============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 19 0.840 46.051 3.713 27.689 -99.200 -91.000 TYR 20 0.840 53.931 8.236 27.265 -99.200 -91.000 HIS 26 0.900 53.827 7.624 8.501 -99.200 -91.000 HIS 50 0.900 64.122 19.637 18.901 -99.200 -91.000 HIS 51 0.900 57.367 19.792 23.100 -99.200 -91.000 PHE 59 1.000 42.729 6.230 23.145 -99.200 -91.000 PHE 72 1.000 32.710 0.425 22.518 -99.200 -91.000 PHE 73 1.000 31.370 5.999 15.208 -99.200 -91.000 PHE 78 1.000 47.161 16.277 23.924 -99.200 -91.000 TRP 88 1.040 43.639 15.104 20.798 -99.200 -91.000 TRP6 88 1.020 44.931 13.464 19.708 -99.200 -91.000 TYR 94 0.840 47.438 27.633 3.195 -99.200 -91.000 PHE 108 1.000 26.353 11.815 25.647 -99.200 -91.000 PHE 112 1.000 39.209 12.358 16.580 -99.200 -91.000 TYR 121 0.840 45.108 -1.109 18.083 -99.200 -91.000 TYR 125 0.840 36.954 14.380 11.563 -99.200 -91.000 TYR 126 0.840 34.428 6.817 11.028 -99.200 -91.000 HIS 140 0.900 59.154 16.312 8.638 -99.200 -91.000 TYR 145 0.840 57.570 13.797 11.508 -99.200 -91.000 TYR 146 0.840 52.230 21.217 12.388 -99.200 -91.000 PHE 155 1.000 50.800 8.534 14.604 -99.200 -91.000 PHE 157 1.000 47.827 5.217 17.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gzbB1 MET 0 HA -0.13 -0.12 0.05 -0.75 4.52 3.56 2gzbB1 MET 0 HB2 -0.06 0.01 0.04 -0.04 2.15 2.10 2gzbB1 MET 0 HB3 -0.05 0.02 0.03 -0.04 2.03 1.99 2gzbB1 MET 0 HG2 -0.06 -0.01 -0.05 -0.04 2.63 2.47 2gzbB1 MET 0 HG3 -0.04 -0.01 0.04 -0.04 2.56 2.51 2gzbB1 MET 0 HE3 -0.02 0.01 -0.00 -0.04 2.10 2.04 2gzbB1 SER 1 H -0.09 0.23 0.12 -0.55 8.46 8.17 2gzbB1 SER 1 HA -0.08 0.05 0.34 -0.75 4.49 4.04 2gzbB1 SER 1 HB2 -0.05 -0.03 0.09 -0.04 3.95 3.92 2gzbB1 SER 1 HB3 -0.05 0.12 0.01 -0.04 3.93 3.98 2gzbB1 VAL 2 H -0.09 0.10 0.17 -0.55 8.24 7.88 2gzbB1 VAL 2 HA -0.18 0.10 0.62 -0.75 4.13 3.91 2gzbB1 VAL 2 HB -0.06 -0.03 0.07 -0.04 2.12 2.06 2gzbB1 VAL 2 HG13 -0.08 0.04 -0.13 -0.04 0.97 0.76 2gzbB1 VAL 2 HG23 -0.07 -0.00 0.04 -0.04 0.95 0.88 2gzbB1 ILE 3 H -0.22 0.55 0.35 -0.55 8.25 8.38 2gzbB1 ILE 3 HA -0.17 0.06 0.48 -0.75 4.18 3.81 2gzbB1 ILE 3 HB -0.39 0.02 0.07 -0.04 1.89 1.55 2gzbB1 ILE 3 HG12 -0.37 0.02 -0.16 -0.04 1.49 0.94 2gzbB1 ILE 3 HG13 -0.27 -0.05 -0.14 -0.04 1.21 0.71 2gzbB1 ILE 3 HG23 -0.89 -0.01 -0.22 -0.04 0.93 -0.23 2gzbB1 ILE 3 HD13 -0.40 0.04 -0.27 -0.04 0.88 0.21 2gzbB1 LEU 4 H 0.03 0.19 0.14 -0.55 8.37 8.18 2gzbB1 LEU 4 HA -0.06 0.20 0.63 -0.75 4.35 4.37 2gzbB1 LEU 4 HB2 0.07 -0.00 0.03 -0.04 1.64 1.69 2gzbB1 LEU 4 HB3 0.02 -0.06 -0.13 -0.04 1.64 1.42 2gzbB1 LEU 4 HG 0.02 0.08 -0.14 -0.04 1.64 1.56 2gzbB1 LEU 4 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 2gzbB1 LEU 4 HD23 -0.03 0.02 -0.43 -0.04 0.89 0.41 2gzbB1 ASP 5 H -0.00 0.68 0.21 -0.55 8.40 8.74 2gzbB1 ASP 5 HA 0.03 0.23 0.82 -0.75 4.63 4.96 2gzbB1 ASP 5 HB2 0.20 -0.01 0.29 -0.04 2.71 3.15 2gzbB1 ASP 5 HB3 0.13 0.05 0.07 -0.04 2.70 2.92 2gzbB1 THR 6 H 0.12 0.37 0.33 -0.55 8.28 8.55 2gzbB1 THR 6 HA 0.06 0.16 0.35 -0.75 4.39 4.21 2gzbB1 THR 6 HB 0.06 0.05 0.12 -0.04 4.32 4.50 2gzbB1 THR 6 HG23 0.10 0.05 -0.12 -0.04 1.22 1.21 2gzbB1 LYS 7 H 0.07 -0.04 -0.40 -0.55 8.42 7.50 2gzbB1 LYS 7 HA 0.03 0.19 0.70 -0.75 4.32 4.50 2gzbB1 LYS 7 HB2 0.06 -0.09 0.06 -0.04 1.87 1.85 2gzbB1 LYS 7 HB3 0.04 0.04 -0.03 -0.04 1.79 1.80 2gzbB1 LYS 7 HG2 0.04 0.02 -0.02 -0.04 1.46 1.46 2gzbB1 LYS 7 HG3 0.05 -0.00 0.01 -0.04 1.46 1.47 2gzbB1 LYS 7 HD2 0.03 0.04 0.09 -0.04 1.69 1.80 2gzbB1 LYS 7 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 2gzbB1 LYS 7 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.97 2gzbB1 LYS 7 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.96 2gzbB1 GLY 8 H 0.04 0.46 -0.20 -0.55 8.43 8.18 2gzbB1 GLY 8 HA2 0.02 0.07 0.26 -0.51 4.01 3.85 2gzbB1 GLY 8 HA3 0.02 0.14 0.53 -0.51 4.01 4.19 2gzbB1 GLU 9 H 0.04 -0.10 -0.16 -0.55 8.60 7.83 2gzbB1 GLU 9 HA 0.02 0.25 0.86 -0.75 4.29 4.67 2gzbB1 GLU 9 HB2 0.06 -0.13 0.02 -0.04 2.09 2.00 2gzbB1 GLU 9 HB3 0.04 0.13 -0.00 -0.04 1.99 2.12 2gzbB1 GLU 9 HG2 0.03 -0.01 -0.25 -0.04 2.34 2.07 2gzbB1 GLU 9 HG3 0.03 -0.01 -0.05 -0.04 2.34 2.28 2gzbB1 PRO 10 HA -0.06 0.23 0.45 -0.51 4.44 4.55 2gzbB1 PRO 10 HB2 -0.01 -0.00 -0.05 -0.04 2.28 2.18 2gzbB1 PRO 10 HB3 -0.04 0.03 0.06 -0.04 2.02 2.03 2gzbB1 PRO 10 HG2 -0.00 0.01 0.05 -0.04 2.03 2.05 2gzbB1 PRO 10 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 2gzbB1 PRO 10 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 2gzbB1 PRO 10 HD3 0.00 0.20 0.25 -0.04 3.65 4.06 2gzbB1 VAL 11 H -0.15 0.65 0.34 -0.55 8.24 8.52 2gzbB1 VAL 11 HA -0.08 0.03 0.62 -0.75 4.13 3.94 2gzbB1 VAL 11 HB -0.39 0.00 0.06 -0.04 2.12 1.76 2gzbB1 VAL 11 HG13 -0.62 0.02 -0.19 -0.04 0.97 0.13 2gzbB1 VAL 11 HG23 -0.43 -0.01 -0.25 -0.04 0.95 0.22 2gzbB1 SER 12 H 0.20 0.08 0.14 -0.55 8.46 8.33 2gzbB1 SER 12 HA 0.06 0.18 0.42 -0.75 4.49 4.39 2gzbB1 SER 12 HB2 0.24 0.09 0.01 -0.04 3.95 4.25 2gzbB1 SER 12 HB3 0.10 0.09 -0.09 -0.04 3.93 3.99 2gzbB1 ASN 13 H 0.05 0.56 -0.08 -0.55 8.53 8.51 2gzbB1 ASN 13 HA 0.08 0.11 0.72 -0.75 4.76 4.92 2gzbB1 ASN 13 HB2 0.08 -0.04 -0.30 -0.04 2.88 2.57 2gzbB1 ASN 13 HB3 0.04 0.05 0.00 -0.04 2.79 2.84 2gzbB1 ASN 13 HD21 -0.05 0.29 0.17 -0.04 7.03 7.40 2gzbB1 ASN 13 HD22 -0.01 0.42 0.19 -0.04 7.74 8.30 2gzbB1 ALA 14 H 0.06 0.74 0.29 -0.55 8.40 8.95 2gzbB1 ALA 14 HA 0.01 0.03 0.25 -0.75 4.34 3.88 2gzbB1 ALA 14 HB3 0.01 0.02 -0.02 -0.04 1.41 1.37 2gzbB1 ALA 15 H 0.07 0.25 -0.25 -0.55 8.40 7.92 2gzbB1 ALA 15 HA 0.01 0.09 0.69 -0.75 4.34 4.38 2gzbB1 ALA 15 HB3 0.04 -0.00 -0.10 -0.04 1.41 1.30 2gzbB1 ASP 16 H -0.01 0.08 0.11 -0.55 8.40 8.04 2gzbB1 ASP 16 HA -0.09 0.03 0.34 -0.75 4.63 4.16 2gzbB1 ASP 16 HB2 0.09 0.17 -0.10 -0.04 2.71 2.83 2gzbB1 ASP 16 HB3 -0.30 -0.09 0.23 -0.04 2.70 2.49 2gzbB1 ALA 17 H -0.48 0.20 0.26 -0.55 8.40 7.83 2gzbB1 ALA 17 HA -0.15 0.40 0.77 -0.75 4.34 4.60 2gzbB1 ALA 17 HB3 -0.19 -0.00 -0.13 -0.04 1.41 1.05 2gzbB1 TYR 18 H -0.09 0.44 0.36 -0.55 8.29 8.45 2gzbB1 TYR 18 HA -0.07 0.17 1.04 -0.75 4.56 4.94 2gzbB1 TYR 18 HB2 -0.01 0.01 -0.05 -0.04 3.06 2.97 2gzbB1 TYR 18 HB3 0.08 0.05 -0.14 -0.04 2.98 2.93 2gzbB1 TYR 18 HD2 0.03 0.07 -0.31 -0.04 7.15 6.90 2gzbB1 TYR 18 HE2 0.05 0.08 -0.03 -0.04 6.85 6.91 2gzbB1 TYR 19 H 0.16 0.60 0.32 -0.55 8.29 8.81 2gzbB1 TYR 19 HA 0.09 0.20 0.96 -0.75 4.56 5.06 2gzbB1 TYR 19 HB2 0.09 -0.08 0.10 -0.04 3.06 3.13 2gzbB1 TYR 19 HB3 0.08 0.06 0.01 -0.04 2.98 3.09 2gzbB1 TYR 19 HD2 0.06 0.08 -0.04 -0.04 7.15 7.21 2gzbB1 TYR 19 HE2 0.02 0.05 -0.17 -0.04 6.85 6.71 2gzbB1 LEU 20 H 0.19 0.23 0.10 -0.55 8.37 8.35 2gzbB1 LEU 20 HA 0.06 0.23 0.81 -0.75 4.35 4.70 2gzbB1 LEU 20 HB2 0.08 0.00 0.14 -0.04 1.64 1.82 2gzbB1 LEU 20 HB3 -0.54 0.02 -0.06 -0.04 1.64 1.01 2gzbB1 LEU 20 HG -0.06 -0.01 -0.13 -0.04 1.64 1.41 2gzbB1 LEU 20 HD13 -0.33 -0.00 -0.13 -0.04 0.93 0.43 2gzbB1 LEU 20 HD23 -0.18 0.02 -0.30 -0.04 0.89 0.39 2gzbB1 VAL 21 H 0.22 0.59 0.14 -0.55 8.24 8.64 2gzbB1 VAL 21 HA 0.16 0.18 0.56 -0.75 4.13 4.27 2gzbB1 VAL 21 HB 0.13 -0.12 0.11 -0.04 2.12 2.19 2gzbB1 VAL 21 HG13 0.06 0.06 -0.07 -0.04 0.97 0.97 2gzbB1 VAL 21 HG23 0.13 0.00 -0.09 -0.04 0.95 0.95 2gzbB1 PRO 22 HA 0.34 0.04 0.35 -0.51 4.44 4.65 2gzbB1 PRO 22 HB2 0.11 0.05 -0.09 -0.04 2.28 2.31 2gzbB1 PRO 22 HB3 0.32 0.13 -0.02 -0.04 2.02 2.41 2gzbB1 PRO 22 HG2 0.06 -0.01 -0.10 -0.04 2.03 1.94 2gzbB1 PRO 22 HG3 0.28 0.03 -0.01 -0.04 2.03 2.29 2gzbB1 PRO 22 HD2 0.10 0.03 0.18 -0.04 3.68 3.95 2gzbB1 PRO 22 HD3 0.18 0.30 0.36 -0.04 3.65 4.46 2gzbB1 VAL 23 H 0.07 0.69 0.49 -0.55 8.24 8.95 2gzbB1 VAL 23 HA 0.02 0.22 0.62 -0.75 4.13 4.24 2gzbB1 VAL 23 HB -0.04 -0.04 0.00 -0.04 2.12 2.01 2gzbB1 VAL 23 HG13 0.01 0.03 -0.13 -0.04 0.97 0.83 2gzbB1 VAL 23 HG23 -0.09 -0.02 -0.32 -0.04 0.95 0.48 2gzbB1 SER 24 H -0.04 0.30 0.29 -0.55 8.46 8.46 2gzbB1 SER 24 HA -0.14 0.04 0.47 -0.75 4.49 4.11 2gzbB1 SER 24 HB2 -0.78 0.02 0.08 -0.04 3.95 3.23 2gzbB1 SER 24 HB3 -0.26 -0.02 0.17 -0.04 3.93 3.78 2gzbB1 HIS 25 H 0.13 0.35 0.13 -0.55 8.41 8.48 2gzbB1 HIS 25 HA -0.04 0.13 0.61 -0.75 4.63 4.58 2gzbB1 HIS 25 HB2 -0.03 -0.06 -0.02 -0.04 3.26 3.11 2gzbB1 HIS 25 HB3 0.01 0.13 -0.18 -0.04 3.20 3.12 2gzbB1 HIS 25 HD2 0.05 0.01 -0.10 -0.04 6.97 6.88 2gzbB1 HIS 25 HE1 0.19 0.00 -0.25 -0.04 7.75 7.65 2gzbB1 GLY 26 H -0.21 0.10 0.01 -0.55 8.43 7.78 2gzbB1 GLY 26 HA2 -1.40 -0.04 0.30 -0.51 4.01 2.37 2gzbB1 GLY 26 HA3 -0.39 0.23 0.79 -0.51 4.01 4.13 2gzbB1 GLU 27 H -1.11 0.21 0.05 -0.55 8.60 7.20 2gzbB1 GLU 27 HA -0.13 0.20 0.85 -0.75 4.29 4.46 2gzbB1 GLU 27 HB2 -0.14 -0.03 -0.18 -0.04 2.09 1.70 2gzbB1 GLU 27 HB3 0.04 -0.02 0.07 -0.04 1.99 2.04 2gzbB1 GLU 27 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.23 2gzbB1 GLU 27 HG3 -0.02 0.01 -0.20 -0.04 2.34 2.09 2gzbB1 GLY 28 H -0.03 0.20 0.04 -0.55 8.43 8.10 2gzbB1 GLY 28 HA2 0.00 0.06 0.11 -0.51 4.01 3.67 2gzbB1 GLY 28 HA3 0.01 0.04 0.23 -0.51 4.01 3.79 2gzbB1 GLY 29 H 0.05 0.50 0.24 -0.55 8.43 8.69 2gzbB1 GLY 29 HA2 0.09 0.10 0.75 -0.51 4.01 4.44 2gzbB1 GLY 29 HA3 0.09 0.13 0.25 -0.51 4.01 3.97 2gzbB1 LEU 30 H 0.16 0.20 0.28 -0.55 8.37 8.45 2gzbB1 LEU 30 HA 0.05 0.32 0.79 -0.75 4.35 4.75 2gzbB1 LEU 30 HB2 0.24 0.12 0.18 -0.04 1.64 2.14 2gzbB1 LEU 30 HB3 0.35 -0.03 -0.03 -0.04 1.64 1.89 2gzbB1 LEU 30 HG 0.21 0.02 0.10 -0.04 1.64 1.93 2gzbB1 LEU 30 HD13 0.35 0.02 -0.03 -0.04 0.93 1.23 2gzbB1 LEU 30 HD23 0.21 0.02 -0.09 -0.04 0.89 0.98 2gzbB1 ALA 31 H -0.09 0.65 0.44 -0.55 8.40 8.86 2gzbB1 ALA 31 HA -0.19 0.05 0.69 -0.75 4.34 4.14 2gzbB1 ALA 31 HB3 -0.44 0.02 -0.11 -0.04 1.41 0.83 2gzbB1 LEU 32 H -0.18 0.15 0.13 -0.55 8.37 7.91 2gzbB1 LEU 32 HA -0.13 0.40 0.94 -0.75 4.35 4.80 2gzbB1 LEU 32 HB2 -0.09 -0.05 0.05 -0.04 1.64 1.50 2gzbB1 LEU 32 HB3 -0.05 0.13 -0.31 -0.04 1.64 1.37 2gzbB1 LEU 32 HG -0.22 -0.09 -0.17 -0.04 1.64 1.12 2gzbB1 LEU 32 HD13 -0.00 0.05 -0.01 -0.04 0.93 0.92 2gzbB1 LEU 32 HD23 0.11 0.01 -0.26 -0.04 0.89 0.71 2gzbB1 ALA 33 H -0.10 0.64 0.17 -0.55 8.40 8.56 2gzbB1 ALA 33 HA -0.07 0.19 0.95 -0.75 4.34 4.66 2gzbB1 ALA 33 HB3 -0.20 0.02 -0.19 -0.04 1.41 1.01 2gzbB1 LYS 34 H 0.01 0.00 0.11 -0.55 8.42 7.99 2gzbB1 LYS 34 HA 0.03 0.01 0.37 -0.75 4.32 3.98 2gzbB1 LYS 34 HB2 0.03 -0.01 -0.04 -0.04 1.87 1.81 2gzbB1 LYS 34 HB3 0.02 0.29 -0.10 -0.04 1.79 1.96 2gzbB1 LYS 34 HG2 0.01 0.06 0.01 -0.04 1.46 1.50 2gzbB1 LYS 34 HG3 0.00 -0.00 -0.05 -0.04 1.46 1.37 2gzbB1 LYS 34 HD2 -0.01 0.00 0.28 -0.04 1.69 1.92 2gzbB1 LYS 34 HD3 0.01 0.03 0.09 -0.04 1.68 1.77 2gzbB1 LYS 34 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.99 2gzbB1 LYS 34 HE3 0.00 0.04 0.04 -0.04 2.99 3.03 2gzbB1 VAL 35 H 0.04 0.17 0.17 -0.55 8.24 8.07 2gzbB1 VAL 35 HA -0.00 0.14 0.68 -0.75 4.13 4.19 2gzbB1 VAL 35 HB -0.03 0.04 -0.08 -0.04 2.12 2.00 2gzbB1 VAL 35 HG13 -0.11 0.01 -0.02 -0.04 0.97 0.80 2gzbB1 VAL 35 HG23 0.03 0.00 0.07 -0.04 0.95 1.01 2gzbB1 GLY 36 H -0.06 0.13 0.02 -0.55 8.43 7.97 2gzbB1 GLY 36 HA2 -0.02 0.03 0.30 -0.51 4.01 3.82 2gzbB1 GLY 36 HA3 -0.00 -0.02 0.40 -0.51 4.01 3.88 2gzbB1 ASN 37 H 0.01 0.09 0.19 -0.55 8.53 8.27 2gzbB1 ASN 37 HA 0.01 0.17 0.35 -0.75 4.76 4.53 2gzbB1 ASN 37 HB2 0.01 -0.02 0.09 -0.04 2.88 2.92 2gzbB1 ASN 37 HB3 0.01 0.00 0.11 -0.04 2.79 2.87 2gzbB1 ASN 37 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.99 2gzbB1 ASN 37 HD22 0.01 -0.00 0.01 -0.04 7.74 7.71 2gzbB1 GLU 38 H 0.01 0.24 -0.01 -0.55 8.60 8.29 2gzbB1 GLU 38 HA 0.01 -0.02 0.67 -0.75 4.29 4.20 2gzbB1 GLU 38 HB2 0.01 0.13 0.11 -0.04 2.09 2.30 2gzbB1 GLU 38 HB3 0.01 0.03 0.02 -0.04 1.99 2.02 2gzbB1 GLU 38 HG2 0.01 -0.04 0.08 -0.04 2.34 2.36 2gzbB1 GLU 38 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 2gzbB1 ALA 39 H 0.01 0.03 0.16 -0.55 8.40 8.05 2gzbB1 ALA 39 HA 0.01 0.19 0.51 -0.75 4.34 4.29 2gzbB1 ALA 39 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 2gzbB1 GLU 40 H 0.01 -0.03 0.04 -0.55 8.60 8.08 2gzbB1 GLU 40 HA 0.01 0.20 0.70 -0.75 4.29 4.44 2gzbB1 GLU 40 HB2 0.01 -0.09 0.11 -0.04 2.09 2.07 2gzbB1 GLU 40 HB3 0.01 0.05 -0.16 -0.04 1.99 1.85 2gzbB1 GLU 40 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.26 2gzbB1 GLU 40 HG3 0.01 0.04 -0.04 -0.04 2.34 2.31 2gzbB1 PRO 41 HA 0.00 0.01 -0.02 -0.51 4.44 3.93 2gzbB1 PRO 41 HB2 -0.03 0.02 -0.47 -0.04 2.28 1.75 2gzbB1 PRO 41 HB3 -0.02 -0.04 -0.21 -0.04 2.02 1.71 2gzbB1 PRO 41 HG2 -0.01 0.00 0.04 -0.04 2.03 2.02 2gzbB1 PRO 41 HG3 -0.01 0.07 0.02 -0.04 2.03 2.08 2gzbB1 PRO 41 HD2 0.00 0.05 0.21 -0.04 3.68 3.89 2gzbB1 PRO 41 HD3 0.00 0.30 0.13 -0.04 3.65 4.04 2gzbB1 LYS 42 H 0.01 0.12 0.27 -0.55 8.42 8.26 2gzbB1 LYS 42 HA 0.01 0.17 0.88 -0.75 4.32 4.63 2gzbB1 LYS 42 HB2 0.01 -0.00 0.07 -0.04 1.87 1.91 2gzbB1 LYS 42 HB3 0.02 0.02 0.16 -0.04 1.79 1.95 2gzbB1 LYS 42 HG2 0.03 0.00 -0.13 -0.04 1.46 1.32 2gzbB1 LYS 42 HG3 0.02 0.05 -0.31 -0.04 1.46 1.18 2gzbB1 LYS 42 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 2gzbB1 LYS 42 HD3 0.03 0.19 0.04 -0.04 1.68 1.90 2gzbB1 LYS 42 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.90 2gzbB1 LYS 42 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.88 2gzbB1 ALA 43 H 0.00 0.43 0.29 -0.55 8.40 8.56 2gzbB1 ALA 43 HA -0.04 0.18 0.72 -0.75 4.34 4.44 2gzbB1 ALA 43 HB3 0.12 0.00 -0.02 -0.04 1.41 1.47 2gzbB1 VAL 44 H -0.21 0.67 0.35 -0.55 8.24 8.51 2gzbB1 VAL 44 HA -0.17 0.20 0.66 -0.75 4.13 4.06 2gzbB1 VAL 44 HB -0.63 -0.02 0.15 -0.04 2.12 1.59 2gzbB1 VAL 44 HG13 -0.62 -0.01 -0.11 -0.04 0.97 0.19 2gzbB1 VAL 44 HG23 -0.92 -0.01 -0.16 -0.04 0.95 -0.17 2gzbB1 VAL 45 H -0.18 0.65 0.41 -0.55 8.24 8.57 2gzbB1 VAL 45 HA -0.23 0.18 1.01 -0.75 4.13 4.33 2gzbB1 VAL 45 HB -0.39 -0.01 -0.17 -0.04 2.12 1.51 2gzbB1 VAL 45 HG13 -0.75 0.02 -0.39 -0.04 0.97 -0.19 2gzbB1 VAL 45 HG23 -0.29 0.01 -0.39 -0.04 0.95 0.24 2gzbB1 LEU 46 H -0.12 0.53 0.26 -0.55 8.37 8.50 2gzbB1 LEU 46 HA -0.05 0.33 0.52 -0.75 4.35 4.40 2gzbB1 LEU 46 HB2 -0.06 -0.09 0.14 -0.04 1.64 1.59 2gzbB1 LEU 46 HB3 -0.04 0.07 -0.44 -0.04 1.64 1.19 2gzbB1 LEU 46 HG -0.06 0.24 -0.20 -0.04 1.64 1.58 2gzbB1 LEU 46 HD13 -0.07 0.00 -0.16 -0.04 0.93 0.66 2gzbB1 LEU 46 HD23 -0.42 -0.06 -0.12 -0.04 0.89 0.26 2gzbB1 ASP 47 H -0.03 0.70 0.07 -0.55 8.40 8.59 2gzbB1 ASP 47 HA -0.01 0.24 1.03 -0.75 4.63 5.14 2gzbB1 ASP 47 HB2 -0.24 0.02 -0.19 -0.04 2.71 2.25 2gzbB1 ASP 47 HB3 -0.22 0.01 0.09 -0.04 2.70 2.55 2gzbB1 PRO 48 HA -0.02 -0.01 0.28 -0.51 4.44 4.17 2gzbB1 PRO 48 HB2 -0.32 0.02 -0.02 -0.04 2.28 1.92 2gzbB1 PRO 48 HB3 -0.09 -0.02 0.02 -0.04 2.02 1.89 2gzbB1 PRO 48 HG2 0.06 0.05 0.09 -0.04 2.03 2.19 2gzbB1 PRO 48 HG3 0.13 0.09 0.03 -0.04 2.03 2.23 2gzbB1 PRO 48 HD2 0.05 0.24 0.39 -0.04 3.68 4.31 2gzbB1 PRO 48 HD3 0.12 0.23 0.35 -0.04 3.65 4.32 2gzbB1 HIS 49 H 0.10 0.07 -0.50 -0.55 8.41 7.54 2gzbB1 HIS 49 HA 0.05 0.16 0.57 -0.75 4.63 4.65 2gzbB1 HIS 49 HB2 0.15 0.01 -0.00 -0.04 3.26 3.38 2gzbB1 HIS 49 HB3 0.06 -0.00 0.10 -0.04 3.20 3.31 2gzbB1 HIS 49 HD2 0.04 0.07 0.02 -0.04 6.97 7.06 2gzbB1 HIS 49 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.69 2gzbB1 HIS 50 H 0.21 0.51 -0.21 -0.55 8.41 8.38 2gzbB1 HIS 50 HA 0.03 0.15 0.87 -0.75 4.63 4.92 2gzbB1 HIS 50 HB2 0.01 0.07 0.13 -0.04 3.26 3.43 2gzbB1 HIS 50 HB3 0.00 -0.01 -0.03 -0.04 3.20 3.12 2gzbB1 HIS 50 HD2 0.06 -0.14 -0.31 -0.04 6.97 6.53 2gzbB1 HIS 50 HE1 -0.04 0.01 0.01 -0.04 7.75 7.68 2gzbB1 ARG 51 H 0.02 0.33 0.08 -0.55 8.46 8.34 2gzbB1 ARG 51 HA 0.03 0.12 0.65 -0.75 4.34 4.39 2gzbB1 ARG 51 HB2 0.00 0.00 0.02 -0.04 1.90 1.88 2gzbB1 ARG 51 HB3 -0.01 0.01 -0.02 -0.04 1.80 1.73 2gzbB1 ARG 51 HG2 0.02 0.00 -0.60 -0.04 1.67 1.05 2gzbB1 ARG 51 HG3 -0.00 0.00 -0.10 -0.04 1.67 1.54 2gzbB1 ARG 51 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2gzbB1 ARG 51 HD3 0.02 0.14 0.03 -0.04 3.22 3.36 2gzbB1 PRO 52 HA -0.05 0.04 0.35 -0.51 4.44 4.27 2gzbB1 PRO 52 HB2 -0.06 0.07 -0.03 -0.04 2.28 2.21 2gzbB1 PRO 52 HB3 -0.14 -0.02 0.10 -0.04 2.02 1.91 2gzbB1 PRO 52 HG2 0.14 0.21 0.03 -0.04 2.03 2.37 2gzbB1 PRO 52 HG3 0.09 -0.01 0.08 -0.04 2.03 2.14 2gzbB1 PRO 52 HD2 0.03 0.12 0.32 -0.04 3.68 4.11 2gzbB1 PRO 52 HD3 0.00 0.07 0.26 -0.04 3.65 3.95 2gzbB1 GLY 53 H 0.08 0.07 -0.22 -0.55 8.43 7.82 2gzbB1 GLY 53 HA2 0.12 0.01 0.20 -0.51 4.01 3.83 2gzbB1 GLY 53 HA3 0.14 0.06 0.58 -0.51 4.01 4.28 2gzbB1 LEU 54 H 0.06 0.56 0.24 -0.55 8.37 8.68 2gzbB1 LEU 54 HA 0.01 0.10 0.51 -0.75 4.35 4.22 2gzbB1 LEU 54 HB2 -0.12 -0.06 -0.11 -0.04 1.64 1.31 2gzbB1 LEU 54 HB3 -0.22 0.04 0.05 -0.04 1.64 1.47 2gzbB1 LEU 54 HG -0.13 0.09 0.07 -0.04 1.64 1.63 2gzbB1 LEU 54 HD13 -1.01 -0.03 -0.16 -0.04 0.93 -0.32 2gzbB1 LEU 54 HD23 -0.17 0.00 -0.05 -0.04 0.89 0.64 2gzbB1 THR 55 H 0.03 0.22 0.23 -0.55 8.28 8.21 2gzbB1 THR 55 HA -0.12 0.27 0.99 -0.75 4.39 4.78 2gzbB1 THR 55 HB -0.27 -0.10 -0.02 -0.04 4.32 3.89 2gzbB1 THR 55 HG23 -0.81 0.00 -0.24 -0.04 1.22 0.14 2gzbB1 VAL 56 H -0.12 0.59 0.39 -0.55 8.24 8.55 2gzbB1 VAL 56 HA -0.21 0.25 1.12 -0.75 4.13 4.54 2gzbB1 VAL 56 HB -0.90 0.03 -0.00 -0.04 2.12 1.21 2gzbB1 VAL 56 HG13 -0.38 -0.01 -0.26 -0.04 0.97 0.27 2gzbB1 VAL 56 HG23 -0.51 0.02 -0.16 -0.04 0.95 0.27 2gzbB1 ARG 57 H -0.47 0.73 0.37 -0.55 8.46 8.54 2gzbB1 ARG 57 HA -0.15 0.15 0.77 -0.75 4.34 4.36 2gzbB1 ARG 57 HB2 -0.10 0.07 -0.17 -0.04 1.90 1.66 2gzbB1 ARG 57 HB3 -0.17 -0.02 -0.09 -0.04 1.80 1.48 2gzbB1 ARG 57 HG2 -0.05 -0.00 -0.33 -0.04 1.67 1.24 2gzbB1 ARG 57 HG3 0.01 0.09 -0.05 -0.04 1.67 1.68 2gzbB1 ARG 57 HD2 -0.04 -0.02 -0.22 -0.04 3.22 2.90 2gzbB1 ARG 57 HD3 -0.01 -0.05 -0.46 -0.04 3.22 2.66 2gzbB1 PHE 58 H 0.03 0.26 0.16 -0.55 8.34 8.24 2gzbB1 PHE 58 HA -0.16 0.22 0.84 -0.75 4.62 4.76 2gzbB1 PHE 58 HB2 -0.10 0.14 0.11 -0.04 3.15 3.27 2gzbB1 PHE 58 HB3 -0.09 0.01 -0.04 -0.04 3.06 2.90 2gzbB1 PHE 58 HD2 -0.22 0.07 -0.09 -0.04 7.28 7.00 2gzbB1 PHE 58 HE2 -0.34 -0.02 -0.18 -0.04 7.38 6.79 2gzbB1 PHE 58 HZ -0.24 -0.01 -0.21 -0.04 7.32 6.83 2gzbB1 GLU 59 H 0.06 0.67 0.34 -0.55 8.60 9.12 2gzbB1 GLU 59 HA 0.03 0.08 1.07 -0.75 4.29 4.72 2gzbB1 GLU 59 HB2 -0.02 0.02 -0.25 -0.04 2.09 1.80 2gzbB1 GLU 59 HB3 -0.02 -0.03 0.00 -0.04 1.99 1.90 2gzbB1 GLU 59 HG2 -0.05 0.03 -0.42 -0.04 2.34 1.86 2gzbB1 GLU 59 HG3 -0.02 0.03 -0.05 -0.04 2.34 2.25 2gzbB1 THR 60 H -0.02 0.32 0.23 -0.55 8.28 8.26 2gzbB1 THR 60 HA -0.10 0.21 0.76 -0.75 4.39 4.50 2gzbB1 THR 60 HB -0.02 0.23 0.10 -0.04 4.32 4.58 2gzbB1 THR 60 HG23 -0.08 -0.00 -0.04 -0.04 1.22 1.06 2gzbB1 PRO 61 HA -0.11 0.15 0.54 -0.51 4.44 4.50 2gzbB1 PRO 61 HB2 -0.23 -0.04 -0.02 -0.04 2.28 1.95 2gzbB1 PRO 61 HB3 -0.18 0.00 0.11 -0.04 2.02 1.91 2gzbB1 PRO 61 HG2 -1.74 -0.04 -0.01 -0.04 2.03 0.20 2gzbB1 PRO 61 HG3 -0.79 0.12 0.10 -0.04 2.03 1.42 2gzbB1 PRO 61 HD2 -0.33 0.04 0.24 -0.04 3.68 3.59 2gzbB1 PRO 61 HD3 -0.31 0.19 0.32 -0.04 3.65 3.81 2gzbB1 LEU 62 H -0.19 -0.00 -0.42 -0.55 8.37 7.21 2gzbB1 LEU 62 HA -0.13 -0.02 0.45 -0.75 4.35 3.90 2gzbB1 LEU 62 HB2 -0.39 0.03 0.04 -0.04 1.64 1.28 2gzbB1 LEU 62 HB3 -0.36 0.01 -0.05 -0.04 1.64 1.20 2gzbB1 LEU 62 HG -0.29 -0.01 0.05 -0.04 1.64 1.34 2gzbB1 LEU 62 HD13 -1.11 0.00 -0.00 -0.04 0.93 -0.23 2gzbB1 LEU 62 HD23 -0.18 0.00 0.01 -0.04 0.89 0.69 2gzbB1 ALA 63 H -0.06 0.08 0.14 -0.55 8.40 8.00 2gzbB1 ALA 63 HA -0.03 0.15 0.58 -0.75 4.34 4.29 2gzbB1 ALA 63 HB3 -0.01 -0.01 0.16 -0.04 1.41 1.51 2gzbB1 ILE 64 H -0.03 0.65 0.14 -0.55 8.25 8.46 2gzbB1 ILE 64 HA 0.01 0.04 0.62 -0.75 4.18 4.10 2gzbB1 ILE 64 HB -0.01 0.05 -0.32 -0.04 1.89 1.58 2gzbB1 ILE 64 HG12 0.09 -0.18 0.02 -0.04 1.49 1.38 2gzbB1 ILE 64 HG13 0.05 -0.01 0.11 -0.04 1.21 1.32 2gzbB1 ILE 64 HG23 -0.01 0.03 -0.16 -0.04 0.93 0.75 2gzbB1 ILE 64 HD13 0.20 0.01 -0.05 -0.04 0.88 1.00 2gzbB1 ALA 65 H 0.03 0.11 0.14 -0.55 8.40 8.13 2gzbB1 ALA 65 HA 0.03 0.26 0.67 -0.75 4.34 4.54 2gzbB1 ALA 65 HB3 0.02 -0.00 0.08 -0.04 1.41 1.48 2gzbB1 ILE 66 H 0.07 0.10 -0.17 -0.55 8.25 7.71 2gzbB1 ILE 66 HA 0.03 0.18 0.92 -0.75 4.18 4.55 2gzbB1 ILE 66 HB -0.02 0.11 0.04 -0.04 1.89 1.98 2gzbB1 ILE 66 HG12 0.04 -0.12 -0.04 -0.04 1.49 1.33 2gzbB1 ILE 66 HG13 0.06 0.00 -0.25 -0.04 1.21 0.99 2gzbB1 ILE 66 HG23 0.02 -0.02 -0.27 -0.04 0.93 0.61 2gzbB1 ILE 66 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.75 2gzbB1 ILE 67 H -0.08 0.56 0.18 -0.55 8.25 8.36 2gzbB1 ILE 67 HA 0.16 0.19 1.00 -0.75 4.18 4.77 2gzbB1 ILE 67 HB -0.12 0.06 -0.02 -0.04 1.89 1.77 2gzbB1 ILE 67 HG12 -0.23 0.15 -0.17 -0.04 1.49 1.20 2gzbB1 ILE 67 HG13 -0.33 -0.11 -0.08 -0.04 1.21 0.65 2gzbB1 ILE 67 HG23 0.08 -0.00 -0.29 -0.04 0.93 0.68 2gzbB1 ILE 67 HD13 -0.67 -0.01 -0.15 -0.04 0.88 0.01 2gzbB1 THR 68 H -1.00 0.18 0.17 -0.55 8.28 7.08 2gzbB1 THR 68 HA -0.35 0.15 1.01 -0.75 4.39 4.44 2gzbB1 THR 68 HB -0.38 0.16 -0.36 -0.04 4.32 3.70 2gzbB1 THR 68 HG23 -0.47 0.00 -0.23 -0.04 1.22 0.48 2gzbB1 GLU 69 H -0.24 0.59 0.09 -0.55 8.60 8.50 2gzbB1 GLU 69 HA -0.18 0.31 0.47 -0.75 4.29 4.14 2gzbB1 GLU 69 HB2 -0.12 -0.05 0.11 -0.04 2.09 1.99 2gzbB1 GLU 69 HB3 -0.08 -0.03 0.17 -0.04 1.99 2.00 2gzbB1 GLU 69 HG2 -0.03 0.23 0.16 -0.04 2.34 2.66 2gzbB1 GLU 69 HG3 -0.08 0.16 0.07 -0.04 2.34 2.45 2gzbB1 SER 70 H -0.35 -0.01 -0.45 -0.55 8.46 7.11 2gzbB1 SER 70 HA -0.20 0.24 0.86 -0.75 4.49 4.63 2gzbB1 SER 70 HB2 -0.03 -0.00 0.07 -0.04 3.95 3.94 2gzbB1 SER 70 HB3 -0.10 0.02 0.02 -0.04 3.93 3.83 2gzbB1 PHE 71 H -0.30 0.24 -0.19 -0.55 8.34 7.54 2gzbB1 PHE 71 HA -0.11 0.06 0.52 -0.75 4.62 4.33 2gzbB1 PHE 71 HB2 -0.10 0.04 0.01 -0.04 3.15 3.06 2gzbB1 PHE 71 HB3 -0.05 0.06 -0.09 -0.04 3.06 2.95 2gzbB1 PHE 71 HD2 -0.06 0.05 -0.10 -0.04 7.28 7.12 2gzbB1 PHE 71 HE2 -0.04 0.16 -0.00 -0.04 7.38 7.45 2gzbB1 PHE 71 HZ -0.03 0.00 -0.07 -0.04 7.32 7.18 2gzbB1 PHE 72 H 0.22 0.06 0.17 -0.55 8.34 8.25 2gzbB1 PHE 72 HA 0.05 0.32 0.70 -0.75 4.62 4.94 2gzbB1 PHE 72 HB2 -0.03 -0.14 0.14 -0.04 3.15 3.08 2gzbB1 PHE 72 HB3 -0.02 0.32 -0.03 -0.04 3.06 3.29 2gzbB1 PHE 72 HD2 -0.07 -0.02 -0.10 -0.04 7.28 7.05 2gzbB1 PHE 72 HE2 -0.72 -0.03 -0.06 -0.04 7.38 6.53 2gzbB1 PHE 72 HZ -0.45 0.04 -0.02 -0.04 7.32 6.85 2gzbB1 LEU 73 H 0.23 0.86 0.28 -0.55 8.37 9.19 2gzbB1 LEU 73 HA 0.11 0.27 0.82 -0.75 4.35 4.81 2gzbB1 LEU 73 HB2 0.24 -0.04 -0.10 -0.04 1.64 1.70 2gzbB1 LEU 73 HB3 0.19 0.05 -0.08 -0.04 1.64 1.76 2gzbB1 LEU 73 HG 0.09 0.24 -0.24 -0.04 1.64 1.69 2gzbB1 LEU 73 HD13 -0.02 -0.04 -0.15 -0.04 0.93 0.68 2gzbB1 LEU 73 HD23 0.13 -0.02 -0.34 -0.04 0.89 0.63 2gzbB1 ASN 74 H 0.07 0.58 0.41 -0.55 8.53 9.05 2gzbB1 ASN 74 HA 0.25 0.13 0.97 -0.75 4.76 5.35 2gzbB1 ASN 74 HB2 0.02 0.03 0.15 -0.04 2.88 3.03 2gzbB1 ASN 74 HB3 0.03 0.05 0.01 -0.04 2.79 2.85 2gzbB1 ASN 74 HD21 0.09 -0.04 0.06 -0.04 7.03 7.09 2gzbB1 ASN 74 HD22 0.17 0.04 0.24 -0.04 7.74 8.14 2gzbB1 ILE 75 H 0.03 0.24 0.26 -0.55 8.25 8.23 2gzbB1 ILE 75 HA -0.53 0.28 0.89 -0.75 4.18 4.07 2gzbB1 ILE 75 HB -0.98 -0.06 0.06 -0.04 1.89 0.87 2gzbB1 ILE 75 HG12 -0.26 0.05 -0.16 -0.04 1.49 1.08 2gzbB1 ILE 75 HG13 -0.07 -0.07 -0.52 -0.04 1.21 0.52 2gzbB1 ILE 75 HG23 -2.17 -0.00 -0.14 -0.04 0.93 -1.43 2gzbB1 ILE 75 HD13 -0.56 -0.00 -0.15 -0.04 0.88 0.13 2gzbB1 LYS 76 H -0.65 0.59 0.35 -0.55 8.42 8.15 2gzbB1 LYS 76 HA -0.42 0.04 0.70 -0.75 4.32 3.88 2gzbB1 LYS 76 HB2 -0.06 0.14 0.17 -0.04 1.87 2.09 2gzbB1 LYS 76 HB3 -0.12 0.02 -0.10 -0.04 1.79 1.55 2gzbB1 LYS 76 HG2 -0.22 -0.00 -0.06 -0.04 1.46 1.14 2gzbB1 LYS 76 HG3 -0.11 0.09 -0.30 -0.04 1.46 1.09 2gzbB1 LYS 76 HD2 -0.03 0.12 -0.07 -0.04 1.69 1.66 2gzbB1 LYS 76 HD3 -0.06 -0.04 -0.17 -0.04 1.68 1.36 2gzbB1 LYS 76 HE2 -0.07 -0.07 -0.25 -0.04 2.99 2.56 2gzbB1 LYS 76 HE3 -0.05 -0.01 -0.16 -0.04 2.99 2.74 2gzbB1 PHE 77 H -0.03 0.08 0.08 -0.55 8.34 7.92 2gzbB1 PHE 77 HA -0.06 0.21 0.87 -0.75 4.62 4.88 2gzbB1 PHE 77 HB2 0.07 -0.09 0.06 -0.04 3.15 3.15 2gzbB1 PHE 77 HB3 0.03 0.14 -0.01 -0.04 3.06 3.18 2gzbB1 PHE 77 HD2 0.13 0.11 -0.11 -0.04 7.28 7.37 2gzbB1 PHE 77 HE2 0.15 0.00 -0.19 -0.04 7.38 7.30 2gzbB1 PHE 77 HZ 0.00 0.01 -0.15 -0.04 7.32 7.14 2gzbB1 VAL 78 H 0.13 0.60 0.20 -0.55 8.24 8.62 2gzbB1 VAL 78 HA 0.02 0.10 0.79 -0.75 4.13 4.28 2gzbB1 VAL 78 HB -0.05 -0.07 0.01 -0.04 2.12 1.97 2gzbB1 VAL 78 HG13 -0.04 -0.01 -0.25 -0.04 0.97 0.64 2gzbB1 VAL 78 HG23 -0.08 0.02 -0.29 -0.04 0.95 0.56 2gzbB1 PRO 79 HA 0.02 0.09 0.29 -0.51 4.44 4.33 2gzbB1 PRO 79 HB2 0.02 0.12 -0.03 -0.04 2.28 2.35 2gzbB1 PRO 79 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 2gzbB1 PRO 79 HG2 0.01 0.01 -0.10 -0.04 2.03 1.91 2gzbB1 PRO 79 HG3 0.01 0.01 0.02 -0.04 2.03 2.02 2gzbB1 PRO 79 HD2 0.00 0.07 0.24 -0.04 3.68 3.96 2gzbB1 PRO 79 HD3 -0.00 0.08 0.19 -0.04 3.65 3.87 2gzbB1 SER 80 H 0.05 0.17 0.10 -0.55 8.46 8.23 2gzbB1 SER 80 HA 0.14 0.09 0.69 -0.75 4.49 4.66 2gzbB1 SER 80 HB2 0.12 -0.13 0.12 -0.04 3.95 4.02 2gzbB1 SER 80 HB3 0.10 0.26 0.08 -0.04 3.93 4.33 2gzbB1 SER 81 H 0.09 0.13 0.08 -0.55 8.46 8.21 2gzbB1 SER 81 HA 0.03 0.08 0.16 -0.75 4.49 4.01 2gzbB1 SER 81 HB2 0.03 0.00 0.00 -0.04 3.95 3.95 2gzbB1 SER 81 HB3 0.04 0.03 0.05 -0.04 3.93 4.01 2gzbB1 SER 82 H 0.06 0.10 -0.21 -0.55 8.46 7.87 2gzbB1 SER 82 HA 0.03 0.20 0.58 -0.75 4.49 4.55 2gzbB1 SER 82 HB2 0.04 -0.01 0.10 -0.04 3.95 4.04 2gzbB1 SER 82 HB3 0.04 0.06 -0.10 -0.04 3.93 3.89 2gzbB1 ASP 83 H 0.03 0.16 0.11 -0.55 8.40 8.15 2gzbB1 ASP 83 HA 0.03 0.13 0.27 -0.75 4.63 4.30 2gzbB1 ASP 83 HB2 0.03 -0.05 0.13 -0.04 2.71 2.77 2gzbB1 ASP 83 HB3 0.03 0.06 0.01 -0.04 2.70 2.76 2gzbB1 SER 84 H 0.04 -0.05 -0.26 -0.55 8.46 7.65 2gzbB1 SER 84 HA 0.04 0.18 0.35 -0.75 4.49 4.32 2gzbB1 SER 84 HB2 0.05 0.08 0.10 -0.04 3.95 4.14 2gzbB1 SER 84 HB3 0.04 -0.07 0.03 -0.04 3.93 3.89 2gzbB1 GLU 85 H 0.06 0.25 -0.44 -0.55 8.60 7.92 2gzbB1 GLU 85 HA 0.09 0.25 0.42 -0.75 4.29 4.30 2gzbB1 GLU 85 HB2 0.08 -0.13 -0.03 -0.04 2.09 1.97 2gzbB1 GLU 85 HB3 0.10 0.01 0.10 -0.04 1.99 2.16 2gzbB1 GLU 85 HG2 0.18 0.11 -0.26 -0.04 2.34 2.32 2gzbB1 GLU 85 HG3 0.12 -0.01 -0.15 -0.04 2.34 2.26 2gzbB1 VAL 86 H 0.13 0.52 0.42 -0.55 8.24 8.76 2gzbB1 VAL 86 HA 0.09 0.13 0.91 -0.75 4.13 4.50 2gzbB1 VAL 86 HB 0.13 -0.07 0.27 -0.04 2.12 2.41 2gzbB1 VAL 86 HG13 0.04 0.01 -0.28 -0.04 0.97 0.71 2gzbB1 VAL 86 HG23 0.13 0.02 -0.02 -0.04 0.95 1.04 2gzbB1 TRP 87 H 0.26 0.54 0.41 -0.55 7.97 8.64 2gzbB1 TRP 87 HA 0.02 0.19 0.71 -0.75 4.62 4.78 2gzbB1 TRP 87 HB2 -0.04 -0.08 0.21 -0.04 3.23 3.28 2gzbB1 TRP 87 HB3 -0.06 0.01 0.05 -0.04 3.23 3.18 2gzbB1 TRP 87 HD1 -0.29 -0.05 -0.24 -0.04 7.22 6.59 2gzbB1 TRP 87 HE1 -2.14 -0.03 -0.22 -0.04 10.20 7.76 2gzbB1 TRP 87 HE3 -0.59 0.00 -0.09 -0.04 7.59 6.87 2gzbB1 TRP 87 HZ2 -0.40 0.01 -0.18 -0.04 7.44 6.83 2gzbB1 TRP 87 HZ3 -0.22 0.00 -0.11 -0.04 7.13 6.77 2gzbB1 TRP 87 HH2 -0.15 0.01 -0.12 -0.04 7.19 6.88 2gzbB1 ASP 88 H 0.19 0.67 0.48 -0.55 8.40 9.19 2gzbB1 ASP 88 HA 0.26 0.09 0.40 -0.75 4.63 4.62 2gzbB1 ASP 88 HB2 0.15 0.12 -0.04 -0.04 2.71 2.89 2gzbB1 ASP 88 HB3 0.09 -0.02 -0.06 -0.04 2.70 2.67 2gzbB1 VAL 89 H -0.12 0.20 0.14 -0.55 8.24 7.90 2gzbB1 VAL 89 HA -0.12 0.35 0.92 -0.75 4.13 4.53 2gzbB1 VAL 89 HB -1.55 -0.03 0.04 -0.04 2.12 0.54 2gzbB1 VAL 89 HG13 -0.24 0.00 -0.27 -0.04 0.97 0.43 2gzbB1 VAL 89 HG23 -0.33 -0.01 -0.24 -0.04 0.95 0.33 2gzbB1 SER 90 H -0.05 0.71 0.20 -0.55 8.46 8.78 2gzbB1 SER 90 HA 0.01 0.05 0.35 -0.75 4.49 4.14 2gzbB1 SER 90 HB2 0.02 -0.05 0.13 -0.04 3.95 4.01 2gzbB1 SER 90 HB3 0.02 0.11 -0.06 -0.04 3.93 3.95 2gzbB1 LYS 91 H 0.02 0.12 0.13 -0.55 8.42 8.14 2gzbB1 LYS 91 HA 0.02 0.12 0.47 -0.75 4.32 4.17 2gzbB1 LYS 91 HB2 0.03 0.01 0.09 -0.04 1.87 1.95 2gzbB1 LYS 91 HB3 0.03 -0.00 0.15 -0.04 1.79 1.93 2gzbB1 LYS 91 HG2 0.05 -0.04 -0.13 -0.04 1.46 1.30 2gzbB1 LYS 91 HG3 0.05 0.01 -0.06 -0.04 1.46 1.41 2gzbB1 LYS 91 HD2 0.04 0.01 -0.05 -0.04 1.69 1.64 2gzbB1 LYS 91 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 2gzbB1 LYS 91 HE2 0.07 -0.01 -0.08 -0.04 2.99 2.93 2gzbB1 LYS 91 HE3 0.05 0.02 -0.04 -0.04 2.99 2.97 2gzbB1 GLN 92 H 0.00 0.69 0.33 -0.55 8.47 8.94 2gzbB1 GLN 92 HA 0.03 0.09 0.74 -0.75 4.36 4.47 2gzbB1 GLN 92 HB2 -0.00 0.10 -0.15 -0.04 2.15 2.06 2gzbB1 GLN 92 HB3 -0.03 -0.04 0.14 -0.04 2.02 2.05 2gzbB1 GLN 92 HG2 -0.02 -0.03 -0.04 -0.04 2.40 2.28 2gzbB1 GLN 92 HG3 -0.04 -0.03 -0.23 -0.04 2.39 2.04 2gzbB1 GLN 92 HE21 0.02 -0.09 -0.00 -0.04 6.97 6.87 2gzbB1 GLN 92 HE22 0.01 0.39 -0.08 -0.04 7.69 7.97 2gzbB1 TYR 93 H 0.14 0.17 0.06 -0.55 8.29 8.11 2gzbB1 TYR 93 HA -0.05 0.01 0.49 -0.75 4.56 4.26 2gzbB1 TYR 93 HB2 -0.03 0.01 0.10 -0.04 3.06 3.10 2gzbB1 TYR 93 HB3 -0.03 0.02 0.06 -0.04 2.98 2.99 2gzbB1 TYR 93 HD2 -0.03 -0.02 -0.10 -0.04 7.15 6.96 2gzbB1 TYR 93 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.78 2gzbB1 PRO 94 HA -1.58 0.02 0.30 -0.51 4.44 2.66 2gzbB1 PRO 94 HB2 -0.51 0.06 0.14 -0.04 2.28 1.93 2gzbB1 PRO 94 HB3 -0.68 0.01 0.09 -0.04 2.02 1.39 2gzbB1 PRO 94 HG2 -0.35 0.08 -0.09 -0.04 2.03 1.63 2gzbB1 PRO 94 HG3 -0.24 0.02 0.06 -0.04 2.03 1.83 2gzbB1 PRO 94 HD2 -0.24 0.07 0.21 -0.04 3.68 3.68 2gzbB1 PRO 94 HD3 -0.13 0.07 0.27 -0.04 3.65 3.81 2gzbB1 ILE 95 H -0.25 0.45 0.17 -0.55 8.25 8.06 2gzbB1 ILE 95 HA -0.26 0.09 0.33 -0.75 4.18 3.59 2gzbB1 ILE 95 HB -0.18 0.14 0.13 -0.04 1.89 1.94 2gzbB1 ILE 95 HG12 -0.47 -0.08 -0.06 -0.04 1.49 0.84 2gzbB1 ILE 95 HG13 -0.63 0.02 -0.04 -0.04 1.21 0.52 2gzbB1 ILE 95 HG23 -0.10 -0.01 -0.22 -0.04 0.93 0.56 2gzbB1 ILE 95 HD13 -0.75 0.01 -0.10 -0.04 0.88 0.01 2gzbB1 GLY 96 H -0.10 0.31 0.01 -0.55 8.43 8.11 2gzbB1 GLY 96 HA2 -0.02 -0.02 0.21 -0.51 4.01 3.67 2gzbB1 GLY 96 HA3 -0.03 0.26 0.80 -0.51 4.01 4.53 2gzbB1 LEU 97 H 0.00 0.26 0.01 -0.55 8.37 8.10 2gzbB1 LEU 97 HA -0.00 0.14 0.59 -0.75 4.35 4.33 2gzbB1 LEU 97 HB2 0.03 -0.04 0.20 -0.04 1.64 1.78 2gzbB1 LEU 97 HB3 0.00 0.03 -0.05 -0.04 1.64 1.59 2gzbB1 LEU 97 HG 0.03 -0.02 -0.04 -0.04 1.64 1.58 2gzbB1 LEU 97 HD13 0.09 0.01 -0.05 -0.04 0.93 0.93 2gzbB1 LEU 97 HD23 0.04 -0.00 -0.16 -0.04 0.89 0.73 2gzbB1 ALA 98 H -0.03 0.43 0.14 -0.55 8.40 8.40 2gzbB1 ALA 98 HA -0.02 0.15 0.58 -0.75 4.34 4.29 2gzbB1 ALA 98 HB3 -0.02 0.01 0.01 -0.04 1.41 1.36 2gzbB1 VAL 99 H -0.06 0.66 0.31 -0.55 8.24 8.61 2gzbB1 VAL 99 HA -0.06 0.23 0.79 -0.75 4.13 4.33 2gzbB1 VAL 99 HB -0.28 0.04 0.20 -0.04 2.12 2.03 2gzbB1 VAL 99 HG13 -0.60 -0.01 -0.10 -0.04 0.97 0.22 2gzbB1 VAL 99 HG23 0.00 -0.01 -0.16 -0.04 0.95 0.74 2gzbB1 LYS 100 H -0.05 0.62 0.42 -0.55 8.42 8.85 2gzbB1 LYS 100 HA -0.11 0.14 1.03 -0.75 4.32 4.62 2gzbB1 LYS 100 HB2 -0.01 -0.04 -0.05 -0.04 1.87 1.73 2gzbB1 LYS 100 HB3 -0.00 0.12 0.00 -0.04 1.79 1.87 2gzbB1 LYS 100 HG2 -0.02 -0.03 -0.21 -0.04 1.46 1.16 2gzbB1 LYS 100 HG3 -0.03 -0.03 -0.64 -0.04 1.46 0.72 2gzbB1 LYS 100 HD2 -0.00 -0.05 -0.13 -0.04 1.69 1.47 2gzbB1 LYS 100 HD3 0.00 0.00 -0.14 -0.04 1.68 1.50 2gzbB1 LYS 100 HE2 0.01 0.09 -0.07 -0.04 2.99 2.98 2gzbB1 LYS 100 HE3 0.01 -0.09 -0.15 -0.04 2.99 2.72 2gzbB1 VAL 101 H -0.01 0.53 0.31 -0.55 8.24 8.52 2gzbB1 VAL 101 HA 0.12 0.29 0.95 -0.75 4.13 4.74 2gzbB1 VAL 101 HB 0.16 -0.04 -0.00 -0.04 2.12 2.20 2gzbB1 VAL 101 HG13 0.29 -0.01 -0.10 -0.04 0.97 1.10 2gzbB1 VAL 101 HG23 0.08 0.02 0.07 -0.04 0.95 1.08 2gzbB1 THR 102 H 0.13 0.68 0.36 -0.55 8.28 8.90 2gzbB1 THR 102 HA 0.06 0.08 0.67 -0.75 4.39 4.45 2gzbB1 THR 102 HB 0.07 0.05 -0.15 -0.04 4.32 4.24 2gzbB1 THR 102 HG23 0.10 0.08 -0.07 -0.04 1.22 1.29 2gzbB1 ASP 103 H 0.06 0.13 0.08 -0.55 8.40 8.11 2gzbB1 ASP 103 HA 0.06 0.14 0.47 -0.75 4.63 4.55 2gzbB1 ASP 103 HB2 0.04 -0.01 0.02 -0.04 2.71 2.72 2gzbB1 ASP 103 HB3 0.04 0.00 0.02 -0.04 2.70 2.72 2gzbB1 THR 104 H 0.06 0.01 -0.19 -0.55 8.28 7.61 2gzbB1 THR 104 HA 0.05 0.13 0.82 -0.75 4.39 4.63 2gzbB1 THR 104 HB 0.04 0.03 0.05 -0.04 4.32 4.40 2gzbB1 THR 104 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 2gzbB1 LYS 105 H 0.06 0.21 0.11 -0.55 8.42 8.24 2gzbB1 LYS 105 HA 0.08 0.16 0.85 -0.75 4.32 4.65 2gzbB1 LYS 105 HB2 0.07 0.26 -0.15 -0.04 1.87 2.00 2gzbB1 LYS 105 HB3 0.06 -0.09 0.03 -0.04 1.79 1.75 2gzbB1 LYS 105 HG2 0.07 0.09 -0.37 -0.04 1.46 1.20 2gzbB1 LYS 105 HG3 0.06 -0.04 -0.03 -0.04 1.46 1.41 2gzbB1 LYS 105 HD2 0.05 0.10 -0.12 -0.04 1.69 1.68 2gzbB1 LYS 105 HD3 0.06 -0.11 -0.11 -0.04 1.68 1.48 2gzbB1 LYS 105 HE2 0.02 -0.03 -0.10 -0.04 2.99 2.84 2gzbB1 LYS 105 HE3 0.02 -0.02 -0.10 -0.04 2.99 2.86 2gzbB1 SER 106 H 0.07 0.15 0.07 -0.55 8.46 8.20 2gzbB1 SER 106 HA 0.08 0.09 0.74 -0.75 4.49 4.64 2gzbB1 SER 106 HB2 0.06 -0.04 0.08 -0.04 3.95 4.01 2gzbB1 SER 106 HB3 0.05 -0.03 0.05 -0.04 3.93 3.96 2gzbB1 PHE 107 H 0.21 0.09 0.11 -0.55 8.34 8.20 2gzbB1 PHE 107 HA 0.01 0.08 0.35 -0.75 4.62 4.31 2gzbB1 PHE 107 HB2 0.00 -0.00 0.12 -0.04 3.15 3.23 2gzbB1 PHE 107 HB3 -0.00 -0.05 0.11 -0.04 3.06 3.07 2gzbB1 PHE 107 HD2 -0.00 -0.00 -0.02 -0.04 7.28 7.21 2gzbB1 PHE 107 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.31 2gzbB1 PHE 107 HZ -0.01 0.02 -0.01 -0.04 7.32 7.27 2gzbB1 VAL 108 H 0.08 0.07 -0.08 -0.55 8.24 7.76 2gzbB1 VAL 108 HA -0.16 0.16 0.81 -0.75 4.13 4.18 2gzbB1 VAL 108 HB -0.01 -0.07 0.09 -0.04 2.12 2.09 2gzbB1 VAL 108 HG13 0.02 0.11 -0.03 -0.04 0.97 1.03 2gzbB1 VAL 108 HG23 -0.09 -0.03 -0.00 -0.04 0.95 0.79 2gzbB1 GLY 109 H 0.02 0.12 -0.14 -0.55 8.43 7.89 2gzbB1 GLY 109 HA2 0.05 0.05 0.35 -0.51 4.01 3.95 2gzbB1 GLY 109 HA3 0.11 0.07 0.01 -0.51 4.01 3.68 2gzbB1 PRO 110 HA 0.02 0.19 0.63 -0.51 4.44 4.77 2gzbB1 PRO 110 HB2 -0.19 -0.13 0.08 -0.04 2.28 2.00 2gzbB1 PRO 110 HB3 -0.06 0.06 0.08 -0.04 2.02 2.06 2gzbB1 PRO 110 HG2 -1.28 -0.00 -0.02 -0.04 2.03 0.69 2gzbB1 PRO 110 HG3 -0.13 -0.00 0.10 -0.04 2.03 1.96 2gzbB1 PRO 110 HD2 -0.03 0.16 0.33 -0.04 3.68 4.10 2gzbB1 PRO 110 HD3 0.00 0.08 0.27 -0.04 3.65 3.96 2gzbB1 PHE 111 H 0.21 0.49 0.02 -0.55 8.34 8.50 2gzbB1 PHE 111 HA 0.35 0.32 0.88 -0.75 4.62 5.43 2gzbB1 PHE 111 HB2 0.17 0.04 -0.01 -0.04 3.15 3.32 2gzbB1 PHE 111 HB3 0.21 0.01 -0.05 -0.04 3.06 3.20 2gzbB1 PHE 111 HD2 0.24 0.09 -0.09 -0.04 7.28 7.47 2gzbB1 PHE 111 HE2 0.22 0.09 -0.16 -0.04 7.38 7.50 2gzbB1 PHE 111 HZ 0.17 -0.04 -0.35 -0.04 7.32 7.07 2gzbB1 ARG 112 H 0.42 0.52 0.40 -0.55 8.46 9.25 2gzbB1 ARG 112 HA 0.03 0.28 0.64 -0.75 4.34 4.54 2gzbB1 ARG 112 HB2 0.23 -0.13 0.01 -0.04 1.90 1.97 2gzbB1 ARG 112 HB3 -0.06 0.14 -0.01 -0.04 1.80 1.82 2gzbB1 ARG 112 HG2 -0.46 0.20 -0.12 -0.04 1.67 1.25 2gzbB1 ARG 112 HG3 -0.42 -0.09 -0.24 -0.04 1.67 0.88 2gzbB1 ARG 112 HD2 -0.51 0.10 -0.36 -0.04 3.22 2.40 2gzbB1 ARG 112 HD3 -1.65 -0.04 -0.28 -0.04 3.22 1.21 2gzbB1 VAL 113 H -0.06 0.30 0.08 -0.55 8.24 8.01 2gzbB1 VAL 113 HA 0.07 0.29 0.91 -0.75 4.13 4.64 2gzbB1 VAL 113 HB -0.32 -0.01 0.00 -0.04 2.12 1.75 2gzbB1 VAL 113 HG13 -0.31 -0.01 -0.21 -0.04 0.97 0.40 2gzbB1 VAL 113 HG23 -0.13 -0.01 -0.20 -0.04 0.95 0.57 2gzbB1 GLU 114 H 0.06 0.61 0.28 -0.55 8.60 9.00 2gzbB1 GLU 114 HA 0.02 0.14 0.93 -0.75 4.29 4.63 2gzbB1 GLU 114 HB2 0.03 -0.04 -0.03 -0.04 2.09 2.01 2gzbB1 GLU 114 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 2gzbB1 GLU 114 HG2 0.00 0.16 -0.18 -0.04 2.34 2.28 2gzbB1 GLU 114 HG3 0.07 -0.09 -0.45 -0.04 2.34 1.84 2gzbB1 LYS 115 H -0.00 0.11 0.18 -0.55 8.42 8.15 2gzbB1 LYS 115 HA -0.53 0.17 0.59 -0.75 4.32 3.80 2gzbB1 LYS 115 HB2 -0.13 -0.03 0.14 -0.04 1.87 1.81 2gzbB1 LYS 115 HB3 -0.13 -0.04 0.08 -0.04 1.79 1.65 2gzbB1 LYS 115 HG2 -0.21 -0.06 -0.02 -0.04 1.46 1.13 2gzbB1 LYS 115 HG3 -0.29 0.03 -0.11 -0.04 1.46 1.04 2gzbB1 LYS 115 HD2 -1.11 0.30 0.09 -0.04 1.69 0.93 2gzbB1 LYS 115 HD3 -0.57 -0.08 0.01 -0.04 1.68 1.00 2gzbB1 LYS 115 HE2 -0.35 -0.04 -0.04 -0.04 2.99 2.52 2gzbB1 LYS 115 HE3 -0.23 -0.07 -0.03 -0.04 2.99 2.61 2gzbB1 GLU 116 H -0.37 0.72 0.14 -0.55 8.60 8.55 2gzbB1 GLU 116 HA -0.13 0.03 0.46 -0.75 4.29 3.90 2gzbB1 GLU 116 HB2 -0.10 0.12 -0.19 -0.04 2.09 1.88 2gzbB1 GLU 116 HB3 -0.18 -0.05 -0.22 -0.04 1.99 1.50 2gzbB1 GLU 116 HG2 -0.09 0.00 -0.20 -0.04 2.34 2.02 2gzbB1 GLU 116 HG3 -0.11 -0.05 -0.48 -0.04 2.34 1.66 2gzbB1 GLY 117 H -0.12 0.13 0.06 -0.55 8.43 7.95 2gzbB1 GLY 117 HA2 -0.10 0.04 0.32 -0.51 4.01 3.76 2gzbB1 GLY 117 HA3 -0.12 0.01 0.30 -0.51 4.01 3.69 2gzbB1 GLU 118 H -0.12 0.11 0.14 -0.55 8.60 8.18 2gzbB1 GLU 118 HA -0.12 0.12 0.39 -0.75 4.29 3.93 2gzbB1 GLU 118 HB2 -0.08 -0.05 0.09 -0.04 2.09 2.01 2gzbB1 GLU 118 HB3 -0.09 0.02 0.00 -0.04 1.99 1.88 2gzbB1 GLU 118 HG2 -0.05 0.01 0.03 -0.04 2.34 2.29 2gzbB1 GLU 118 HG3 -0.07 0.03 0.14 -0.04 2.34 2.40 2gzbB1 GLY 119 H -0.25 0.41 -0.54 -0.55 8.43 7.49 2gzbB1 GLY 119 HA2 -0.28 0.09 0.68 -0.51 4.01 3.99 2gzbB1 GLY 119 HA3 -0.24 0.04 0.15 -0.51 4.01 3.45 2gzbB1 TYR 120 H -0.52 0.61 0.38 -0.55 8.29 8.21 2gzbB1 TYR 120 HA -0.33 0.14 0.99 -0.75 4.56 4.61 2gzbB1 TYR 120 HB2 -0.71 -0.01 -0.02 -0.04 3.06 2.27 2gzbB1 TYR 120 HB3 -0.37 0.04 -0.05 -0.04 2.98 2.56 2gzbB1 TYR 120 HD2 -0.18 -0.02 -0.35 -0.04 7.15 6.55 2gzbB1 TYR 120 HE2 -0.13 0.08 -0.04 -0.04 6.85 6.72 2gzbB1 LYS 121 H -0.12 0.77 0.33 -0.55 8.42 8.84 2gzbB1 LYS 121 HA -0.29 0.27 0.81 -0.75 4.32 4.36 2gzbB1 LYS 121 HB2 0.06 0.04 0.15 -0.04 1.87 2.08 2gzbB1 LYS 121 HB3 -0.09 -0.01 -0.05 -0.04 1.79 1.59 2gzbB1 LYS 121 HG2 -0.05 0.10 -0.08 -0.04 1.46 1.38 2gzbB1 LYS 121 HG3 0.04 -0.07 -0.25 -0.04 1.46 1.14 2gzbB1 LYS 121 HD2 0.05 -0.01 -0.07 -0.04 1.69 1.61 2gzbB1 LYS 121 HD3 -0.01 -0.03 -0.11 -0.04 1.68 1.49 2gzbB1 LYS 121 HE2 0.01 0.02 -0.14 -0.04 2.99 2.84 2gzbB1 LYS 121 HE3 0.05 -0.03 -0.17 -0.04 2.99 2.80 2gzbB1 ILE 122 H 0.34 0.22 0.22 -0.55 8.25 8.48 2gzbB1 ILE 122 HA 0.24 0.33 1.16 -0.75 4.18 5.16 2gzbB1 ILE 122 HB 0.31 -0.06 0.09 -0.04 1.89 2.19 2gzbB1 ILE 122 HG12 0.21 0.03 -0.11 -0.04 1.49 1.59 2gzbB1 ILE 122 HG13 0.52 -0.06 -0.16 -0.04 1.21 1.47 2gzbB1 ILE 122 HG23 0.21 -0.00 -0.23 -0.04 0.93 0.87 2gzbB1 ILE 122 HD13 0.19 -0.00 -0.10 -0.04 0.88 0.93 2gzbB1 VAL 123 H 0.29 0.75 0.35 -0.55 8.24 9.09 2gzbB1 VAL 123 HA 0.17 0.14 0.85 -0.75 4.13 4.54 2gzbB1 VAL 123 HB 0.24 0.01 0.01 -0.04 2.12 2.34 2gzbB1 VAL 123 HG13 -0.28 -0.00 -0.27 -0.04 0.97 0.37 2gzbB1 VAL 123 HG23 0.10 -0.00 -0.29 -0.04 0.95 0.72 2gzbB1 TYR 124 H 0.18 0.71 0.27 -0.55 8.29 8.90 2gzbB1 TYR 124 HA 0.15 0.22 0.83 -0.75 4.56 5.00 2gzbB1 TYR 124 HB2 0.36 -0.02 -0.07 -0.04 3.06 3.28 2gzbB1 TYR 124 HB3 0.10 0.07 0.16 -0.04 2.98 3.27 2gzbB1 TYR 124 HD2 -0.27 -0.00 -0.09 -0.04 7.15 6.75 2gzbB1 TYR 124 HE2 -0.08 -0.01 -0.06 -0.04 6.85 6.66 2gzbB1 TYR 125 H -0.20 0.58 0.18 -0.55 8.29 8.29 2gzbB1 TYR 125 HA -0.22 0.17 0.86 -0.75 4.56 4.61 2gzbB1 TYR 125 HB2 -0.01 0.09 0.05 -0.04 3.06 3.16 2gzbB1 TYR 125 HB3 -0.08 -0.02 -0.29 -0.04 2.98 2.54 2gzbB1 TYR 125 HD2 0.14 0.28 -0.18 -0.04 7.15 7.35 2gzbB1 TYR 125 HE2 0.09 -0.03 -0.10 -0.04 6.85 6.77 2gzbB1 PRO 126 HA -0.27 0.04 0.44 -0.51 4.44 4.14 2gzbB1 PRO 126 HB2 -0.07 0.02 -0.00 -0.04 2.28 2.19 2gzbB1 PRO 126 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 2gzbB1 PRO 126 HG2 -0.05 0.04 0.06 -0.04 2.03 2.03 2gzbB1 PRO 126 HG3 -0.08 -0.00 0.03 -0.04 2.03 1.94 2gzbB1 PRO 126 HD2 -0.18 0.19 0.24 -0.04 3.68 3.89 2gzbB1 PRO 126 HD3 -0.47 0.29 0.15 -0.04 3.65 3.57 2gzbB1 ASP 127 H -0.06 0.23 -0.25 -0.55 8.40 7.78 2gzbB1 ASP 127 HA -0.08 0.15 0.46 -0.75 4.63 4.40 2gzbB1 ASP 127 HB2 -0.04 -0.09 0.04 -0.04 2.71 2.57 2gzbB1 ASP 127 HB3 -0.04 0.18 -0.01 -0.04 2.70 2.79 2gzbB1 ARG 128 H -0.14 0.17 0.10 -0.55 8.46 8.03 2gzbB1 ARG 128 HA -0.25 0.16 0.04 -0.75 4.34 3.53 2gzbB1 ARG 128 HB2 -0.33 -0.03 -0.00 -0.04 1.90 1.50 2gzbB1 ARG 128 HB3 -0.95 0.05 0.10 -0.04 1.80 0.97 2gzbB1 ARG 128 HG2 -0.29 -0.07 0.07 -0.04 1.67 1.35 2gzbB1 ARG 128 HG3 -0.46 -0.01 0.02 -0.04 1.67 1.18 2gzbB1 ARG 128 HD2 -1.65 0.02 -0.02 -0.04 3.22 1.52 2gzbB1 ARG 128 HD3 -0.46 0.01 -0.08 -0.04 3.22 2.66 2gzbB1 GLY 129 H -0.05 -0.02 -0.50 -0.55 8.43 7.32 2gzbB1 GLY 129 HA2 -0.01 0.18 0.70 -0.51 4.01 4.36 2gzbB1 GLY 129 HA3 -0.02 -0.06 0.26 -0.51 4.01 3.69 2gzbB1 GLN 130 H 0.07 0.51 -0.13 -0.55 8.47 8.38 2gzbB1 GLN 130 HA 0.06 0.12 0.85 -0.75 4.36 4.63 2gzbB1 GLN 130 HB2 0.04 0.09 0.02 -0.04 2.15 2.26 2gzbB1 GLN 130 HB3 0.04 -0.07 0.13 -0.04 2.02 2.08 2gzbB1 GLN 130 HG2 0.01 -0.16 -0.64 -0.04 2.40 1.57 2gzbB1 GLN 130 HG3 0.01 -0.03 -0.11 -0.04 2.39 2.21 2gzbB1 GLN 130 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2gzbB1 GLN 130 HE22 0.01 -0.05 -0.09 -0.04 7.69 7.52 2gzbB1 THR 131 H 0.07 0.02 0.13 -0.55 8.28 7.96 2gzbB1 THR 131 HA 0.17 0.04 0.43 -0.75 4.39 4.27 2gzbB1 THR 131 HB 0.03 -0.04 0.11 -0.04 4.32 4.38 2gzbB1 THR 131 HG23 0.02 0.07 0.05 -0.04 1.22 1.31 2gzbB1 GLY 132 H -0.11 0.05 0.16 -0.55 8.43 7.98 2gzbB1 GLY 132 HA2 -0.53 0.19 0.61 -0.51 4.01 3.76 2gzbB1 GLY 132 HA3 -1.21 -0.01 0.18 -0.51 4.01 2.45 2gzbB1 LEU 133 H -0.16 0.79 0.37 -0.55 8.37 8.82 2gzbB1 LEU 133 HA 0.00 0.17 0.94 -0.75 4.35 4.71 2gzbB1 LEU 133 HB2 0.16 -0.02 0.20 -0.04 1.64 1.94 2gzbB1 LEU 133 HB3 0.10 0.03 0.07 -0.04 1.64 1.80 2gzbB1 LEU 133 HG 0.01 0.03 -0.15 -0.04 1.64 1.49 2gzbB1 LEU 133 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.93 2gzbB1 LEU 133 HD23 0.03 0.01 -0.03 -0.04 0.89 0.87 2gzbB1 ASP 134 H 0.05 0.21 0.14 -0.55 8.40 8.25 2gzbB1 ASP 134 HA 0.11 0.08 0.52 -0.75 4.63 4.58 2gzbB1 ASP 134 HB2 0.09 0.06 -0.06 -0.04 2.71 2.76 2gzbB1 ASP 134 HB3 0.12 0.03 -0.10 -0.04 2.70 2.71 2gzbB1 ILE 135 H 0.21 0.68 0.41 -0.55 8.25 9.00 2gzbB1 ILE 135 HA 0.18 0.12 0.63 -0.75 4.18 4.36 2gzbB1 ILE 135 HB 0.31 -0.04 0.22 -0.04 1.89 2.34 2gzbB1 ILE 135 HG12 0.33 0.08 -0.22 -0.04 1.49 1.63 2gzbB1 ILE 135 HG13 0.28 -0.04 -0.15 -0.04 1.21 1.25 2gzbB1 ILE 135 HG23 0.21 -0.01 -0.13 -0.04 0.93 0.95 2gzbB1 ILE 135 HD13 0.24 -0.01 -0.27 -0.04 0.88 0.80 2gzbB1 GLY 136 H 0.14 0.63 0.21 -0.55 8.43 8.86 2gzbB1 GLY 136 HA2 0.28 -0.07 0.86 -0.51 4.01 4.57 2gzbB1 GLY 136 HA3 0.15 0.11 0.33 -0.51 4.01 4.09 2gzbB1 LEU 137 H 0.02 0.22 0.13 -0.55 8.37 8.20 2gzbB1 LEU 137 HA -0.00 0.35 0.86 -0.75 4.35 4.81 2gzbB1 LEU 137 HB2 -0.17 -0.04 -0.03 -0.04 1.64 1.36 2gzbB1 LEU 137 HB3 0.07 -0.04 -0.19 -0.04 1.64 1.44 2gzbB1 LEU 137 HG -0.05 -0.07 -0.27 -0.04 1.64 1.20 2gzbB1 LEU 137 HD13 -0.26 0.00 -0.17 -0.04 0.93 0.45 2gzbB1 LEU 137 HD23 -0.47 0.05 -0.24 -0.04 0.89 0.19 2gzbB1 VAL 138 H 0.07 0.62 0.20 -0.55 8.24 8.58 2gzbB1 VAL 138 HA 0.02 0.13 0.89 -0.75 4.13 4.42 2gzbB1 VAL 138 HB 0.01 -0.04 0.15 -0.04 2.12 2.20 2gzbB1 VAL 138 HG13 -0.08 0.00 -0.11 -0.04 0.97 0.74 2gzbB1 VAL 138 HG23 -0.01 0.04 -0.14 -0.04 0.95 0.79 2gzbB1 HIS 139 H 0.06 0.16 0.08 -0.55 8.41 8.18 2gzbB1 HIS 139 HA -0.42 0.24 0.70 -0.75 4.63 4.40 2gzbB1 HIS 139 HB2 -0.12 -0.02 0.08 -0.04 3.26 3.17 2gzbB1 HIS 139 HB3 -0.12 -0.02 0.19 -0.04 3.20 3.21 2gzbB1 HIS 139 HD2 -0.05 -0.00 -0.02 -0.04 6.97 6.85 2gzbB1 HIS 139 HE1 -0.33 0.01 -0.14 -0.04 7.75 7.25 2gzbB1 ARG 140 H -0.03 0.79 0.41 -0.55 8.46 9.08 2gzbB1 ARG 140 HA -0.21 0.06 0.65 -0.75 4.34 4.09 2gzbB1 ARG 140 HB2 -0.14 0.10 -0.32 -0.04 1.90 1.49 2gzbB1 ARG 140 HB3 -0.15 0.02 -0.10 -0.04 1.80 1.52 2gzbB1 ARG 140 HG2 -0.12 -0.16 0.11 -0.04 1.67 1.46 2gzbB1 ARG 140 HG3 -0.15 0.04 0.09 -0.04 1.67 1.61 2gzbB1 ARG 140 HD2 -0.32 0.02 -0.09 -0.04 3.22 2.79 2gzbB1 ARG 140 HD3 -0.20 -0.01 -0.05 -0.04 3.22 2.92 2gzbB1 ASN 141 H -0.11 0.15 0.15 -0.55 8.53 8.18 2gzbB1 ASN 141 HA -0.04 0.03 0.35 -0.75 4.76 4.34 2gzbB1 ASN 141 HB2 0.13 0.15 0.05 -0.04 2.88 3.16 2gzbB1 ASN 141 HB3 0.03 0.02 0.19 -0.04 2.79 2.98 2gzbB1 ASN 141 HD21 -0.05 -0.05 -0.03 -0.04 7.03 6.86 2gzbB1 ASN 141 HD22 0.20 0.10 -0.09 -0.04 7.74 7.91 2gzbB1 ASP 142 H -0.20 0.01 -0.32 -0.55 8.40 7.35 2gzbB1 ASP 142 HA -0.05 -0.03 0.26 -0.75 4.63 4.06 2gzbB1 ASP 142 HB2 0.00 -0.10 -0.29 -0.04 2.71 2.29 2gzbB1 ASP 142 HB3 0.06 0.15 0.06 -0.04 2.70 2.92 2gzbB1 LYS 143 H -0.08 0.41 -0.23 -0.55 8.42 7.96 2gzbB1 LYS 143 HA -0.02 0.19 0.90 -0.75 4.32 4.64 2gzbB1 LYS 143 HB2 -0.25 0.03 -0.10 -0.04 1.87 1.51 2gzbB1 LYS 143 HB3 -0.28 -0.03 0.01 -0.04 1.79 1.44 2gzbB1 LYS 143 HG2 -0.07 -0.08 -0.01 -0.04 1.46 1.26 2gzbB1 LYS 143 HG3 -0.03 0.17 -0.39 -0.04 1.46 1.16 2gzbB1 LYS 143 HD2 -0.12 0.01 -0.07 -0.04 1.69 1.48 2gzbB1 LYS 143 HD3 -0.28 -0.05 -0.14 -0.04 1.68 1.17 2gzbB1 LYS 143 HE2 -0.06 -0.05 -0.05 -0.04 2.99 2.79 2gzbB1 LYS 143 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.98 2gzbB1 TYR 144 H -0.00 0.69 0.27 -0.55 8.29 8.70 2gzbB1 TYR 144 HA 0.04 0.19 0.87 -0.75 4.56 4.91 2gzbB1 TYR 144 HB2 -0.17 0.00 0.20 -0.04 3.06 3.06 2gzbB1 TYR 144 HB3 -0.18 -0.01 -0.07 -0.04 2.98 2.69 2gzbB1 TYR 144 HD2 -0.14 0.16 -0.09 -0.04 7.15 7.04 2gzbB1 TYR 144 HE2 -0.28 0.06 -0.05 -0.04 6.85 6.53 2gzbB1 TYR 145 H 0.26 0.66 0.27 -0.55 8.29 8.93 2gzbB1 TYR 145 HA -0.09 0.14 0.63 -0.75 4.56 4.50 2gzbB1 TYR 145 HB2 -0.07 -0.01 0.20 -0.04 3.06 3.13 2gzbB1 TYR 145 HB3 -0.08 0.07 -0.01 -0.04 2.98 2.92 2gzbB1 TYR 145 HD2 -0.09 0.09 -0.03 -0.04 7.15 7.07 2gzbB1 TYR 145 HE2 -0.08 0.08 -0.21 -0.04 6.85 6.59 2gzbB1 LEU 146 H -0.11 0.48 0.41 -0.55 8.37 8.61 2gzbB1 LEU 146 HA -0.02 0.28 0.82 -0.75 4.35 4.68 2gzbB1 LEU 146 HB2 -0.21 0.11 0.23 -0.04 1.64 1.73 2gzbB1 LEU 146 HB3 -0.07 -0.07 0.01 -0.04 1.64 1.48 2gzbB1 LEU 146 HG -0.07 0.05 -0.02 -0.04 1.64 1.57 2gzbB1 LEU 146 HD13 -0.22 -0.00 -0.17 -0.04 0.93 0.49 2gzbB1 LEU 146 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.75 2gzbB1 ALA 147 H 0.05 0.66 0.26 -0.55 8.40 8.83 2gzbB1 ALA 147 HA 0.01 0.05 0.78 -0.75 4.34 4.42 2gzbB1 ALA 147 HB3 0.01 -0.02 -0.31 -0.04 1.41 1.04 2gzbB1 ALA 148 H 0.03 0.60 0.26 -0.55 8.40 8.74 2gzbB1 ALA 148 HA 0.12 0.20 0.46 -0.75 4.34 4.36 2gzbB1 ALA 148 HB3 0.11 -0.03 0.08 -0.04 1.41 1.52 2gzbB1 THR 149 H 0.10 0.79 0.32 -0.55 8.28 8.94 2gzbB1 THR 149 HA 0.06 0.08 0.56 -0.75 4.39 4.33 2gzbB1 THR 149 HB 0.07 0.13 -0.21 -0.04 4.32 4.27 2gzbB1 THR 149 HG23 0.11 0.10 -0.38 -0.04 1.22 1.01 2gzbB1 GLU 150 H 0.04 0.13 0.14 -0.55 8.60 8.36 2gzbB1 GLU 150 HA 0.04 0.21 0.92 -0.75 4.29 4.70 2gzbB1 GLU 150 HB2 0.03 -0.02 0.03 -0.04 2.09 2.09 2gzbB1 GLU 150 HB3 0.03 0.02 0.14 -0.04 1.99 2.14 2gzbB1 GLU 150 HG2 0.04 -0.06 -0.10 -0.04 2.34 2.18 2gzbB1 GLU 150 HG3 0.03 -0.01 0.01 -0.04 2.34 2.33 2gzbB1 GLY 151 H 0.06 -0.04 -0.11 -0.55 8.43 7.79 2gzbB1 GLY 151 HA2 0.05 0.16 0.59 -0.51 4.01 4.29 2gzbB1 GLY 151 HA3 0.06 -0.02 0.32 -0.51 4.01 3.86 2gzbB1 GLU 152 H 0.08 0.06 0.10 -0.55 8.60 8.30 2gzbB1 GLU 152 HA 0.07 0.13 0.40 -0.75 4.29 4.14 2gzbB1 GLU 152 HB2 0.09 0.10 0.05 -0.04 2.09 2.29 2gzbB1 GLU 152 HB3 0.08 -0.04 0.11 -0.04 1.99 2.09 2gzbB1 GLU 152 HG2 0.15 -0.09 0.11 -0.04 2.34 2.47 2gzbB1 GLU 152 HG3 0.35 0.01 -0.04 -0.04 2.34 2.62 2gzbB1 PRO 153 HA 0.18 0.12 0.30 -0.51 4.44 4.54 2gzbB1 PRO 153 HB2 0.08 0.11 -0.12 -0.04 2.28 2.31 2gzbB1 PRO 153 HB3 0.09 -0.00 0.01 -0.04 2.02 2.07 2gzbB1 PRO 153 HG2 -0.00 -0.03 -0.08 -0.04 2.03 1.88 2gzbB1 PRO 153 HG3 0.01 0.03 -0.03 -0.04 2.03 2.00 2gzbB1 PRO 153 HD2 0.04 0.01 0.16 -0.04 3.68 3.85 2gzbB1 PRO 153 HD3 0.05 0.21 0.15 -0.04 3.65 4.02 2gzbB1 PHE 154 H 0.38 0.68 0.47 -0.55 8.34 9.32 2gzbB1 PHE 154 HA 0.34 0.02 0.66 -0.75 4.62 4.89 2gzbB1 PHE 154 HB2 0.21 -0.06 -0.05 -0.04 3.15 3.20 2gzbB1 PHE 154 HB3 0.24 0.13 0.20 -0.04 3.06 3.59 2gzbB1 PHE 154 HD2 0.23 -0.02 -0.04 -0.04 7.28 7.42 2gzbB1 PHE 154 HE2 0.06 -0.01 -0.12 -0.04 7.38 7.27 2gzbB1 PHE 154 HZ 0.09 0.13 -0.21 -0.04 7.32 7.29 2gzbB1 VAL 155 H 0.07 0.07 0.25 -0.55 8.24 8.08 2gzbB1 VAL 155 HA -0.39 0.46 0.92 -0.75 4.13 4.36 2gzbB1 VAL 155 HB -0.16 -0.19 0.12 -0.04 2.12 1.85 2gzbB1 VAL 155 HG13 -0.25 -0.00 -0.16 -0.04 0.97 0.52 2gzbB1 VAL 155 HG23 -0.12 0.05 -0.23 -0.04 0.95 0.61 2gzbB1 PHE 156 H -0.96 0.61 0.37 -0.55 8.34 7.80 2gzbB1 PHE 156 HA -0.12 0.16 0.85 -0.75 4.62 4.75 2gzbB1 PHE 156 HB2 -0.07 0.06 -0.26 -0.04 3.15 2.84 2gzbB1 PHE 156 HB3 -0.61 -0.02 -0.48 -0.04 3.06 1.92 2gzbB1 PHE 156 HD2 -0.72 0.03 -0.45 -0.04 7.28 6.09 2gzbB1 PHE 156 HE2 -0.07 -0.06 -0.17 -0.04 7.38 7.03 2gzbB1 PHE 156 HZ -0.00 0.00 -0.36 -0.04 7.32 6.91 2gzbB1 LYS 157 H 0.16 0.61 0.23 -0.55 8.42 8.87 2gzbB1 LYS 157 HA 0.14 0.16 0.88 -0.75 4.32 4.75 2gzbB1 LYS 157 HB2 0.11 0.03 0.08 -0.04 1.87 2.05 2gzbB1 LYS 157 HB3 0.11 -0.06 -0.00 -0.04 1.79 1.80 2gzbB1 LYS 157 HG2 0.03 0.06 0.09 -0.04 1.46 1.60 2gzbB1 LYS 157 HG3 0.00 -0.01 -0.10 -0.04 1.46 1.31 2gzbB1 LYS 157 HD2 0.00 0.05 0.01 -0.04 1.69 1.70 2gzbB1 LYS 157 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.65 2gzbB1 LYS 157 HE2 0.06 -0.09 0.01 -0.04 2.99 2.93 2gzbB1 LYS 157 HE3 0.02 0.06 0.03 -0.04 2.99 3.06 2gzbB1 ILE 158 H 0.17 0.23 0.10 -0.55 8.25 8.20 2gzbB1 ILE 158 HA 0.24 0.33 0.82 -0.75 4.18 4.81 2gzbB1 ILE 158 HB -0.02 0.03 0.14 -0.04 1.89 2.00 2gzbB1 ILE 158 HG12 0.27 0.05 -0.22 -0.04 1.49 1.54 2gzbB1 ILE 158 HG13 0.31 -0.06 -0.35 -0.04 1.21 1.07 2gzbB1 ILE 158 HG23 -0.08 -0.01 -0.20 -0.04 0.93 0.60 2gzbB1 ILE 158 HD13 -0.48 0.01 -0.17 -0.04 0.88 0.20 2gzbB1 ARG 159 H 0.27 0.69 0.30 -0.55 8.46 9.17 2gzbB1 ARG 159 HA 0.19 -0.05 0.96 -0.75 4.34 4.68 2gzbB1 ARG 159 HB2 0.16 0.00 -0.03 -0.04 1.90 1.98 2gzbB1 ARG 159 HB3 0.27 -0.01 0.14 -0.04 1.80 2.15 2gzbB1 ARG 159 HG2 0.20 0.10 -0.22 -0.04 1.67 1.71 2gzbB1 ARG 159 HG3 0.13 -0.06 0.03 -0.04 1.67 1.74 2gzbB1 ARG 159 HD2 0.06 0.01 -0.02 -0.04 3.22 3.22 2gzbB1 ARG 159 HD3 0.08 -0.01 -0.03 -0.04 3.22 3.22 2gzbB1 LYS 160 H 0.18 0.03 0.22 -0.55 8.42 8.29 2gzbB1 LYS 160 HA -0.24 0.14 0.57 -0.75 4.32 4.03 2gzbB1 LYS 160 HB2 0.15 -0.09 0.16 -0.04 1.87 2.05 2gzbB1 LYS 160 HB3 0.02 -0.03 0.09 -0.04 1.79 1.83 2gzbB1 LYS 160 HG2 -0.23 0.26 0.12 -0.04 1.46 1.57 2gzbB1 LYS 160 HG3 -0.50 -0.04 0.12 -0.04 1.46 1.00 2gzbB1 LYS 160 HD2 0.04 -0.05 0.03 -0.04 1.69 1.68 2gzbB1 LYS 160 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.60 2gzbB1 LYS 160 HE2 -0.09 0.05 0.07 -0.04 2.99 2.97 2gzbB1 LYS 160 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.94 2gzbB1 ALA 161 H -0.29 0.61 0.44 -0.55 8.40 8.62 2gzbB1 ALA 161 HA 0.19 0.02 0.57 -0.75 4.34 4.37 2gzbB1 ALA 161 HB3 -0.23 0.00 -0.01 -0.04 1.41 1.13 2gzbB1 THR 162 H 0.09 0.09 0.07 -0.55 8.28 7.98 2gzbB1 THR 162 HA -0.01 0.20 0.48 -0.75 4.39 4.30 2gzbB1 THR 162 HB 0.01 0.07 -0.18 -0.04 4.32 4.18 2gzbB1 THR 162 HG23 0.03 0.01 0.03 -0.04 1.22 1.24