2.29 1zu1A17 VAL 109 HG13 0.11 0.01 -0.02 -0.04 0.97 1.02 1zu1A17 VAL 109 HG23 0.03 -0.01 0.04 -0.04 0.95 0.97 1zu1A17 ALA 110 H -0.31 0.30 -0.16 -0.55 8.40 7.69 1zu1A17 ALA 110 HA -2.02 0.01 0.26 -0.75 4.34 1.83 1zu1A17 ALA 110 HB3 -0.26 0.09 -0.01 -0.04 1.41 1.19 1zu1A17 GLU 111 H -0.17 0.57 -0.05 -0.55 8.60 8.40 1zu1A17 GLU 111 HA -0.08 0.06 0.42 -0.75 4.29 3.93 1zu1A17 GLU 111 HB2 -0.06 -0.01 0.03 -0.04 2.09 2.01 1zu1A17 GLU 111 HB3 -0.08 0.00 0.08 -0.04 1.99 1.95 1zu1A17 GLU 111 HG2 -0.07 0.08 0.15 -0.04 2.34 2.46 1zu1A17 GLU 111 HG3 -0.05 0.03 -0.07 -0.04 2.34 2.21 1zu1A17 SER 112 H -0.10 0.33 -0.30 -0.55 8.46 7.86 1zu1A17 SER 112 HA -0.03 0.03 0.37 -0.75 4.49 4.11 1zu1A17 SER 112 HB2 -0.04 0.07 0.15 -0.04 3.95 4.09 1zu1A17 SER 112 HB3 -0.02 -0.07 0.02 -0.04 3.93 3.82 1zu1A17 HIS 113 H -0.07 0.54 -0.20 -0.55 8.41 8.13 1zu1A17 HIS 113 HA -0.02 -0.06 0.43 -0.75 4.63 4.22 1zu1A17 HIS 113 HB2 -0.03 0.02 0.07 -0.04 3.26 3.29 1zu1A17 HIS 113 HB3 -0.24 0.18 0.14 -0.04 3.20 3.23 1zu1A17 HIS 113 HD2 -0.36 0.06 -0.22 -0.04 6.97 6.41 1zu1A17 HIS 113 HE1 0.10 0.03 -0.16 -0.04 7.75 7.67 1zu1A17 TYR 114 H 0.11 0.47 -0.11 -0.55 8.29 8.21 1zu1A17 TYR 114 HA -0.81 -0.03 0.33 -0.75 4.56 3.30 1zu1A17 TYR 114 HB2 -0.15 0.14 0.14 -0.04 3.06 3.15 1zu1A17 TYR 114 HB3 -0.16 -0.02 0.07 -0.04 2.98 2.82 1zu1A17 TYR 114 HD2 -0.08 0.12 0.07 -0.04 7.15 7.22 1zu1A17 TYR 114 HE2 0.17 0.03 0.05 -0.04 6.85 7.07 1zu1A17 ILE 115 H -0.04 0.26 -0.70 -0.55 8.25 7.21 1zu1A17 ILE 115 HA 0.01 0.13 0.78 -0.75 4.18 4.35 1zu1A17 ILE 115 HB 0.00 -0.06 0.15 -0.04 1.89 1.94 1zu1A17 ILE 115 HG12 -0.01 -0.07 -0.02 -0.04 1.49 1.35 1zu1A17 ILE 115 HG13 -0.01 0.18 0.06 -0.04 1.21 1.40 1zu1A17 ILE 115 HG23 0.02 0.01 -0.12 -0.04 0.93 0.79 1zu1A17 ILE 115 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.70 1zu1A17 GLY 116 H -0.11 0.49 0.03 -0.55 8.43 8.29 1zu1A17 GLY 116 HA2 -0.03 0.12 0.75 -0.51 4.01 4.34 1zu1A17 GLY 116 HA3 -0.06 0.01 0.38 -0.51 4.01 3.83 1zu1A17 LYS 117 H -0.02 0.20 0.18 -0.55 8.42 8.22 1zu1A17 LYS 117 HA -0.02 0.09 0.36 -0.75 4.32 4.00 1zu1A17 LYS 117 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 1zu1A17 LYS 117 HB3 -0.01 -0.01 0.12 -0.04 1.79 1.86 1zu1A17 LYS 117 HG2 -0.01 0.04 0.01 -0.04 1.46 1.46 1zu1A17 LYS 117 HG3 -0.01 -0.00 -0.11 -0.04 1.46 1.29 1zu1A17 LYS 117 HD2 -0.02 -0.08 0.07 -0.04 1.69 1.63 1zu1A17 LYS 117 HD3 -0.01 0.04 0.03 -0.04 1.68 1.70 1zu1A17 LYS 117 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1zu1A17 LYS 117 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1zu1A17 THR 118 H -0.04 0.10 -0.18 -0.55 8.28 7.61 1zu1A17 THR 118 HA -0.01 0.08 0.36 -0.75 4.39 4.06 1zu1A17 THR 118 HB -0.05 0.02 0.03 -0.04 4.32 4.29 1zu1A17 THR 118 HG23 0.11 0.02 -0.04 -0.04 1.22 1.27 1zu1A17 HIS 119 H -0.18 0.26 -0.25 -0.55 8.41 7.69 1zu1A17 HIS 119 HA -0.16 0.04 0.43 -0.75 4.63 4.19 1zu1A17 HIS 119 HB2 -0.87 0.01 -0.03 -0.04 3.26 2.34 1zu1A17 HIS 119 HB3 -0.29 0.19 0.08 -0.04 3.20 3.14 1zu1A17 HIS 119 HD2 -0.11 0.13 -0.09 -0.04 6.97 6.86 1zu1A17 HIS 119 HE1 -0.51 -0.10 -0.02 -0.04 7.75 7.07 1zu1A17 ILE 120 H -0.03 0.38 -0.12 -0.55 8.25 7.93 1zu1A17 ILE 120 HA -0.08 0.02 0.38 -0.75 4.18 3.74 1zu1A17 ILE 120 HB -0.02 0.03 0.12 -0.04 1.89 1.98 1zu1A17 ILE 120 HG12 0.02 -0.01 -0.03 -0.04 1.49 1.43 1zu1A17 ILE 120 HG13 0.02 0.15 -0.09 -0.04 1.21 1.25 1zu1A17 ILE 120 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.81 1zu1A17 ILE 120 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 1zu1A17 LYS 121 H -0.05 0.61 -0.17 -0.55 8.42 8.26 1zu1A17 LYS 121 HA -0.03 0.01 0.42 -0.75 4.32 3.96 1zu1A17 LYS 121 HB2 -0.02 0.15 0.12 -0.04 1.87 2.08 1zu1A17 LYS 121 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.73 1zu1A17 LYS 121 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.40 1zu1A17 LYS 121 HG3 -0.02 0.06 0.03 -0.04 1.46 1.49 1zu1A17 LYS 121 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 1zu1A17 LYS 121 HD3 -0.01 -0.04 -0.11 -0.04 1.68 1.49 1zu1A17 LYS 121 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1zu1A17 LYS 121 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 1zu1A17 ASN 122 H -0.09 0.31 -0.39 -0.55 8.53 7.81 1zu1A17 ASN 122 HA -0.06 0.04 0.56 -0.75 4.76 4.55 1zu1A17 ASN 122 HB2 -0.16 0.12 0.16 -0.04 2.88 2.95 1zu1A17 ASN 122 HB3 -0.10 0.05 -0.01 -0.04 2.79 2.69 1zu1A17 ASN 122 HD21 -0.01 0.48 0.15 -0.04 7.03 7.61 1zu1A17 ASN 122 HD22 0.02 -0.06 0.00 -0.04 7.74 7.66 1zu1A17 LEU 123 H -0.19 0.45 -0.05 -0.55 8.37 8.03 1zu1A17 LEU 123 HA -0.11 0.01 0.44 -0.75 4.35 3.94 1zu1A17 LEU 123 HB2 -0.08 0.11 0.17 -0.04 1.64 1.80 1zu1A17 LEU 123 HB3 -0.06 -0.03 0.03 -0.04 1.64 1.54 1zu1A17 LEU 123 HG -0.29 0.13 -0.11 -0.04 1.64 1.33 1zu1A17 LEU 123 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 1zu1A17 LEU 123 HD23 -0.17 -0.01 -0.03 -0.04 0.89 0.64 1zu1A17 ARG 124 H -0.06 0.56 -0.14 -0.55 8.46 8.27 1zu1A17 ARG 124 HA -0.02 0.01 0.37 -0.75 4.34 3.94 1zu1A17 ARG 124 HB2 -0.03 0.14 0.11 -0.04 1.90 2.08 1zu1A17 ARG 124 HB3 -0.02 -0.04 0.02 -0.04 1.80 1.72 1zu1A17 ARG 124 HG2 -0.02 -0.04 0.01 -0.04 1.67 1.58 1zu1A17 ARG 124 HG3 -0.03 0.10 0.04 -0.04 1.67 1.74 1zu1A17 ARG 124 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.07 1zu1A17 ARG 124 HD3 -0.02 -0.00 -0.06 -0.04 3.22 3.09 1zu1A17 LEU 125 H -0.04 0.28 -0.38 -0.55 8.37 7.69 1zu1A17 LEU 125 HA -0.02 0.02 0.54 -0.75 4.35 4.13 1zu1A17 LEU 125 HB2 -0.02 0.04 0.14 -0.04 1.64 1.75 1zu1A17 LEU 125 HB3 -0.03 0.12 0.22 -0.04 1.64 1.91 1zu1A17 LEU 125 HG -0.02 0.02 -0.13 -0.04 1.64 1.48 1zu1A17 LEU 125 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.90 1zu1A17 LEU 125 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1zu1A17 ARG 126 H -0.04 0.64 0.02 -0.55 8.46 8.53 1zu1A17 ARG 126 HA -0.02 0.02 0.43 -0.75 4.34 4.02 1zu1A17 ARG 126 HB2 -0.04 0.09 0.20 -0.04 1.90 2.11 1zu1A17 ARG 126 HB3 -0.02 -0.06 0.05 -0.04 1.80 1.73 1zu1A17 ARG 126 HG2 -0.04 0.08 0.11 -0.04 1.67 1.79 1zu1A17 ARG 126 HG3 -0.05 -0.09 0.02 -0.04 1.67 1.51 1zu1A17 ARG 126 HD2 -0.01 -0.07 0.05 -0.04 3.22 3.15 1zu1A17 ARG 126 HD3 -0.01 -0.03 0.05 -0.04 3.22 3.19 1zu1A17 GLU 127 H -0.02 0.48 -0.24 -0.55 8.60 8.27 1zu1A17 GLU 127 HA -0.01 0.00 0.42 -0.75 4.29 3.95 1zu1A17 GLU 127 HB2 -0.01 0.02 0.08 -0.04 2.09 2.13 1zu1A17 GLU 127 HB3 -0.01 0.10 0.03 -0.04 1.99 2.06 1zu1A17 GLU 127 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.30 1zu1A17 GLU 127 HG3 -0.00 -0.04 0.08 -0.04 2.34 2.34 1zu1A17 GLN 128 H -0.01 0.29 -0.77 -0.55 8.47 7.43 1zu1A17 GLN 128 HA -0.01 0.08 0.57 -0.75 4.36 4.25 1zu1A17 GLN 128 HB2 -0.01 0.12 0.11 -0.04 2.15 2.33 1zu1A17 GLN 128 HB3 -0.01 -0.09 0.06 -0.04 2.02 1.94 1zu1A17 GLN 128 HG2 -0.01 -0.03 -0.08 -0.04 2.40 2.24 1zu1A17 GLN 128 HG3 -0.01 0.00 -0.36 -0.04 2.39 1.98 1zu1A17 GLN 128 HE21 -0.01 0.54 0.02 -0.04 6.97 7.48 1zu1A17 GLN 128 HE22 -0.01 -0.13 -0.04 -0.04 7.69 7.47