============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 6 1.040 -6.677 -3.240 12.855 -99.200 -91.000 TRP6 6 1.020 -5.081 -3.648 11.153 -99.200 -91.000 HIS 46 0.900 -14.885 -26.114 16.856 -99.200 -91.000 TRP 57 1.040 -0.495 -27.646 7.999 -99.200 -91.000 TRP6 57 1.020 -0.424 -29.366 6.365 -99.200 -91.000 HIS 62 0.900 -4.483 -24.650 15.563 -99.200 -91.000 TRP 68 1.040 -5.700 -30.797 21.224 -99.200 -91.000 TRP6 68 1.020 -5.581 -31.845 19.100 -99.200 -91.000 HIS 78 0.900 -18.522 -22.021 15.346 -99.200 -91.000 PHE 88 1.000 -14.024 -4.970 21.849 -99.200 -91.000 TRP 92 1.040 -14.620 0.128 21.988 -99.200 -91.000 TRP6 92 1.020 -13.232 1.753 23.001 -99.200 -91.000 PHE 111 1.000 -12.831 -20.791 7.214 -99.200 -91.000 HIS 113 0.900 -21.839 -15.196 3.457 -99.200 -91.000 TYR 122 0.840 -20.945 -3.943 14.428 -99.200 -91.000 PHE 123 1.000 -15.623 -6.880 10.604 -99.200 -91.000 HIS 124 0.900 -17.506 -0.145 3.530 -99.200 -91.000 TYR 125 0.840 -18.729 -2.024 -0.033 -99.200 -91.000 TRP 140 1.040 6.499 -3.020 -7.497 -99.200 -91.000 TRP6 140 1.020 4.503 -1.803 -7.133 -99.200 -91.000 PHE 148 1.000 6.194 -7.194 11.647 -99.200 -91.000 HIS 154 0.900 2.793 -19.943 20.087 -99.200 -91.000 HIS 169 0.900 8.908 -2.669 9.106 -99.200 -91.000 TYR 170 0.840 5.393 -4.200 5.089 -99.200 -91.000 PHE 173 1.000 11.102 1.199 5.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gbzA1 ASN 8 HA 0.02 -0.00 0.17 -0.75 4.76 4.20 2gbzA1 ASN 8 HB2 -0.01 -0.03 0.15 -0.04 2.88 2.95 2gbzA1 ASN 8 HB3 -0.01 0.06 0.09 -0.04 2.79 2.89 2gbzA1 ASN 8 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 2gbzA1 ASN 8 HD22 0.00 0.02 0.01 -0.04 7.74 7.72 2gbzA1 ASP 9 H 0.01 0.14 0.10 -0.55 8.40 8.10 2gbzA1 ASP 9 HA 0.02 -0.03 0.34 -0.75 4.63 4.21 2gbzA1 ASP 9 HB2 0.03 0.45 0.07 -0.04 2.71 3.22 2gbzA1 ASP 9 HB3 0.04 -0.14 0.27 -0.04 2.70 2.83 2gbzA1 ARG 10 H 0.04 0.11 -0.40 -0.55 8.46 7.67 2gbzA1 ARG 10 HA 0.08 0.14 0.96 -0.75 4.34 4.76 2gbzA1 ARG 10 HB2 0.09 -0.01 -0.06 -0.04 1.90 1.88 2gbzA1 ARG 10 HB3 0.10 0.02 -0.06 -0.04 1.80 1.82 2gbzA1 ARG 10 HG2 0.10 -0.07 -0.07 -0.04 1.67 1.60 2gbzA1 ARG 10 HG3 0.09 0.07 -0.38 -0.04 1.67 1.40 2gbzA1 ARG 10 HD2 0.15 0.18 0.04 -0.04 3.22 3.55 2gbzA1 ARG 10 HD3 0.24 -0.06 -0.04 -0.04 3.22 3.32 2gbzA1 LEU 11 H 0.13 0.68 0.21 -0.55 8.37 8.84 2gbzA1 LEU 11 HA 0.02 0.18 0.96 -0.75 4.35 4.75 2gbzA1 LEU 11 HB2 0.33 -0.03 -0.04 -0.04 1.64 1.87 2gbzA1 LEU 11 HB3 -0.15 -0.00 -0.08 -0.04 1.64 1.37 2gbzA1 LEU 11 HG 0.09 -0.05 -0.42 -0.04 1.64 1.22 2gbzA1 LEU 11 HD13 0.16 0.00 -0.10 -0.04 0.93 0.95 2gbzA1 LEU 11 HD23 -0.05 0.03 -0.11 -0.04 0.89 0.72 2gbzA1 ILE 12 H 0.01 0.30 0.17 -0.55 8.25 8.18 2gbzA1 ILE 12 HA 0.18 0.20 1.01 -0.75 4.18 4.82 2gbzA1 ILE 12 HB 0.31 0.06 0.15 -0.04 1.89 2.37 2gbzA1 ILE 12 HG12 0.06 0.02 -0.11 -0.04 1.49 1.42 2gbzA1 ILE 12 HG13 0.07 -0.04 -0.15 -0.04 1.21 1.04 2gbzA1 ILE 12 HG23 0.22 -0.02 -0.18 -0.04 0.93 0.91 2gbzA1 ILE 12 HD13 -0.12 0.02 -0.08 -0.04 0.88 0.66 2gbzA1 TRP 13 H 0.44 0.84 0.42 -0.55 7.97 9.12 2gbzA1 TRP 13 HA 0.08 0.24 1.01 -0.75 4.62 5.19 2gbzA1 TRP 13 HB2 0.04 -0.02 0.11 -0.04 3.23 3.32 2gbzA1 TRP 13 HB3 0.04 -0.04 -0.01 -0.04 3.23 3.18 2gbzA1 TRP 13 HD1 0.03 0.15 -0.19 -0.04 7.22 7.17 2gbzA1 TRP 13 HE1 0.02 0.04 -0.16 -0.04 10.20 10.06 2gbzA1 TRP 13 HE3 0.02 -0.00 -0.19 -0.04 7.59 7.37 2gbzA1 TRP 13 HZ2 0.01 0.07 -0.09 -0.04 7.44 7.39 2gbzA1 TRP 13 HZ3 0.01 -0.10 -0.17 -0.04 7.13 6.84 2gbzA1 TRP 13 HH2 0.01 0.00 -0.08 -0.04 7.19 7.08 2gbzA1 ILE 14 H 0.16 0.61 0.41 -0.55 8.25 8.88 2gbzA1 ILE 14 HA 0.17 0.26 1.01 -0.75 4.18 4.86 2gbzA1 ILE 14 HB 0.24 0.05 -0.20 -0.04 1.89 1.94 2gbzA1 ILE 14 HG12 0.08 -0.08 -0.16 -0.04 1.49 1.28 2gbzA1 ILE 14 HG13 0.13 0.17 0.14 -0.04 1.21 1.61 2gbzA1 ILE 14 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.72 2gbzA1 ILE 14 HD13 0.15 -0.01 -0.12 -0.04 0.88 0.86 2gbzA1 ASP 15 H 0.09 0.56 0.36 -0.55 8.40 8.85 2gbzA1 ASP 15 HA 0.06 0.12 0.64 -0.75 4.63 4.69 2gbzA1 ASP 15 HB2 0.10 0.01 -0.10 -0.04 2.71 2.68 2gbzA1 ASP 15 HB3 0.06 -0.00 0.03 -0.04 2.70 2.75 2gbzA1 LEU 16 H 0.01 0.24 0.20 -0.55 8.37 8.27 2gbzA1 LEU 16 HA 0.01 0.30 1.07 -0.75 4.35 4.96 2gbzA1 LEU 16 HB2 -0.08 -0.05 -0.08 -0.04 1.64 1.39 2gbzA1 LEU 16 HB3 -0.04 0.10 0.14 -0.04 1.64 1.80 2gbzA1 LEU 16 HG 0.02 -0.10 -0.23 -0.04 1.64 1.28 2gbzA1 LEU 16 HD13 0.03 0.00 -0.06 -0.04 0.93 0.86 2gbzA1 LEU 16 HD23 0.06 0.04 -0.09 -0.04 0.89 0.86 2gbzA1 GLU 17 H -0.04 0.48 0.37 -0.55 8.60 8.86 2gbzA1 GLU 17 HA 0.00 0.18 0.84 -0.75 4.29 4.56 2gbzA1 GLU 17 HB2 -0.08 -0.10 0.09 -0.04 2.09 1.97 2gbzA1 GLU 17 HB3 -0.06 0.08 0.00 -0.04 1.99 1.98 2gbzA1 GLU 17 HG2 0.03 -0.09 -0.21 -0.04 2.34 2.03 2gbzA1 GLU 17 HG3 0.05 -0.02 -0.09 -0.04 2.34 2.24 2gbzA1 MET 18 H -0.04 0.23 0.16 -0.55 8.47 8.28 2gbzA1 MET 18 HA -0.19 0.26 1.13 -0.75 4.52 4.97 2gbzA1 MET 18 HB2 -0.25 0.11 0.00 -0.04 2.15 1.98 2gbzA1 MET 18 HB3 -0.33 -0.11 0.03 -0.04 2.03 1.58 2gbzA1 MET 18 HG2 -1.93 0.04 -0.23 -0.04 2.63 0.47 2gbzA1 MET 18 HG3 -0.55 0.03 -0.36 -0.04 2.56 1.65 2gbzA1 MET 18 HE3 -0.22 0.01 -0.08 -0.04 2.10 1.77 2gbzA1 THR 19 H -0.08 0.40 0.28 -0.55 8.28 8.33 2gbzA1 THR 19 HA -0.06 0.11 0.51 -0.75 4.39 4.19 2gbzA1 THR 19 HB -0.05 0.09 0.05 -0.04 4.32 4.37 2gbzA1 THR 19 HG23 -0.21 0.05 -0.03 -0.04 1.22 0.98 2gbzA1 GLY 20 H 0.04 0.14 -0.11 -0.55 8.43 7.96 2gbzA1 GLY 20 HA2 0.10 0.13 0.45 -0.51 4.01 4.19 2gbzA1 GLY 20 HA3 0.09 0.00 0.33 -0.51 4.01 3.93 2gbzA1 LEU 21 H 0.16 0.14 0.14 -0.55 8.37 8.26 2gbzA1 LEU 21 HA 0.23 0.26 0.80 -0.75 4.35 4.89 2gbzA1 LEU 21 HB2 0.14 0.01 0.06 -0.04 1.64 1.81 2gbzA1 LEU 21 HB3 0.14 0.04 0.10 -0.04 1.64 1.87 2gbzA1 LEU 21 HG 0.20 -0.08 -0.09 -0.04 1.64 1.64 2gbzA1 LEU 21 HD13 0.13 0.02 0.00 -0.04 0.93 1.03 2gbzA1 LEU 21 HD23 0.12 0.03 -0.08 -0.04 0.89 0.93 2gbzA1 ASP 22 H 0.16 0.03 -0.01 -0.55 8.40 8.03 2gbzA1 ASP 22 HA 0.05 0.15 0.61 -0.75 4.63 4.69 2gbzA1 ASP 22 HB2 0.06 0.10 0.12 -0.04 2.71 2.95 2gbzA1 ASP 22 HB3 0.07 -0.06 0.22 -0.04 2.70 2.88 2gbzA1 THR 23 H -0.08 0.26 0.22 -0.55 8.28 8.14 2gbzA1 THR 23 HA -1.30 0.09 0.18 -0.75 4.39 2.61 2gbzA1 THR 23 HB -0.40 0.06 -0.01 -0.04 4.32 3.93 2gbzA1 THR 23 HG23 -0.06 0.02 0.06 -0.04 1.22 1.20 2gbzA1 ASP 24 H -0.11 -0.16 -0.60 -0.55 8.40 6.97 2gbzA1 ASP 24 HA -0.12 0.27 0.84 -0.75 4.63 4.87 2gbzA1 ASP 24 HB2 -0.04 -0.10 0.01 -0.04 2.71 2.54 2gbzA1 ASP 24 HB3 -0.04 0.06 -0.03 -0.04 2.70 2.65 2gbzA1 ARG 25 H -0.03 -0.10 -0.03 -0.55 8.46 7.75 2gbzA1 ARG 25 HA 0.00 0.28 0.94 -0.75 4.34 4.81 2gbzA1 ARG 25 HB2 0.03 -0.08 0.01 -0.04 1.90 1.82 2gbzA1 ARG 25 HB3 0.02 0.04 0.02 -0.04 1.80 1.84 2gbzA1 ARG 25 HG2 -0.00 -0.17 -0.05 -0.04 1.67 1.41 2gbzA1 ARG 25 HG3 0.01 0.00 -0.01 -0.04 1.67 1.63 2gbzA1 ARG 25 HD2 0.01 0.02 -0.05 -0.04 3.22 3.15 2gbzA1 ARG 25 HD3 -0.00 0.11 -0.12 -0.04 3.22 3.17 2gbzA1 ASP 26 H 0.09 0.30 0.13 -0.55 8.40 8.37 2gbzA1 ASP 26 HA 0.11 0.09 0.42 -0.75 4.63 4.50 2gbzA1 ASP 26 HB2 0.42 0.20 -0.16 -0.04 2.71 3.12 2gbzA1 ASP 26 HB3 0.23 -0.16 -0.01 -0.04 2.70 2.72 2gbzA1 SER 27 H 0.10 -0.02 0.18 -0.55 8.46 8.17 2gbzA1 SER 27 HA 0.24 0.30 0.98 -0.75 4.49 5.25 2gbzA1 SER 27 HB2 0.19 0.10 -0.12 -0.04 3.95 4.08 2gbzA1 SER 27 HB3 0.11 -0.06 -0.03 -0.04 3.93 3.90 2gbzA1 ILE 28 H 0.23 0.20 0.12 -0.55 8.25 8.25 2gbzA1 ILE 28 HA -0.07 0.13 0.66 -0.75 4.18 4.14 2gbzA1 ILE 28 HB 0.31 -0.00 0.10 -0.04 1.89 2.26 2gbzA1 ILE 28 HG12 -0.02 0.00 -0.07 -0.04 1.49 1.36 2gbzA1 ILE 28 HG13 0.20 0.00 -0.03 -0.04 1.21 1.35 2gbzA1 ILE 28 HG23 0.08 0.00 -0.18 -0.04 0.93 0.79 2gbzA1 ILE 28 HD13 0.14 -0.01 -0.19 -0.04 0.88 0.78 2gbzA1 ILE 29 H -0.11 0.59 0.37 -0.55 8.25 8.54 2gbzA1 ILE 29 HA -0.05 0.29 0.97 -0.75 4.18 4.63 2gbzA1 ILE 29 HB -0.25 -0.02 0.02 -0.04 1.89 1.59 2gbzA1 ILE 29 HG12 -0.24 -0.00 -0.35 -0.04 1.49 0.87 2gbzA1 ILE 29 HG13 -0.22 -0.04 -0.22 -0.04 1.21 0.69 2gbzA1 ILE 29 HG23 -0.70 0.03 -0.20 -0.04 0.93 0.02 2gbzA1 ILE 29 HD13 -0.55 -0.00 -0.23 -0.04 0.88 0.06 2gbzA1 GLU 30 H -0.05 0.27 0.29 -0.55 8.60 8.56 2gbzA1 GLU 30 HA -0.02 0.42 0.86 -0.75 4.29 4.79 2gbzA1 GLU 30 HB2 -0.05 0.06 -0.12 -0.04 2.09 1.94 2gbzA1 GLU 30 HB3 -0.03 -0.13 0.02 -0.04 1.99 1.81 2gbzA1 GLU 30 HG2 0.00 0.02 -0.17 -0.04 2.34 2.15 2gbzA1 GLU 30 HG3 -0.01 0.17 -0.08 -0.04 2.34 2.38 2gbzA1 ILE 31 H 0.00 0.59 0.34 -0.55 8.25 8.63 2gbzA1 ILE 31 HA 0.03 0.26 0.97 -0.75 4.18 4.68 2gbzA1 ILE 31 HB 0.05 0.00 -0.11 -0.04 1.89 1.79 2gbzA1 ILE 31 HG12 0.05 0.05 -0.23 -0.04 1.49 1.32 2gbzA1 ILE 31 HG13 0.07 0.03 0.06 -0.04 1.21 1.33 2gbzA1 ILE 31 HG23 0.03 0.00 -0.08 -0.04 0.93 0.84 2gbzA1 ILE 31 HD13 0.09 0.00 -0.13 -0.04 0.88 0.81 2gbzA1 ALA 32 H 0.04 0.49 0.34 -0.55 8.40 8.74 2gbzA1 ALA 32 HA -0.02 0.34 0.69 -0.75 4.34 4.59 2gbzA1 ALA 32 HB3 0.01 -0.01 -0.20 -0.04 1.41 1.16 2gbzA1 THR 33 H -0.05 0.30 0.13 -0.55 8.28 8.11 2gbzA1 THR 33 HA 0.14 0.32 1.08 -0.75 4.39 5.18 2gbzA1 THR 33 HB 0.23 0.09 0.07 -0.04 4.32 4.67 2gbzA1 THR 33 HG23 0.16 -0.02 -0.17 -0.04 1.22 1.15 2gbzA1 ILE 34 H 0.23 0.68 0.37 -0.55 8.25 8.98 2gbzA1 ILE 34 HA 0.06 0.14 0.95 -0.75 4.18 4.59 2gbzA1 ILE 34 HB 0.10 -0.07 -0.02 -0.04 1.89 1.86 2gbzA1 ILE 34 HG12 -0.03 0.03 0.10 -0.04 1.49 1.55 2gbzA1 ILE 34 HG13 0.02 -0.09 -0.54 -0.04 1.21 0.55 2gbzA1 ILE 34 HG23 -0.05 0.02 -0.22 -0.04 0.93 0.63 2gbzA1 ILE 34 HD13 -0.06 -0.01 -0.15 -0.04 0.88 0.62 2gbzA1 VAL 35 H -0.00 0.64 0.35 -0.55 8.24 8.68 2gbzA1 VAL 35 HA 0.13 0.35 1.20 -0.75 4.13 5.06 2gbzA1 VAL 35 HB -0.54 -0.05 0.14 -0.04 2.12 1.63 2gbzA1 VAL 35 HG13 -0.07 0.02 -0.15 -0.04 0.97 0.73 2gbzA1 VAL 35 HG23 -0.08 -0.01 -0.12 -0.04 0.95 0.70 2gbzA1 THR 36 H 0.20 0.59 0.35 -0.55 8.28 8.88 2gbzA1 THR 36 HA -0.03 0.13 1.06 -0.75 4.39 4.79 2gbzA1 THR 36 HB 0.01 -0.05 -0.24 -0.04 4.32 4.00 2gbzA1 THR 36 HG23 -0.16 -0.02 -0.32 -0.04 1.22 0.68 2gbzA1 ASP 37 H 0.03 0.35 0.24 -0.55 8.40 8.47 2gbzA1 ASP 37 HA 0.07 0.29 0.82 -0.75 4.63 5.05 2gbzA1 ASP 37 HB2 0.05 0.02 0.27 -0.04 2.71 3.01 2gbzA1 ASP 37 HB3 0.05 0.09 0.14 -0.04 2.70 2.94 2gbzA1 ALA 38 H 0.06 0.37 0.28 -0.55 8.40 8.56 2gbzA1 ALA 38 HA 0.08 0.07 0.34 -0.75 4.34 4.08 2gbzA1 ALA 38 HB3 0.04 0.00 0.10 -0.04 1.41 1.51 2gbzA1 GLN 39 H 0.05 0.01 -0.31 -0.55 8.47 7.68 2gbzA1 GLN 39 HA 0.04 0.26 0.68 -0.75 4.36 4.58 2gbzA1 GLN 39 HB2 0.02 -0.07 0.03 -0.04 2.15 2.09 2gbzA1 GLN 39 HB3 0.02 0.06 0.14 -0.04 2.02 2.19 2gbzA1 GLN 39 HG2 0.03 -0.07 -0.04 -0.04 2.40 2.28 2gbzA1 GLN 39 HG3 0.02 0.02 0.01 -0.04 2.39 2.39 2gbzA1 GLN 39 HE21 0.02 0.05 -0.06 -0.04 6.97 6.94 2gbzA1 GLN 39 HE22 0.02 -0.06 -0.11 -0.04 7.69 7.50 2gbzA1 LEU 40 H 0.08 0.39 -0.53 -0.55 8.37 7.75 2gbzA1 LEU 40 HA 0.05 0.06 0.18 -0.75 4.35 3.88 2gbzA1 LEU 40 HB2 -0.01 0.25 0.05 -0.04 1.64 1.89 2gbzA1 LEU 40 HB3 -0.09 -0.07 0.13 -0.04 1.64 1.57 2gbzA1 LEU 40 HG 0.08 0.05 -0.43 -0.04 1.64 1.29 2gbzA1 LEU 40 HD13 0.02 0.01 -0.11 -0.04 0.93 0.81 2gbzA1 LEU 40 HD23 0.24 -0.00 -0.08 -0.04 0.89 1.00 2gbzA1 ASN 41 H 0.01 -0.04 -0.24 -0.55 8.53 7.71 2gbzA1 ASN 41 HA -0.04 0.15 0.66 -0.75 4.76 4.78 2gbzA1 ASN 41 HB2 0.00 -0.11 0.04 -0.04 2.88 2.77 2gbzA1 ASN 41 HB3 -0.01 0.11 -0.02 -0.04 2.79 2.82 2gbzA1 ASN 41 HD21 0.01 0.06 -0.04 -0.04 7.03 7.01 2gbzA1 ASN 41 HD22 0.01 -0.09 -0.03 -0.04 7.74 7.60 2gbzA1 VAL 42 H -0.07 0.15 0.13 -0.55 8.24 7.91 2gbzA1 VAL 42 HA -0.09 0.07 0.52 -0.75 4.13 3.87 2gbzA1 VAL 42 HB -0.07 0.00 0.09 -0.04 2.12 2.11 2gbzA1 VAL 42 HG13 -0.09 -0.00 -0.18 -0.04 0.97 0.65 2gbzA1 VAL 42 HG23 -0.12 0.01 0.00 -0.04 0.95 0.80 2gbzA1 LEU 43 H -0.16 0.68 0.52 -0.55 8.37 8.86 2gbzA1 LEU 43 HA -0.10 0.14 0.83 -0.75 4.35 4.47 2gbzA1 LEU 43 HB2 -0.46 0.07 -0.01 -0.04 1.64 1.20 2gbzA1 LEU 43 HB3 -0.32 0.00 0.02 -0.04 1.64 1.30 2gbzA1 LEU 43 HG -0.04 -0.04 -0.11 -0.04 1.64 1.40 2gbzA1 LEU 43 HD13 0.10 0.01 -0.15 -0.04 0.93 0.84 2gbzA1 LEU 43 HD23 0.05 0.00 -0.08 -0.04 0.89 0.82 2gbzA1 ALA 44 H -0.29 0.31 0.27 -0.55 8.40 8.14 2gbzA1 ALA 44 HA -0.12 0.05 0.46 -0.75 4.34 3.98 2gbzA1 ALA 44 HB3 -0.61 0.07 -0.08 -0.04 1.41 0.75 2gbzA1 GLU 45 H -0.02 0.21 0.16 -0.55 8.60 8.40 2gbzA1 GLU 45 HA -0.08 0.09 1.02 -0.75 4.29 4.57 2gbzA1 GLU 45 HB2 -0.07 0.01 0.15 -0.04 2.09 2.13 2gbzA1 GLU 45 HB3 -0.09 0.03 0.10 -0.04 1.99 1.99 2gbzA1 GLU 45 HG2 -0.06 0.01 -0.08 -0.04 2.34 2.16 2gbzA1 GLU 45 HG3 -0.05 -0.04 -0.05 -0.04 2.34 2.16 2gbzA1 GLY 46 H -0.32 0.65 0.29 -0.55 8.43 8.49 2gbzA1 GLY 46 HA2 -2.18 0.13 0.51 -0.51 4.01 1.96 2gbzA1 GLY 46 HA3 -1.15 -0.02 0.32 -0.51 4.01 2.65 2gbzA1 PRO 47 HA -0.13 0.07 0.52 -0.51 4.44 4.39 2gbzA1 PRO 47 HB2 -0.05 -0.00 -0.09 -0.04 2.28 2.09 2gbzA1 PRO 47 HB3 -0.07 0.06 0.06 -0.04 2.02 2.03 2gbzA1 PRO 47 HG2 -0.06 -0.03 0.01 -0.04 2.03 1.91 2gbzA1 PRO 47 HG3 -0.02 0.07 -0.15 -0.04 2.03 1.90 2gbzA1 PRO 47 HD2 -0.43 0.06 0.20 -0.04 3.68 3.47 2gbzA1 PRO 47 HD3 -0.31 0.18 0.14 -0.04 3.65 3.62 2gbzA1 GLU 48 H -0.06 0.19 0.18 -0.55 8.60 8.36 2gbzA1 GLU 48 HA -0.04 0.30 1.05 -0.75 4.29 4.85 2gbzA1 GLU 48 HB2 -0.05 0.04 0.10 -0.04 2.09 2.15 2gbzA1 GLU 48 HB3 -0.03 0.00 0.23 -0.04 1.99 2.16 2gbzA1 GLU 48 HG2 -0.01 0.04 -0.14 -0.04 2.34 2.19 2gbzA1 GLU 48 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.27 2gbzA1 LEU 49 H -0.01 0.48 0.21 -0.55 8.37 8.50 2gbzA1 LEU 49 HA -0.02 0.22 1.17 -0.75 4.35 4.97 2gbzA1 LEU 49 HB2 -0.01 -0.05 -0.01 -0.04 1.64 1.53 2gbzA1 LEU 49 HB3 -0.02 0.10 -0.06 -0.04 1.64 1.62 2gbzA1 LEU 49 HG -0.01 -0.02 -0.09 -0.04 1.64 1.48 2gbzA1 LEU 49 HD13 -0.02 0.05 -0.19 -0.04 0.93 0.73 2gbzA1 LEU 49 HD23 -0.02 -0.03 -0.34 -0.04 0.89 0.46 2gbzA1 ALA 50 H -0.02 0.19 0.21 -0.55 8.40 8.23 2gbzA1 ALA 50 HA -0.03 0.20 0.90 -0.75 4.34 4.66 2gbzA1 ALA 50 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.32 2gbzA1 ILE 51 H -0.02 0.76 0.23 -0.55 8.25 8.67 2gbzA1 ILE 51 HA -0.08 0.17 0.97 -0.75 4.18 4.48 2gbzA1 ILE 51 HB -0.00 0.05 0.04 -0.04 1.89 1.94 2gbzA1 ILE 51 HG12 -0.10 0.00 -0.42 -0.04 1.49 0.93 2gbzA1 ILE 51 HG13 -0.04 -0.05 -0.65 -0.04 1.21 0.43 2gbzA1 ILE 51 HG23 -0.62 0.02 -0.20 -0.04 0.93 0.09 2gbzA1 ILE 51 HD13 -0.02 -0.03 -0.29 -0.04 0.88 0.49 2gbzA1 ALA 52 H -0.11 0.41 0.18 -0.55 8.40 8.33 2gbzA1 ALA 52 HA -0.06 0.29 0.44 -0.75 4.34 4.26 2gbzA1 ALA 52 HB3 -0.11 -0.02 -0.07 -0.04 1.41 1.17 2gbzA1 HIS 53 H -0.02 0.41 0.21 -0.55 8.41 8.47 2gbzA1 HIS 53 HA -0.08 0.09 0.73 -0.75 4.63 4.62 2gbzA1 HIS 53 HB2 -0.17 -0.01 -0.02 -0.04 3.26 3.02 2gbzA1 HIS 53 HB3 -0.12 -0.09 0.03 -0.04 3.20 2.97 2gbzA1 HIS 53 HD2 -0.01 -0.07 -0.01 -0.04 6.97 6.83 2gbzA1 HIS 53 HE1 -0.15 0.14 -0.01 -0.04 7.75 7.69 2gbzA1 SER 54 H -0.01 0.11 0.15 -0.55 8.46 8.16 2gbzA1 SER 54 HA -0.05 0.23 0.60 -0.75 4.49 4.51 2gbzA1 SER 54 HB2 -0.03 -0.02 0.15 -0.04 3.95 4.00 2gbzA1 SER 54 HB3 -0.03 0.13 0.12 -0.04 3.93 4.11 2gbzA1 LEU 55 H -0.05 0.24 0.21 -0.55 8.37 8.22 2gbzA1 LEU 55 HA -0.21 0.11 0.41 -0.75 4.35 3.90 2gbzA1 LEU 55 HB2 -0.01 0.08 0.18 -0.04 1.64 1.85 2gbzA1 LEU 55 HB3 0.00 -0.01 0.12 -0.04 1.64 1.71 2gbzA1 LEU 55 HG 0.09 0.05 0.03 -0.04 1.64 1.77 2gbzA1 LEU 55 HD13 0.10 -0.01 -0.13 -0.04 0.93 0.85 2gbzA1 LEU 55 HD23 0.20 0.00 0.06 -0.04 0.89 1.11 2gbzA1 GLU 56 H -0.03 0.06 -0.23 -0.55 8.60 7.86 2gbzA1 GLU 56 HA -0.00 0.11 0.34 -0.75 4.29 3.99 2gbzA1 GLU 56 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 2gbzA1 GLU 56 HB3 -0.01 0.02 -0.05 -0.04 1.99 1.90 2gbzA1 GLU 56 HG2 0.00 0.03 0.04 -0.04 2.34 2.38 2gbzA1 GLU 56 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 2gbzA1 THR 57 H -0.06 0.17 -0.33 -0.55 8.28 7.51 2gbzA1 THR 57 HA -0.03 0.10 0.43 -0.75 4.39 4.14 2gbzA1 THR 57 HB -0.04 0.15 0.09 -0.04 4.32 4.48 2gbzA1 THR 57 HG23 0.00 0.00 -0.09 -0.04 1.22 1.10 2gbzA1 LEU 58 H -0.24 0.33 -0.19 -0.55 8.37 7.73 2gbzA1 LEU 58 HA -0.31 0.02 0.40 -0.75 4.35 3.71 2gbzA1 LEU 58 HB2 -0.92 0.11 0.13 -0.04 1.64 0.93 2gbzA1 LEU 58 HB3 -1.84 -0.04 -0.01 -0.04 1.64 -0.29 2gbzA1 LEU 58 HG -0.47 0.11 -0.10 -0.04 1.64 1.15 2gbzA1 LEU 58 HD13 -1.23 -0.02 -0.02 -0.04 0.93 -0.39 2gbzA1 LEU 58 HD23 -0.47 -0.02 -0.08 -0.04 0.89 0.28 2gbzA1 GLU 59 H -0.06 0.47 -0.08 -0.55 8.60 8.39 2gbzA1 GLU 59 HA 0.30 0.05 0.49 -0.75 4.29 4.37 2gbzA1 GLU 59 HB2 0.07 0.05 0.08 -0.04 2.09 2.25 2gbzA1 GLU 59 HB3 0.11 -0.01 0.08 -0.04 1.99 2.13 2gbzA1 GLU 59 HG2 0.35 -0.02 0.04 -0.04 2.34 2.67 2gbzA1 GLU 59 HG3 0.35 0.01 0.05 -0.04 2.34 2.71 2gbzA1 ALA 60 H -0.02 0.20 -0.66 -0.55 8.40 7.37 2gbzA1 ALA 60 HA -0.00 0.06 0.56 -0.75 4.34 4.20 2gbzA1 ALA 60 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 2gbzA1 MET 61 H -0.01 0.30 -0.42 -0.55 8.47 7.79 2gbzA1 MET 61 HA -0.06 -0.01 0.49 -0.75 4.52 4.18 2gbzA1 MET 61 HB2 0.02 0.11 0.08 -0.04 2.15 2.32 2gbzA1 MET 61 HB3 -0.06 -0.23 0.16 -0.04 2.03 1.86 2gbzA1 MET 61 HG2 -0.04 -0.04 0.13 -0.04 2.63 2.64 2gbzA1 MET 61 HG3 -0.06 0.16 0.20 -0.04 2.56 2.81 2gbzA1 MET 61 HE3 0.13 -0.04 -0.02 -0.04 2.10 2.12 2gbzA1 ASP 62 H -0.27 0.03 0.17 -0.55 8.40 7.79 2gbzA1 ASP 62 HA -0.37 0.19 0.40 -0.75 4.63 4.10 2gbzA1 ASP 62 HB2 -1.32 -0.13 0.19 -0.04 2.71 1.41 2gbzA1 ASP 62 HB3 -2.01 -0.21 0.30 -0.04 2.70 0.74 2gbzA1 GLU 63 H -1.26 0.00 0.20 -0.55 8.60 7.00 2gbzA1 GLU 63 HA -0.19 0.35 0.95 -0.75 4.29 4.64 2gbzA1 GLU 63 HB2 -0.03 -0.08 0.17 -0.04 2.09 2.12 2gbzA1 GLU 63 HB3 -0.02 0.05 0.03 -0.04 1.99 2.01 2gbzA1 GLU 63 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 2gbzA1 GLU 63 HG3 -0.07 0.11 -0.02 -0.04 2.34 2.31 2gbzA1 TRP 64 H -0.25 0.10 0.18 -0.55 7.97 7.45 2gbzA1 TRP 64 HA -0.04 0.13 0.41 -0.75 4.62 4.37 2gbzA1 TRP 64 HB2 -0.04 0.08 0.04 -0.04 3.23 3.27 2gbzA1 TRP 64 HB3 -0.02 0.08 0.14 -0.04 3.23 3.39 2gbzA1 TRP 64 HD1 -0.03 0.08 -0.10 -0.04 7.22 7.12 2gbzA1 TRP 64 HE1 0.01 0.04 0.02 -0.04 10.20 10.23 2gbzA1 TRP 64 HE3 -0.00 0.05 0.13 -0.04 7.59 7.73 2gbzA1 TRP 64 HZ2 0.02 0.03 0.07 -0.04 7.44 7.51 2gbzA1 TRP 64 HZ3 0.01 0.09 0.07 -0.04 7.13 7.26 2gbzA1 TRP 64 HH2 0.01 0.08 0.06 -0.04 7.19 7.30 2gbzA1 ASN 65 H -0.94 -0.01 -0.26 -0.55 8.53 6.76 2gbzA1 ASN 65 HA -0.15 0.07 0.32 -0.75 4.76 4.25 2gbzA1 ASN 65 HB2 -0.34 -0.12 -0.04 -0.04 2.88 2.34 2gbzA1 ASN 65 HB3 -0.00 0.14 -0.07 -0.04 2.79 2.83 2gbzA1 ASN 65 HD21 0.19 -0.02 -0.08 -0.04 7.03 7.08 2gbzA1 ASN 65 HD22 0.08 0.02 -0.00 -0.04 7.74 7.80 2gbzA1 ARG 66 H -0.13 0.15 -0.47 -0.55 8.46 7.45 2gbzA1 ARG 66 HA 0.32 0.01 0.31 -0.75 4.34 4.23 2gbzA1 ARG 66 HB2 -0.04 0.07 0.12 -0.04 1.90 2.01 2gbzA1 ARG 66 HB3 0.02 -0.04 -0.01 -0.04 1.80 1.73 2gbzA1 ARG 66 HG2 0.30 0.01 0.01 -0.04 1.67 1.95 2gbzA1 ARG 66 HG3 -0.03 0.09 -0.15 -0.04 1.67 1.54 2gbzA1 ARG 66 HD2 0.16 -0.16 0.04 -0.04 3.22 3.23 2gbzA1 ARG 66 HD3 0.09 0.19 0.06 -0.04 3.22 3.52 2gbzA1 ASN 67 H -0.05 0.59 -0.14 -0.55 8.53 8.37 2gbzA1 ASN 67 HA -0.10 0.03 0.40 -0.75 4.76 4.33 2gbzA1 ASN 67 HB2 0.00 0.04 0.14 -0.04 2.88 3.02 2gbzA1 ASN 67 HB3 -0.04 -0.01 0.01 -0.04 2.79 2.70 2gbzA1 ASN 67 HD21 -0.03 -0.05 -0.02 -0.04 7.03 6.89 2gbzA1 ASN 67 HD22 -0.03 0.62 0.02 -0.04 7.74 8.30 2gbzA1 GLN 68 H -0.06 0.71 -0.05 -0.55 8.47 8.51 2gbzA1 GLN 68 HA -0.09 0.04 0.42 -0.75 4.36 3.97 2gbzA1 GLN 68 HB2 -0.05 0.03 0.12 -0.04 2.15 2.21 2gbzA1 GLN 68 HB3 -0.31 0.06 0.18 -0.04 2.02 1.90 2gbzA1 GLN 68 HG2 -0.06 -0.01 -0.02 -0.04 2.40 2.26 2gbzA1 GLN 68 HG3 -0.11 -0.05 -0.20 -0.04 2.39 1.99 2gbzA1 GLN 68 HE21 0.02 0.07 0.00 -0.04 6.97 7.01 2gbzA1 GLN 68 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.64 2gbzA1 HIS 69 H -0.18 0.69 -0.03 -0.55 8.41 8.34 2gbzA1 HIS 69 HA 0.07 -0.03 0.42 -0.75 4.63 4.33 2gbzA1 HIS 69 HB2 0.27 0.17 0.03 -0.04 3.26 3.69 2gbzA1 HIS 69 HB3 0.17 -0.17 -0.02 -0.04 3.20 3.14 2gbzA1 HIS 69 HD2 0.05 -0.00 -0.15 -0.04 6.97 6.82 2gbzA1 HIS 69 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.67 2gbzA1 ARG 70 H 0.06 0.54 -0.31 -0.55 8.46 8.20 2gbzA1 ARG 70 HA -0.02 -0.08 0.49 -0.75 4.34 3.99 2gbzA1 ARG 70 HB2 -0.15 0.16 0.25 -0.04 1.90 2.11 2gbzA1 ARG 70 HB3 -0.22 -0.02 -0.01 -0.04 1.80 1.51 2gbzA1 ARG 70 HG2 -0.64 -0.08 0.03 -0.04 1.67 0.95 2gbzA1 ARG 70 HG3 -0.50 0.01 -0.06 -0.04 1.67 1.07 2gbzA1 ARG 70 HD2 -0.49 0.02 -0.02 -0.04 3.22 2.69 2gbzA1 ARG 70 HD3 -0.80 -0.07 0.01 -0.04 3.22 2.32 2gbzA1 ARG 71 H -0.08 0.66 0.03 -0.55 8.46 8.52 2gbzA1 ARG 71 HA -0.08 0.04 0.38 -0.75 4.34 3.93 2gbzA1 ARG 71 HB2 -0.11 0.12 0.17 -0.04 1.90 2.04 2gbzA1 ARG 71 HB3 -0.21 0.04 0.07 -0.04 1.80 1.65 2gbzA1 ARG 71 HG2 -0.13 -0.01 0.01 -0.04 1.67 1.50 2gbzA1 ARG 71 HG3 -0.08 -0.03 0.06 -0.04 1.67 1.58 2gbzA1 ARG 71 HD2 -0.08 -0.01 -0.01 -0.04 3.22 3.08 2gbzA1 ARG 71 HD3 -0.11 0.01 -0.02 -0.04 3.22 3.06 2gbzA1 SER 72 H -0.08 0.42 -0.21 -0.55 8.46 8.04 2gbzA1 SER 72 HA -0.08 0.11 0.52 -0.75 4.49 4.28 2gbzA1 SER 72 HB2 0.21 -0.16 0.01 -0.04 3.95 3.97 2gbzA1 SER 72 HB3 -0.06 0.11 0.05 -0.04 3.93 3.99 2gbzA1 GLY 73 H 0.06 0.35 -0.37 -0.55 8.43 7.93 2gbzA1 GLY 73 HA2 0.08 0.08 0.34 -0.51 4.01 3.99 2gbzA1 GLY 73 HA3 0.07 0.18 0.68 -0.51 4.01 4.44 2gbzA1 LEU 74 H 0.13 0.17 -0.13 -0.55 8.37 8.00 2gbzA1 LEU 74 HA 0.06 0.06 0.38 -0.75 4.35 4.09 2gbzA1 LEU 74 HB2 0.10 -0.01 0.01 -0.04 1.64 1.69 2gbzA1 LEU 74 HB3 0.12 0.02 0.07 -0.04 1.64 1.81 2gbzA1 LEU 74 HG -0.12 0.02 -0.20 -0.04 1.64 1.30 2gbzA1 LEU 74 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.85 2gbzA1 LEU 74 HD23 -0.20 -0.01 -0.12 -0.04 0.89 0.52 2gbzA1 TRP 75 H 0.31 0.52 -0.16 -0.55 7.97 8.10 2gbzA1 TRP 75 HA -0.03 0.04 0.30 -0.75 4.62 4.19 2gbzA1 TRP 75 HB2 0.04 -0.02 -0.23 -0.04 3.23 2.97 2gbzA1 TRP 75 HB3 0.01 0.04 -0.03 -0.04 3.23 3.21 2gbzA1 TRP 75 HD1 -0.00 0.01 -0.45 -0.04 7.22 6.74 2gbzA1 TRP 75 HE1 -0.01 0.00 -0.05 -0.04 10.20 10.11 2gbzA1 TRP 75 HE3 0.03 -0.02 -0.05 -0.04 7.59 7.51 2gbzA1 TRP 75 HZ2 -0.01 0.00 -0.03 -0.04 7.44 7.36 2gbzA1 TRP 75 HZ3 -0.02 0.07 -0.09 -0.04 7.13 7.05 2gbzA1 TRP 75 HH2 -0.02 0.04 -0.20 -0.04 7.19 6.97 2gbzA1 GLN 76 H 0.25 0.22 -0.33 -0.55 8.47 8.06 2gbzA1 GLN 76 HA 0.22 0.07 0.50 -0.75 4.36 4.40 2gbzA1 GLN 76 HB2 0.16 -0.01 0.08 -0.04 2.15 2.33 2gbzA1 GLN 76 HB3 0.10 0.14 0.08 -0.04 2.02 2.30 2gbzA1 GLN 76 HG2 0.07 0.02 0.01 -0.04 2.40 2.46 2gbzA1 GLN 76 HG3 0.07 0.00 -0.09 -0.04 2.39 2.33 2gbzA1 GLN 76 HE21 0.14 0.00 0.00 -0.04 6.97 7.08 2gbzA1 GLN 76 HE22 0.14 0.01 -0.00 -0.04 7.69 7.80 2gbzA1 ARG 77 H 0.07 0.33 -0.16 -0.55 8.46 8.15 2gbzA1 ARG 77 HA 0.02 0.06 0.42 -0.75 4.34 4.08 2gbzA1 ARG 77 HB2 0.01 0.07 0.12 -0.04 1.90 2.06 2gbzA1 ARG 77 HB3 0.01 -0.06 0.06 -0.04 1.80 1.77 2gbzA1 ARG 77 HG2 0.04 0.02 0.05 -0.04 1.67 1.73 2gbzA1 ARG 77 HG3 0.04 -0.02 -0.06 -0.04 1.67 1.59 2gbzA1 ARG 77 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 2gbzA1 ARG 77 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 2gbzA1 VAL 78 H -0.03 0.48 -0.25 -0.55 8.24 7.89 2gbzA1 VAL 78 HA -0.05 0.02 0.26 -0.75 4.13 3.61 2gbzA1 VAL 78 HB -0.21 0.09 0.10 -0.04 2.12 2.06 2gbzA1 VAL 78 HG13 -0.11 0.08 -0.12 -0.04 0.97 0.77 2gbzA1 VAL 78 HG23 -0.14 0.02 -0.01 -0.04 0.95 0.78 2gbzA1 LEU 79 H -0.09 0.32 -0.11 -0.55 8.37 7.95 2gbzA1 LEU 79 HA -0.07 0.10 0.50 -0.75 4.35 4.13 2gbzA1 LEU 79 HB2 -0.01 0.08 0.20 -0.04 1.64 1.87 2gbzA1 LEU 79 HB3 0.00 0.01 -0.01 -0.04 1.64 1.60 2gbzA1 LEU 79 HG -0.02 -0.06 0.07 -0.04 1.64 1.59 2gbzA1 LEU 79 HD13 -0.21 -0.00 -0.04 -0.04 0.93 0.64 2gbzA1 LEU 79 HD23 0.01 0.02 0.02 -0.04 0.89 0.89 2gbzA1 ASP 80 H -0.00 0.39 -0.26 -0.55 8.40 7.98 2gbzA1 ASP 80 HA -0.00 0.07 0.53 -0.75 4.63 4.48 2gbzA1 ASP 80 HB2 0.01 0.05 0.10 -0.04 2.71 2.83 2gbzA1 ASP 80 HB3 0.01 -0.07 0.07 -0.04 2.70 2.66 2gbzA1 SER 81 H -0.03 0.23 -0.47 -0.55 8.46 7.64 2gbzA1 SER 81 HA -0.02 -0.04 0.48 -0.75 4.49 4.15 2gbzA1 SER 81 HB2 -0.03 0.13 0.05 -0.04 3.95 4.06 2gbzA1 SER 81 HB3 -0.04 0.11 -0.01 -0.04 3.93 3.95 2gbzA1 GLN 82 H -0.03 0.08 0.25 -0.55 8.47 8.22 2gbzA1 GLN 82 HA -0.03 0.24 0.86 -0.75 4.36 4.67 2gbzA1 GLN 82 HB2 -0.02 -0.03 0.11 -0.04 2.15 2.17 2gbzA1 GLN 82 HB3 -0.02 -0.04 0.18 -0.04 2.02 2.10 2gbzA1 GLN 82 HG2 -0.02 0.15 -0.10 -0.04 2.40 2.39 2gbzA1 GLN 82 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.32 2gbzA1 GLN 82 HE21 -0.02 -0.02 0.03 -0.04 6.97 6.92 2gbzA1 GLN 82 HE22 -0.01 -0.04 0.04 -0.04 7.69 7.63 2gbzA1 VAL 83 H -0.04 0.08 0.09 -0.55 8.24 7.82 2gbzA1 VAL 83 HA -0.04 0.11 0.77 -0.75 4.13 4.22 2gbzA1 VAL 83 HB -0.05 0.17 0.16 -0.04 2.12 2.37 2gbzA1 VAL 83 HG13 -0.03 0.03 -0.09 -0.04 0.97 0.85 2gbzA1 VAL 83 HG23 -0.02 -0.02 0.05 -0.04 0.95 0.91 2gbzA1 THR 84 H -0.04 0.07 0.22 -0.55 8.28 7.98 2gbzA1 THR 84 HA -0.15 0.31 0.79 -0.75 4.39 4.59 2gbzA1 THR 84 HB -0.03 -0.02 0.19 -0.04 4.32 4.42 2gbzA1 THR 84 HG23 -0.05 0.07 -0.00 -0.04 1.22 1.20 2gbzA1 HIS 85 H -0.06 0.26 0.17 -0.55 8.41 8.23 2gbzA1 HIS 85 HA 0.02 0.10 0.38 -0.75 4.63 4.37 2gbzA1 HIS 85 HB2 -0.00 -0.03 0.21 -0.04 3.26 3.40 2gbzA1 HIS 85 HB3 0.03 0.18 0.05 -0.04 3.20 3.42 2gbzA1 HIS 85 HD2 0.07 -0.06 -0.03 -0.04 6.97 6.91 2gbzA1 HIS 85 HE1 0.09 0.01 0.02 -0.04 7.75 7.83 2gbzA1 ALA 86 H 0.08 0.12 -0.06 -0.55 8.40 7.99 2gbzA1 ALA 86 HA 0.06 0.11 0.44 -0.75 4.34 4.19 2gbzA1 ALA 86 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 2gbzA1 GLN 87 H 0.01 0.04 -0.32 -0.55 8.47 7.66 2gbzA1 GLN 87 HA 0.01 0.11 0.47 -0.75 4.36 4.20 2gbzA1 GLN 87 HB2 -0.01 -0.15 0.21 -0.04 2.15 2.16 2gbzA1 GLN 87 HB3 -0.00 0.07 0.01 -0.04 2.02 2.05 2gbzA1 GLN 87 HG2 0.00 0.07 0.06 -0.04 2.40 2.49 2gbzA1 GLN 87 HG3 0.00 -0.04 0.03 -0.04 2.39 2.34 2gbzA1 GLN 87 HE21 -0.01 0.11 0.07 -0.04 6.97 7.10 2gbzA1 GLN 87 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.66 2gbzA1 ALA 88 H 0.01 0.56 -0.13 -0.55 8.40 8.29 2gbzA1 ALA 88 HA 0.01 0.04 0.37 -0.75 4.34 4.01 2gbzA1 ALA 88 HB3 0.02 0.03 -0.04 -0.04 1.41 1.38 2gbzA1 GLU 89 H 0.06 0.52 -0.21 -0.55 8.60 8.42 2gbzA1 GLU 89 HA 0.06 0.01 0.39 -0.75 4.29 4.00 2gbzA1 GLU 89 HB2 0.08 0.07 0.13 -0.04 2.09 2.33 2gbzA1 GLU 89 HB3 0.06 0.12 0.20 -0.04 1.99 2.32 2gbzA1 GLU 89 HG2 0.05 0.06 -0.27 -0.04 2.34 2.14 2gbzA1 GLU 89 HG3 0.07 -0.06 -0.00 -0.04 2.34 2.31 2gbzA1 ALA 90 H 0.03 0.53 -0.13 -0.55 8.40 8.28 2gbzA1 ALA 90 HA 0.02 0.01 0.37 -0.75 4.34 3.99 2gbzA1 ALA 90 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 2gbzA1 GLN 91 H 0.03 0.49 -0.19 -0.55 8.47 8.25 2gbzA1 GLN 91 HA 0.04 0.05 0.46 -0.75 4.36 4.16 2gbzA1 GLN 91 HB2 0.02 0.06 0.09 -0.04 2.15 2.28 2gbzA1 GLN 91 HB3 0.03 -0.03 0.04 -0.04 2.02 2.01 2gbzA1 GLN 91 HG2 0.02 -0.04 0.02 -0.04 2.40 2.37 2gbzA1 GLN 91 HG3 0.02 0.38 0.12 -0.04 2.39 2.86 2gbzA1 GLN 91 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.85 2gbzA1 GLN 91 HE22 0.00 -0.03 -0.10 -0.04 7.69 7.53 2gbzA1 THR 92 H 0.04 0.52 -0.17 -0.55 8.28 8.12 2gbzA1 THR 92 HA 0.11 0.02 0.44 -0.75 4.39 4.21 2gbzA1 THR 92 HB 0.04 0.06 0.11 -0.04 4.32 4.49 2gbzA1 THR 92 HG23 0.10 -0.02 -0.10 -0.04 1.22 1.16 2gbzA1 VAL 93 H -0.01 0.61 -0.06 -0.55 8.24 8.22 2gbzA1 VAL 93 HA -0.35 0.03 0.36 -0.75 4.13 3.42 2gbzA1 VAL 93 HB -0.03 0.09 0.09 -0.04 2.12 2.23 2gbzA1 VAL 93 HG13 -0.09 -0.00 -0.13 -0.04 0.97 0.71 2gbzA1 VAL 93 HG23 -0.05 0.03 -0.06 -0.04 0.95 0.83 2gbzA1 ALA 94 H 0.01 0.42 -0.35 -0.55 8.40 7.94 2gbzA1 ALA 94 HA 0.00 0.02 0.40 -0.75 4.34 4.01 2gbzA1 ALA 94 HB3 0.04 0.03 0.10 -0.04 1.41 1.53 2gbzA1 PHE 95 H 0.19 0.50 -0.12 -0.55 8.34 8.36 2gbzA1 PHE 95 HA 0.10 0.01 0.40 -0.75 4.62 4.38 2gbzA1 PHE 95 HB2 0.05 -0.03 0.15 -0.04 3.15 3.28 2gbzA1 PHE 95 HB3 0.02 0.13 0.26 -0.04 3.06 3.43 2gbzA1 PHE 95 HD2 0.10 0.02 -0.04 -0.04 7.28 7.31 2gbzA1 PHE 95 HE2 0.04 -0.03 -0.25 -0.04 7.38 7.10 2gbzA1 PHE 95 HZ -0.26 -0.01 -0.53 -0.04 7.32 6.49 2gbzA1 LEU 96 H 0.01 0.62 -0.09 -0.55 8.37 8.36 2gbzA1 LEU 96 HA -0.27 -0.02 0.35 -0.75 4.35 3.66 2gbzA1 LEU 96 HB2 -0.53 0.10 0.09 -0.04 1.64 1.26 2gbzA1 LEU 96 HB3 -0.26 0.01 -0.02 -0.04 1.64 1.33 2gbzA1 LEU 96 HG 0.07 0.14 -0.00 -0.04 1.64 1.81 2gbzA1 LEU 96 HD13 -0.31 -0.02 -0.12 -0.04 0.93 0.44 2gbzA1 LEU 96 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.77 2gbzA1 GLY 97 H -0.10 0.46 -0.32 -0.55 8.43 7.92 2gbzA1 GLY 97 HA2 0.11 0.06 0.37 -0.51 4.01 4.03 2gbzA1 GLY 97 HA3 0.00 0.01 0.32 -0.51 4.01 3.83 2gbzA1 GLU 98 H -0.10 0.41 -0.62 -0.55 8.60 7.74 2gbzA1 GLU 98 HA -0.24 0.10 0.69 -0.75 4.29 4.10 2gbzA1 GLU 98 HB2 -0.34 0.14 0.06 -0.04 2.09 1.91 2gbzA1 GLU 98 HB3 -0.53 -0.08 0.14 -0.04 1.99 1.49 2gbzA1 GLU 98 HG2 -0.13 -0.06 -0.03 -0.04 2.34 2.08 2gbzA1 GLU 98 HG3 -0.08 0.14 -0.04 -0.04 2.34 2.32 2gbzA1 TRP 99 H 0.02 0.47 -0.17 -0.55 7.97 7.74 2gbzA1 TRP 99 HA -0.06 0.17 0.90 -0.75 4.62 4.87 2gbzA1 TRP 99 HB2 -0.19 0.03 -0.01 -0.04 3.23 3.02 2gbzA1 TRP 99 HB3 -0.07 -0.07 -0.01 -0.04 3.23 3.04 2gbzA1 TRP 99 HD1 -0.71 0.24 -0.12 -0.04 7.22 6.58 2gbzA1 TRP 99 HE1 -0.18 -0.04 -0.11 -0.04 10.20 9.83 2gbzA1 TRP 99 HE3 -0.02 -0.01 0.00 -0.04 7.59 7.52 2gbzA1 TRP 99 HZ2 0.05 -0.05 -0.03 -0.04 7.44 7.37 2gbzA1 TRP 99 HZ3 0.01 -0.04 -0.01 -0.04 7.13 7.04 2gbzA1 TRP 99 HH2 0.02 -0.00 0.01 -0.04 7.19 7.18 2gbzA1 ILE 100 H 0.12 0.45 0.15 -0.55 8.25 8.42 2gbzA1 ILE 100 HA 0.07 0.07 0.53 -0.75 4.18 4.10 2gbzA1 ILE 100 HB 0.12 0.09 -0.26 -0.04 1.89 1.80 2gbzA1 ILE 100 HG12 0.03 0.27 -0.02 -0.04 1.49 1.72 2gbzA1 ILE 100 HG13 0.04 0.00 0.13 -0.04 1.21 1.35 2gbzA1 ILE 100 HG23 0.15 -0.01 -0.15 -0.04 0.93 0.88 2gbzA1 ILE 100 HD13 0.04 -0.05 -0.06 -0.04 0.88 0.77 2gbzA1 ARG 101 H 0.01 0.12 0.12 -0.55 8.46 8.16 2gbzA1 ARG 101 HA -0.01 0.08 0.55 -0.75 4.34 4.21 2gbzA1 ARG 101 HB2 -0.08 0.06 0.10 -0.04 1.90 1.94 2gbzA1 ARG 101 HB3 -0.03 -0.01 0.11 -0.04 1.80 1.84 2gbzA1 ARG 101 HG2 -0.02 0.02 0.07 -0.04 1.67 1.70 2gbzA1 ARG 101 HG3 -0.02 -0.09 0.13 -0.04 1.67 1.65 2gbzA1 ARG 101 HD2 -0.06 0.16 -0.13 -0.04 3.22 3.16 2gbzA1 ARG 101 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 2gbzA1 ALA 102 H -0.29 0.05 0.18 -0.55 8.40 7.78 2gbzA1 ALA 102 HA -1.34 0.19 0.55 -0.75 4.34 2.99 2gbzA1 ALA 102 HB3 -0.56 0.01 0.12 -0.04 1.41 0.93 2gbzA1 GLY 103 H -0.32 0.73 0.12 -0.55 8.43 8.42 2gbzA1 GLY 103 HA2 -0.06 0.12 -0.02 -0.51 4.01 3.54 2gbzA1 GLY 103 HA3 -0.09 0.02 0.33 -0.51 4.01 3.77 2gbzA1 ALA 104 H -0.10 0.29 -0.49 -0.55 8.40 7.55 2gbzA1 ALA 104 HA 0.02 0.10 0.62 -0.75 4.34 4.33 2gbzA1 ALA 104 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 2gbzA1 SER 105 H 0.00 0.13 0.06 -0.55 8.46 8.10 2gbzA1 SER 105 HA -0.03 0.22 0.95 -0.75 4.49 4.88 2gbzA1 SER 105 HB2 0.03 0.21 0.13 -0.04 3.95 4.27 2gbzA1 SER 105 HB3 0.04 -0.04 0.12 -0.04 3.93 4.01 2gbzA1 PRO 106 HA 0.04 0.21 0.50 -0.51 4.44 4.68 2gbzA1 PRO 106 HB2 -0.14 -0.07 -0.27 -0.04 2.28 1.75 2gbzA1 PRO 106 HB3 -0.12 0.00 -0.33 -0.04 2.02 1.53 2gbzA1 PRO 106 HG2 -0.15 0.01 -0.05 -0.04 2.03 1.79 2gbzA1 PRO 106 HG3 -0.28 0.05 -0.01 -0.04 2.03 1.74 2gbzA1 PRO 106 HD2 -0.09 0.03 0.17 -0.04 3.68 3.74 2gbzA1 PRO 106 HD3 -0.11 0.24 0.29 -0.04 3.65 4.03 2gbzA1 MET 107 H -0.07 0.43 0.27 -0.55 8.47 8.56 2gbzA1 MET 107 HA -0.19 0.18 0.71 -0.75 4.52 4.47 2gbzA1 MET 107 HB2 -0.54 0.15 0.08 -0.04 2.15 1.80 2gbzA1 MET 107 HB3 -0.27 -0.16 0.13 -0.04 2.03 1.68 2gbzA1 MET 107 HG2 -0.37 -0.08 -0.18 -0.04 2.63 1.96 2gbzA1 MET 107 HG3 -1.20 0.07 -0.02 -0.04 2.56 1.38 2gbzA1 MET 107 HE3 -0.14 -0.07 -0.09 -0.04 2.10 1.77 2gbzA1 CYS 108 H -0.28 0.61 0.36 -0.55 8.50 8.65 2gbzA1 CYS 108 HA -0.48 0.24 1.12 -0.75 4.58 4.71 2gbzA1 CYS 108 HB2 -1.84 0.00 -0.02 -0.04 2.97 1.07 2gbzA1 CYS 108 HB3 -2.28 -0.03 0.04 -0.04 2.97 0.65 2gbzA1 GLY 109 H -0.26 0.50 0.42 -0.55 8.43 8.55 2gbzA1 GLY 109 HA2 0.40 0.06 0.35 -0.51 4.01 4.31 2gbzA1 GLY 109 HA3 0.09 0.23 0.69 -0.51 4.01 4.51 2gbzA1 ASN 110 H 0.11 0.33 0.17 -0.55 8.53 8.60 2gbzA1 ASN 110 HA 0.07 -0.08 1.01 -0.75 4.76 5.00 2gbzA1 ASN 110 HB2 0.10 0.06 0.12 -0.04 2.88 3.12 2gbzA1 ASN 110 HB3 0.07 0.07 -0.04 -0.04 2.79 2.85 2gbzA1 ASN 110 HD21 0.11 0.09 -0.06 -0.04 7.03 7.12 2gbzA1 ASN 110 HD22 0.13 -0.01 -0.05 -0.04 7.74 7.78 2gbzA1 SER 111 H 0.02 0.03 0.17 -0.55 8.46 8.13 2gbzA1 SER 111 HA 0.01 0.02 0.37 -0.75 4.49 4.13 2gbzA1 SER 111 HB2 0.03 0.25 0.11 -0.04 3.95 4.30 2gbzA1 SER 111 HB3 0.03 -0.02 0.21 -0.04 3.93 4.11 2gbzA1 ILE 112 H -0.01 0.08 -0.22 -0.55 8.25 7.55 2gbzA1 ILE 112 HA -0.01 0.19 0.45 -0.75 4.18 4.05 2gbzA1 ILE 112 HB -0.11 0.08 -0.14 -0.04 1.89 1.69 2gbzA1 ILE 112 HG12 -0.12 0.25 -0.25 -0.04 1.49 1.33 2gbzA1 ILE 112 HG13 -0.05 -0.18 -0.20 -0.04 1.21 0.75 2gbzA1 ILE 112 HG23 -0.07 0.00 -0.35 -0.04 0.93 0.47 2gbzA1 ILE 112 HD13 -0.06 -0.04 -0.15 -0.04 0.88 0.60 2gbzA1 CYS 113 H -0.01 0.04 -0.25 -0.55 8.50 7.74 2gbzA1 CYS 113 HA -0.01 0.17 0.38 -0.75 4.58 4.36 2gbzA1 CYS 113 HB2 -0.01 0.02 0.06 -0.04 2.97 3.00 2gbzA1 CYS 113 HB3 0.01 -0.05 0.02 -0.04 2.97 2.91 2gbzA1 GLN 114 H 0.04 0.11 -0.29 -0.55 8.47 7.79 2gbzA1 GLN 114 HA 0.11 0.08 0.37 -0.75 4.36 4.17 2gbzA1 GLN 114 HB2 0.08 -0.04 0.09 -0.04 2.15 2.24 2gbzA1 GLN 114 HB3 0.08 0.18 0.12 -0.04 2.02 2.36 2gbzA1 GLN 114 HG2 0.13 0.02 -0.02 -0.04 2.40 2.48 2gbzA1 GLN 114 HG3 0.31 -0.01 -0.16 -0.04 2.39 2.49 2gbzA1 GLN 114 HE21 0.17 0.11 0.12 -0.04 6.97 7.33 2gbzA1 GLN 114 HE22 0.34 -0.03 0.03 -0.04 7.69 7.99 2gbzA1 ASP 115 H 0.06 0.16 -0.23 -0.55 8.40 7.85 2gbzA1 ASP 115 HA 0.13 0.04 0.37 -0.75 4.63 4.41 2gbzA1 ASP 115 HB2 -0.01 0.08 0.09 -0.04 2.71 2.83 2gbzA1 ASP 115 HB3 0.01 0.00 -0.08 -0.04 2.70 2.59 2gbzA1 ARG 116 H 0.01 0.65 -0.18 -0.55 8.46 8.39 2gbzA1 ARG 116 HA 0.00 0.02 0.34 -0.75 4.34 3.95 2gbzA1 ARG 116 HB2 -0.07 0.02 0.07 -0.04 1.90 1.88 2gbzA1 ARG 116 HB3 -0.01 0.08 0.09 -0.04 1.80 1.93 2gbzA1 ARG 116 HG2 0.01 -0.04 -0.17 -0.04 1.67 1.42 2gbzA1 ARG 116 HG3 -0.01 0.02 0.01 -0.04 1.67 1.65 2gbzA1 ARG 116 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.06 2gbzA1 ARG 116 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.14 2gbzA1 ARG 117 H 0.06 0.40 -0.32 -0.55 8.46 8.05 2gbzA1 ARG 117 HA 0.03 0.06 0.46 -0.75 4.34 4.13 2gbzA1 ARG 117 HB2 -0.01 0.08 0.11 -0.04 1.90 2.05 2gbzA1 ARG 117 HB3 -0.07 -0.02 0.05 -0.04 1.80 1.71 2gbzA1 ARG 117 HG2 -0.04 -0.02 0.01 -0.04 1.67 1.58 2gbzA1 ARG 117 HG3 -0.00 0.17 0.07 -0.04 1.67 1.87 2gbzA1 ARG 117 HD2 -0.01 -0.05 -0.07 -0.04 3.22 3.05 2gbzA1 ARG 117 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.08 2gbzA1 PHE 118 H 0.26 0.34 -0.31 -0.55 8.34 8.08 2gbzA1 PHE 118 HA 0.02 0.16 0.53 -0.75 4.62 4.59 2gbzA1 PHE 118 HB2 0.03 0.12 0.14 -0.04 3.15 3.40 2gbzA1 PHE 118 HB3 0.03 -0.09 -0.08 -0.04 3.06 2.87 2gbzA1 PHE 118 HD2 0.02 0.14 -0.12 -0.04 7.28 7.28 2gbzA1 PHE 118 HE2 0.03 -0.03 -0.42 -0.04 7.38 6.91 2gbzA1 PHE 118 HZ 0.03 -0.13 -0.62 -0.04 7.32 6.56 2gbzA1 LEU 119 H 0.17 0.56 -0.06 -0.55 8.37 8.49 2gbzA1 LEU 119 HA 0.12 -0.07 0.33 -0.75 4.35 3.98 2gbzA1 LEU 119 HB2 0.11 0.13 0.08 -0.04 1.64 1.92 2gbzA1 LEU 119 HB3 0.14 0.02 -0.05 -0.04 1.64 1.71 2gbzA1 LEU 119 HG 0.09 0.16 -0.06 -0.04 1.64 1.80 2gbzA1 LEU 119 HD13 0.07 -0.00 -0.16 -0.04 0.93 0.80 2gbzA1 LEU 119 HD23 0.12 -0.03 -0.09 -0.04 0.89 0.85 2gbzA1 HIS 120 H 0.17 0.55 -0.28 -0.55 8.41 8.30 2gbzA1 HIS 120 HA 0.04 -0.02 0.27 -0.75 4.63 4.17 2gbzA1 HIS 120 HB2 0.02 0.05 0.08 -0.04 3.26 3.37 2gbzA1 HIS 120 HB3 -0.01 0.13 0.08 -0.04 3.20 3.35 2gbzA1 HIS 120 HD2 -0.03 0.02 -0.09 -0.04 6.97 6.83 2gbzA1 HIS 120 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 2gbzA1 ARG 121 H 0.02 0.27 -0.50 -0.55 8.46 7.69 2gbzA1 ARG 121 HA -0.20 0.13 0.74 -0.75 4.34 4.25 2gbzA1 ARG 121 HB2 -0.07 0.01 0.09 -0.04 1.90 1.89 2gbzA1 ARG 121 HB3 -0.08 0.07 0.16 -0.04 1.80 1.91 2gbzA1 ARG 121 HG2 -0.08 -0.04 -0.18 -0.04 1.67 1.34 2gbzA1 ARG 121 HG3 -0.09 -0.06 0.07 -0.04 1.67 1.55 2gbzA1 ARG 121 HD2 -0.06 -0.02 0.04 -0.04 3.22 3.14 2gbzA1 ARG 121 HD3 -0.07 -0.07 0.07 -0.04 3.22 3.11 2gbzA1 GLN 122 H -0.01 0.51 0.07 -0.55 8.47 8.50 2gbzA1 GLN 122 HA -0.10 0.21 0.93 -0.75 4.36 4.65 2gbzA1 GLN 122 HB2 -0.07 0.02 0.05 -0.04 2.15 2.10 2gbzA1 GLN 122 HB3 -0.44 -0.10 0.10 -0.04 2.02 1.54 2gbzA1 GLN 122 HG2 -0.17 0.04 -0.06 -0.04 2.40 2.17 2gbzA1 GLN 122 HG3 -0.05 0.09 -0.01 -0.04 2.39 2.38 2gbzA1 GLN 122 HE21 0.04 -0.09 0.06 -0.04 6.97 6.93 2gbzA1 GLN 122 HE22 -0.15 0.06 0.01 -0.04 7.69 7.56 2gbzA1 MET 123 H 0.03 0.67 -0.05 -0.55 8.47 8.57 2gbzA1 MET 123 HA 0.05 0.09 0.70 -0.75 4.52 4.61 2gbzA1 MET 123 HB2 0.10 0.00 0.13 -0.04 2.15 2.35 2gbzA1 MET 123 HB3 0.10 -0.12 0.13 -0.04 2.03 2.10 2gbzA1 MET 123 HG2 0.11 0.09 -0.03 -0.04 2.63 2.75 2gbzA1 MET 123 HG3 0.10 -0.04 -0.48 -0.04 2.56 2.10 2gbzA1 MET 123 HE3 0.21 -0.01 -0.10 -0.04 2.10 2.15 2gbzA1 SER 124 H 0.01 0.22 -0.12 -0.55 8.46 8.02 2gbzA1 SER 124 HA 0.06 0.14 0.35 -0.75 4.49 4.29 2gbzA1 SER 124 HB2 0.01 -0.08 0.06 -0.04 3.95 3.90 2gbzA1 SER 124 HB3 0.02 0.01 -0.02 -0.04 3.93 3.89 2gbzA1 ARG 125 H 0.06 0.09 -0.14 -0.55 8.46 7.92 2gbzA1 ARG 125 HA 0.08 0.12 0.36 -0.75 4.34 4.15 2gbzA1 ARG 125 HB2 0.05 -0.00 0.06 -0.04 1.90 1.97 2gbzA1 ARG 125 HB3 0.06 -0.03 -0.03 -0.04 1.80 1.76 2gbzA1 ARG 125 HG2 0.08 0.03 -0.13 -0.04 1.67 1.61 2gbzA1 ARG 125 HG3 0.08 0.04 0.02 -0.04 1.67 1.76 2gbzA1 ARG 125 HD2 0.05 0.04 -0.03 -0.04 3.22 3.24 2gbzA1 ARG 125 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.20 2gbzA1 LEU 126 H 0.10 0.08 -0.37 -0.55 8.37 7.64 2gbzA1 LEU 126 HA 0.11 0.10 0.39 -0.75 4.35 4.20 2gbzA1 LEU 126 HB2 0.09 -0.04 0.04 -0.04 1.64 1.69 2gbzA1 LEU 126 HB3 0.15 0.13 0.06 -0.04 1.64 1.93 2gbzA1 LEU 126 HG 0.38 0.03 -0.26 -0.04 1.64 1.75 2gbzA1 LEU 126 HD13 0.03 0.00 -0.06 -0.04 0.93 0.86 2gbzA1 LEU 126 HD23 0.16 -0.01 -0.08 -0.04 0.89 0.91 2gbzA1 GLU 127 H 0.17 0.38 -0.20 -0.55 8.60 8.42 2gbzA1 GLU 127 HA 0.33 -0.01 0.34 -0.75 4.29 4.20 2gbzA1 GLU 127 HB2 0.16 0.04 -0.21 -0.04 2.09 2.03 2gbzA1 GLU 127 HB3 0.18 0.10 0.04 -0.04 1.99 2.27 2gbzA1 GLU 127 HG2 0.12 -0.06 0.00 -0.04 2.34 2.37 2gbzA1 GLU 127 HG3 0.17 -0.02 -0.08 -0.04 2.34 2.37 2gbzA1 ARG 128 H 0.16 0.57 -0.13 -0.55 8.46 8.50 2gbzA1 ARG 128 HA 0.13 0.07 0.34 -0.75 4.34 4.13 2gbzA1 ARG 128 HB2 0.10 0.06 0.05 -0.04 1.90 2.07 2gbzA1 ARG 128 HB3 0.06 -0.04 0.04 -0.04 1.80 1.82 2gbzA1 ARG 128 HG2 0.10 -0.03 0.00 -0.04 1.67 1.70 2gbzA1 ARG 128 HG3 0.10 0.17 0.03 -0.04 1.67 1.93 2gbzA1 ARG 128 HD2 0.05 -0.00 -0.01 -0.04 3.22 3.21 2gbzA1 ARG 128 HD3 0.06 -0.04 -0.03 -0.04 3.22 3.17 2gbzA1 TYR 129 H 0.24 0.21 -0.67 -0.55 8.29 7.52 2gbzA1 TYR 129 HA -0.03 -0.05 0.45 -0.75 4.56 4.18 2gbzA1 TYR 129 HB2 -0.05 0.03 0.14 -0.04 3.06 3.14 2gbzA1 TYR 129 HB3 -0.30 0.10 0.00 -0.04 2.98 2.74 2gbzA1 TYR 129 HD2 -0.20 0.01 -0.07 -0.04 7.15 6.85 2gbzA1 TYR 129 HE2 -0.06 0.03 -0.11 -0.04 6.85 6.67 2gbzA1 PHE 130 H 0.31 0.41 -0.40 -0.55 8.34 8.10 2gbzA1 PHE 130 HA 0.09 0.08 0.65 -0.75 4.62 4.68 2gbzA1 PHE 130 HB2 0.07 0.17 0.09 -0.04 3.15 3.45 2gbzA1 PHE 130 HB3 0.05 0.10 0.04 -0.04 3.06 3.21 2gbzA1 PHE 130 HD2 0.07 0.19 -0.13 -0.04 7.28 7.36 2gbzA1 PHE 130 HE2 0.05 -0.03 -0.09 -0.04 7.38 7.27 2gbzA1 PHE 130 HZ 0.07 -0.08 -0.14 -0.04 7.32 7.13 2gbzA1 HIS 131 H 0.25 0.67 0.13 -0.55 8.41 8.92 2gbzA1 HIS 131 HA -0.05 0.11 0.45 -0.75 4.63 4.39 2gbzA1 HIS 131 HB2 -0.08 0.13 -0.52 -0.04 3.26 2.75 2gbzA1 HIS 131 HB3 -0.10 -0.08 -0.30 -0.04 3.20 2.68 2gbzA1 HIS 131 HD2 -0.13 0.29 0.10 -0.04 6.97 7.18 2gbzA1 HIS 131 HE1 -1.11 -0.02 0.01 -0.04 7.75 6.57 2gbzA1 TYR 132 H -0.68 0.13 0.12 -0.55 8.29 7.31 2gbzA1 TYR 132 HA 0.02 0.15 0.39 -0.75 4.56 4.36 2gbzA1 TYR 132 HB2 -0.03 -0.04 0.08 -0.04 3.06 3.03 2gbzA1 TYR 132 HB3 -0.09 0.05 0.09 -0.04 2.98 2.99 2gbzA1 TYR 132 HD2 -0.12 0.01 -0.16 -0.04 7.15 6.83 2gbzA1 TYR 132 HE2 -0.04 0.00 -0.02 -0.04 6.85 6.76 2gbzA1 ARG 133 H 0.28 0.02 -0.37 -0.55 8.46 7.84 2gbzA1 ARG 133 HA 0.11 0.06 0.56 -0.75 4.34 4.31 2gbzA1 ARG 133 HB2 -0.17 -0.01 0.04 -0.04 1.90 1.72 2gbzA1 ARG 133 HB3 -0.20 0.01 -0.03 -0.04 1.80 1.54 2gbzA1 ARG 133 HG2 -0.07 0.12 -0.05 -0.04 1.67 1.63 2gbzA1 ARG 133 HG3 0.02 -0.04 0.08 -0.04 1.67 1.69 2gbzA1 ARG 133 HD2 -0.21 0.02 -0.03 -0.04 3.22 2.97 2gbzA1 ARG 133 HD3 -0.05 -0.00 0.00 -0.04 3.22 3.13 2gbzA1 ASN 134 H 0.00 0.14 0.21 -0.55 8.53 8.33 2gbzA1 ASN 134 HA -0.09 0.20 0.97 -0.75 4.76 5.08 2gbzA1 ASN 134 HB2 -0.03 -0.03 0.07 -0.04 2.88 2.85 2gbzA1 ASN 134 HB3 -0.07 -0.12 -0.05 -0.04 2.79 2.51 2gbzA1 ASN 134 HD21 -0.02 0.05 -0.08 -0.04 7.03 6.94 2gbzA1 ASN 134 HD22 -0.02 -0.08 -0.04 -0.04 7.74 7.56 2gbzA1 LEU 135 H -0.16 0.76 0.13 -0.55 8.37 8.55 2gbzA1 LEU 135 HA -0.09 0.16 0.77 -0.75 4.35 4.43 2gbzA1 LEU 135 HB2 -0.18 0.05 -0.18 -0.04 1.64 1.29 2gbzA1 LEU 135 HB3 -0.35 -0.06 0.12 -0.04 1.64 1.32 2gbzA1 LEU 135 HG -0.08 0.05 -0.01 -0.04 1.64 1.56 2gbzA1 LEU 135 HD13 -0.14 0.02 -0.07 -0.04 0.93 0.69 2gbzA1 LEU 135 HD23 -0.09 -0.02 -0.20 -0.04 0.89 0.53 2gbzA1 ASP 136 H -0.06 0.24 0.00 -0.55 8.40 8.04 2gbzA1 ASP 136 HA -0.05 0.33 1.08 -0.75 4.63 5.23 2gbzA1 ASP 136 HB2 -0.04 0.06 0.04 -0.04 2.71 2.72 2gbzA1 ASP 136 HB3 -0.03 0.05 0.19 -0.04 2.70 2.87 2gbzA1 VAL 137 H 0.06 0.72 0.43 -0.55 8.24 8.90 2gbzA1 VAL 137 HA 0.06 0.14 0.42 -0.75 4.13 4.00 2gbzA1 VAL 137 HB 0.14 -0.07 0.07 -0.04 2.12 2.22 2gbzA1 VAL 137 HG13 0.14 0.02 -0.05 -0.04 0.97 1.04 2gbzA1 VAL 137 HG23 0.32 0.08 0.05 -0.04 0.95 1.35 2gbzA1 SER 138 H 0.02 -0.03 -0.12 -0.55 8.46 7.78 2gbzA1 SER 138 HA -0.00 0.14 0.43 -0.75 4.49 4.30 2gbzA1 SER 138 HB2 -0.01 -0.09 0.10 -0.04 3.95 3.92 2gbzA1 SER 138 HB3 -0.02 0.13 0.02 -0.04 3.93 4.02 2gbzA1 THR 139 H -0.04 0.32 -0.26 -0.55 8.28 7.76 2gbzA1 THR 139 HA -0.08 0.06 0.42 -0.75 4.39 4.03 2gbzA1 THR 139 HB -0.05 0.19 0.16 -0.04 4.32 4.59 2gbzA1 THR 139 HG23 -0.07 0.02 -0.12 -0.04 1.22 1.01 2gbzA1 ILE 140 H -0.09 0.24 -0.20 -0.55 8.25 7.65 2gbzA1 ILE 140 HA -0.18 0.09 0.48 -0.75 4.18 3.81 2gbzA1 ILE 140 HB -0.17 0.11 0.12 -0.04 1.89 1.91 2gbzA1 ILE 140 HG12 -0.06 0.02 -0.02 -0.04 1.49 1.40 2gbzA1 ILE 140 HG13 -0.04 -0.06 0.03 -0.04 1.21 1.09 2gbzA1 ILE 140 HG23 -0.37 0.01 -0.08 -0.04 0.93 0.45 2gbzA1 ILE 140 HD13 0.03 0.02 -0.03 -0.04 0.88 0.85 2gbzA1 LYS 141 H -0.16 0.35 -0.12 -0.55 8.42 7.93 2gbzA1 LYS 141 HA -0.33 0.07 0.38 -0.75 4.32 3.69 2gbzA1 LYS 141 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 2gbzA1 LYS 141 HB3 -0.04 0.04 0.14 -0.04 1.79 1.89 2gbzA1 LYS 141 HG2 0.01 0.00 -0.08 -0.04 1.46 1.34 2gbzA1 LYS 141 HG3 0.13 0.04 0.02 -0.04 1.46 1.61 2gbzA1 LYS 141 HD2 0.07 0.04 -0.03 -0.04 1.69 1.73 2gbzA1 LYS 141 HD3 0.09 -0.04 -0.03 -0.04 1.68 1.65 2gbzA1 LYS 141 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2gbzA1 LYS 141 HE3 0.00 0.04 -0.06 -0.04 2.99 2.93 2gbzA1 GLU 142 H -0.14 0.53 -0.22 -0.55 8.60 8.22 2gbzA1 GLU 142 HA -0.13 0.03 0.43 -0.75 4.29 3.87 2gbzA1 GLU 142 HB2 -0.14 0.10 0.19 -0.04 2.09 2.20 2gbzA1 GLU 142 HB3 -0.19 0.01 -0.05 -0.04 1.99 1.72 2gbzA1 GLU 142 HG2 -0.08 -0.03 0.02 -0.04 2.34 2.21 2gbzA1 GLU 142 HG3 -0.08 -0.05 0.00 -0.04 2.34 2.17 2gbzA1 LEU 143 H -0.27 0.36 -0.22 -0.55 8.37 7.69 2gbzA1 LEU 143 HA -0.78 0.05 0.50 -0.75 4.35 3.36 2gbzA1 LEU 143 HB2 -0.26 0.11 0.17 -0.04 1.64 1.62 2gbzA1 LEU 143 HB3 -0.47 -0.02 0.01 -0.04 1.64 1.13 2gbzA1 LEU 143 HG -0.29 0.23 0.10 -0.04 1.64 1.65 2gbzA1 LEU 143 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 2gbzA1 LEU 143 HD23 -0.88 -0.02 -0.01 -0.04 0.89 -0.05 2gbzA1 ALA 144 H -0.25 0.61 -0.08 -0.55 8.40 8.13 2gbzA1 ALA 144 HA -0.02 -0.01 0.38 -0.75 4.34 3.94 2gbzA1 ALA 144 HB3 -0.13 0.04 0.04 -0.04 1.41 1.33 2gbzA1 ARG 145 H -0.12 0.50 -0.25 -0.55 8.46 8.04 2gbzA1 ARG 145 HA -0.02 -0.01 0.31 -0.75 4.34 3.87 2gbzA1 ARG 145 HB2 -0.04 0.01 0.11 -0.04 1.90 1.94 2gbzA1 ARG 145 HB3 -0.10 0.12 0.13 -0.04 1.80 1.90 2gbzA1 ARG 145 HG2 -0.05 0.02 -0.19 -0.04 1.67 1.41 2gbzA1 ARG 145 HG3 -0.02 -0.04 0.04 -0.04 1.67 1.61 2gbzA1 ARG 145 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2gbzA1 ARG 145 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.10 2gbzA1 ARG 146 H -0.23 0.27 -0.38 -0.55 8.46 7.56 2gbzA1 ARG 146 HA -0.03 0.12 0.76 -0.75 4.34 4.43 2gbzA1 ARG 146 HB2 -0.56 0.05 0.15 -0.04 1.90 1.50 2gbzA1 ARG 146 HB3 -0.16 -0.05 0.04 -0.04 1.80 1.59 2gbzA1 ARG 146 HG2 -0.08 -0.03 0.01 -0.04 1.67 1.52 2gbzA1 ARG 146 HG3 -0.16 0.01 -0.03 -0.04 1.67 1.45 2gbzA1 ARG 146 HD2 -0.31 0.02 -0.01 -0.04 3.22 2.87 2gbzA1 ARG 146 HD3 -0.13 -0.04 0.00 -0.04 3.22 3.01 2gbzA1 TRP 147 H -0.04 0.58 0.04 -0.55 7.97 8.01 2gbzA1 TRP 147 HA -0.01 0.20 1.07 -0.75 4.62 5.12 2gbzA1 TRP 147 HB2 -0.02 0.05 0.06 -0.04 3.23 3.27 2gbzA1 TRP 147 HB3 -0.01 -0.05 0.04 -0.04 3.23 3.17 2gbzA1 TRP 147 HD1 -0.01 0.17 -0.31 -0.04 7.22 7.03 2gbzA1 TRP 147 HE1 -0.01 -0.02 -0.04 -0.04 10.20 10.09 2gbzA1 TRP 147 HE3 -0.02 0.02 -0.04 -0.04 7.59 7.52 2gbzA1 TRP 147 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 2gbzA1 TRP 147 HZ3 -0.01 -0.01 -0.01 -0.04 7.13 7.05 2gbzA1 TRP 147 HH2 -0.01 -0.02 -0.01 -0.04 7.19 7.11 2gbzA1 ALA 148 H 0.11 0.46 0.10 -0.55 8.40 8.53 2gbzA1 ALA 148 HA 0.07 0.13 0.77 -0.75 4.34 4.55 2gbzA1 ALA 148 HB3 0.06 -0.01 0.08 -0.04 1.41 1.49 2gbzA1 PRO 149 HA 0.02 0.06 0.33 -0.51 4.44 4.34 2gbzA1 PRO 149 HB2 0.02 -0.05 0.05 -0.04 2.28 2.25 2gbzA1 PRO 149 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 2gbzA1 PRO 149 HG2 0.03 0.01 0.01 -0.04 2.03 2.04 2gbzA1 PRO 149 HG3 0.03 0.35 0.02 -0.04 2.03 2.39 2gbzA1 PRO 149 HD2 0.04 0.04 0.02 -0.04 3.68 3.74 2gbzA1 PRO 149 HD3 0.07 0.16 -0.48 -0.04 3.65 3.37 2gbzA1 ALA 150 H -0.00 0.15 -0.20 -0.55 8.40 7.81 2gbzA1 ALA 150 HA -0.01 0.03 0.35 -0.75 4.34 3.96 2gbzA1 ALA 150 HB3 -0.04 0.02 0.03 -0.04 1.41 1.39 2gbzA1 VAL 151 H -0.07 0.41 -0.35 -0.55 8.24 7.68 2gbzA1 VAL 151 HA -0.41 0.03 0.32 -0.75 4.13 3.32 2gbzA1 VAL 151 HB 0.05 0.13 0.07 -0.04 2.12 2.33 2gbzA1 VAL 151 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 2gbzA1 VAL 151 HG23 -0.30 -0.02 0.06 -0.04 0.95 0.66 2gbzA1 ALA 152 H 0.07 0.51 -0.31 -0.55 8.40 8.12 2gbzA1 ALA 152 HA 0.20 0.06 0.56 -0.75 4.34 4.40 2gbzA1 ALA 152 HB3 0.12 0.01 0.06 -0.04 1.41 1.56 2gbzA1 SER 153 H 0.03 0.34 -0.09 -0.55 8.46 8.20 2gbzA1 SER 153 HA 0.01 0.03 0.32 -0.75 4.49 4.10 2gbzA1 SER 153 HB2 0.01 -0.05 0.09 -0.04 3.95 3.95 2gbzA1 SER 153 HB3 0.01 -0.05 0.14 -0.04 3.93 3.99 2gbzA1 GLY 154 H 0.09 0.20 -0.60 -0.55 8.43 7.57 2gbzA1 GLY 154 HA2 0.03 0.07 0.53 -0.51 4.01 4.13 2gbzA1 GLY 154 HA3 0.17 -0.00 0.24 -0.51 4.01 3.92 2gbzA1 PHE 155 H -0.08 0.57 -0.16 -0.55 8.34 8.12 2gbzA1 PHE 155 HA -0.32 0.17 1.01 -0.75 4.62 4.72 2gbzA1 PHE 155 HB2 -1.11 0.01 -0.09 -0.04 3.15 1.92 2gbzA1 PHE 155 HB3 -0.36 0.02 0.05 -0.04 3.06 2.74 2gbzA1 PHE 155 HD2 -0.18 0.03 -0.14 -0.04 7.28 6.94 2gbzA1 PHE 155 HE2 -0.06 -0.07 -0.17 -0.04 7.38 7.04 2gbzA1 PHE 155 HZ -0.06 -0.03 -0.02 -0.04 7.32 7.17 2gbzA1 ALA 156 H -1.04 0.28 0.13 -0.55 8.40 7.21 2gbzA1 ALA 156 HA -0.29 0.11 0.73 -0.75 4.34 4.14 2gbzA1 ALA 156 HB3 -0.23 0.02 -0.07 -0.04 1.41 1.10 2gbzA1 LYS 157 H -0.19 0.12 0.08 -0.55 8.42 7.87 2gbzA1 LYS 157 HA -0.25 0.05 0.57 -0.75 4.32 3.93 2gbzA1 LYS 157 HB2 -0.03 0.02 0.06 -0.04 1.87 1.88 2gbzA1 LYS 157 HB3 0.00 0.06 -0.00 -0.04 1.79 1.81 2gbzA1 LYS 157 HG2 0.25 -0.00 -0.05 -0.04 1.46 1.61 2gbzA1 LYS 157 HG3 0.13 -0.01 -0.04 -0.04 1.46 1.50 2gbzA1 LYS 157 HD2 0.07 0.02 -0.02 -0.04 1.69 1.71 2gbzA1 LYS 157 HD3 0.09 0.00 -0.04 -0.04 1.68 1.69 2gbzA1 LYS 157 HE2 0.11 -0.04 -0.05 -0.04 2.99 2.96 2gbzA1 LYS 157 HE3 0.18 -0.02 -0.08 -0.04 2.99 3.03 2gbzA1 SER 158 H -0.08 0.05 0.11 -0.55 8.46 7.99 2gbzA1 SER 158 HA -0.11 0.07 0.33 -0.75 4.49 4.03 2gbzA1 SER 158 HB2 -0.08 -0.07 0.09 -0.04 3.95 3.85 2gbzA1 SER 158 HB3 -0.06 0.06 0.10 -0.04 3.93 3.99 2gbzA1 SER 159 H -0.08 0.09 0.16 -0.55 8.46 8.08 2gbzA1 SER 159 HA -0.02 0.12 0.42 -0.75 4.49 4.26 2gbzA1 SER 159 HB2 -0.07 -0.06 0.02 -0.04 3.95 3.80 2gbzA1 SER 159 HB3 -0.00 0.03 0.06 -0.04 3.93 3.98 2gbzA1 ALA 160 H -0.15 -0.09 -0.20 -0.55 8.40 7.41 2gbzA1 ALA 160 HA -0.60 0.03 0.25 -0.75 4.34 3.26 2gbzA1 ALA 160 HB3 -0.14 -0.03 -0.03 -0.04 1.41 1.17 2gbzA1 HIS 161 H -0.29 -0.13 0.18 -0.55 8.41 7.62 2gbzA1 HIS 161 HA 0.03 0.29 0.91 -0.75 4.63 5.11 2gbzA1 HIS 161 HB2 0.05 -0.08 -0.01 -0.04 3.26 3.18 2gbzA1 HIS 161 HB3 0.04 0.03 0.03 -0.04 3.20 3.26 2gbzA1 HIS 161 HD2 0.02 0.06 0.10 -0.04 6.97 7.10 2gbzA1 HIS 161 HE1 -0.00 0.01 -0.10 -0.04 7.75 7.61 2gbzA1 THR 162 H 0.04 -0.02 0.14 -0.55 8.28 7.90 2gbzA1 THR 162 HA 0.08 0.11 0.31 -0.75 4.39 4.13 2gbzA1 THR 162 HB 0.02 -0.04 0.09 -0.04 4.32 4.36 2gbzA1 THR 162 HG23 0.04 0.04 0.07 -0.04 1.22 1.34 2gbzA1 ALA 163 H 0.03 0.18 0.06 -0.55 8.40 8.12 2gbzA1 ALA 163 HA 0.04 0.15 0.32 -0.75 4.34 4.10 2gbzA1 ALA 163 HB3 0.02 0.05 -0.18 -0.04 1.41 1.26 2gbzA1 LEU 164 H 0.01 0.09 -0.22 -0.55 8.37 7.69 2gbzA1 LEU 164 HA -0.00 0.12 0.29 -0.75 4.35 4.00 2gbzA1 LEU 164 HB2 -0.01 -0.04 0.05 -0.04 1.64 1.59 2gbzA1 LEU 164 HB3 -0.02 0.04 -0.13 -0.04 1.64 1.49 2gbzA1 LEU 164 HG -0.04 0.04 -0.01 -0.04 1.64 1.58 2gbzA1 LEU 164 HD13 -0.04 0.03 -0.02 -0.04 0.93 0.85 2gbzA1 LEU 164 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.79 2gbzA1 SER 165 H -0.01 0.11 -0.45 -0.55 8.46 7.57 2gbzA1 SER 165 HA -0.03 0.14 0.44 -0.75 4.49 4.29 2gbzA1 SER 165 HB2 -0.05 0.02 -0.07 -0.04 3.95 3.81 2gbzA1 SER 165 HB3 -0.05 -0.02 -0.03 -0.04 3.93 3.79 2gbzA1 ASP 166 H 0.02 0.33 -0.36 -0.55 8.40 7.84 2gbzA1 ASP 166 HA 0.04 0.08 0.32 -0.75 4.63 4.31 2gbzA1 ASP 166 HB2 0.05 0.06 0.10 -0.04 2.71 2.87 2gbzA1 ASP 166 HB3 0.06 -0.05 -0.06 -0.04 2.70 2.61 2gbzA1 VAL 167 H 0.04 0.61 -0.17 -0.55 8.24 8.18 2gbzA1 VAL 167 HA 0.12 0.00 0.32 -0.75 4.13 3.82 2gbzA1 VAL 167 HB 0.12 -0.02 -0.18 -0.04 2.12 2.00 2gbzA1 VAL 167 HG13 0.03 0.12 -0.07 -0.04 0.97 1.01 2gbzA1 VAL 167 HG23 0.17 0.01 -0.32 -0.04 0.95 0.77 2gbzA1 ARG 168 H -0.01 0.34 -0.49 -0.55 8.46 7.74 2gbzA1 ARG 168 HA -0.12 0.03 0.33 -0.75 4.34 3.82 2gbzA1 ARG 168 HB2 -0.04 0.29 0.19 -0.04 1.90 2.30 2gbzA1 ARG 168 HB3 -0.03 0.07 0.05 -0.04 1.80 1.84 2gbzA1 ARG 168 HG2 -0.07 -0.02 0.02 -0.04 1.67 1.56 2gbzA1 ARG 168 HG3 -0.07 -0.00 0.01 -0.04 1.67 1.56 2gbzA1 ARG 168 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.08 2gbzA1 ARG 168 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.12 2gbzA1 ASP 169 H 0.01 0.49 -0.35 -0.55 8.40 8.00 2gbzA1 ASP 169 HA 0.10 0.04 0.48 -0.75 4.63 4.50 2gbzA1 ASP 169 HB2 0.08 0.18 0.17 -0.04 2.71 3.09 2gbzA1 ASP 169 HB3 0.20 -0.06 -0.01 -0.04 2.70 2.78 2gbzA1 SER 170 H 0.02 0.46 -0.19 -0.55 8.46 8.21 2gbzA1 SER 170 HA 0.06 -0.00 0.42 -0.75 4.49 4.21 2gbzA1 SER 170 HB2 0.16 0.21 0.17 -0.04 3.95 4.45 2gbzA1 SER 170 HB3 0.39 -0.08 -0.05 -0.04 3.93 4.15 2gbzA1 ILE 171 H -0.36 0.48 -0.20 -0.55 8.25 7.62 2gbzA1 ILE 171 HA -1.01 0.02 0.36 -0.75 4.18 2.80 2gbzA1 ILE 171 HB -0.42 0.14 0.09 -0.04 1.89 1.66 2gbzA1 ILE 171 HG12 -2.36 -0.02 -0.06 -0.04 1.49 -0.99 2gbzA1 ILE 171 HG13 -1.26 0.01 -0.01 -0.04 1.21 -0.09 2gbzA1 ILE 171 HG23 -0.42 -0.00 -0.12 -0.04 0.93 0.34 2gbzA1 ILE 171 HD13 -0.51 -0.01 -0.14 -0.04 0.88 0.18 2gbzA1 ASP 172 H -0.14 0.37 -0.21 -0.55 8.40 7.87 2gbzA1 ASP 172 HA -0.08 0.07 0.43 -0.75 4.63 4.31 2gbzA1 ASP 172 HB2 0.13 0.05 0.17 -0.04 2.71 3.02 2gbzA1 ASP 172 HB3 0.25 -0.00 -0.01 -0.04 2.70 2.90 2gbzA1 GLU 173 H -0.24 0.50 -0.28 -0.55 8.60 8.03 2gbzA1 GLU 173 HA -1.46 0.05 0.40 -0.75 4.29 2.53 2gbzA1 GLU 173 HB2 -0.42 0.18 0.13 -0.04 2.09 1.94 2gbzA1 GLU 173 HB3 -0.15 0.02 0.10 -0.04 1.99 1.91 2gbzA1 GLU 173 HG2 -0.19 -0.03 -0.08 -0.04 2.34 2.00 2gbzA1 GLU 173 HG3 -1.13 0.03 -0.02 -0.04 2.34 1.18 2gbzA1 LEU 174 H -0.09 0.49 -0.14 -0.55 8.37 8.08 2gbzA1 LEU 174 HA 0.18 -0.02 0.43 -0.75 4.35 4.18 2gbzA1 LEU 174 HB2 0.23 -0.07 0.10 -0.04 1.64 1.87 2gbzA1 LEU 174 HB3 0.06 0.15 0.12 -0.04 1.64 1.93 2gbzA1 LEU 174 HG 0.13 0.07 -0.18 -0.04 1.64 1.63 2gbzA1 LEU 174 HD13 0.15 -0.03 0.01 -0.04 0.93 1.02 2gbzA1 LEU 174 HD23 0.38 -0.01 -0.06 -0.04 0.89 1.16 2gbzA1 ARG 175 H -0.08 0.50 -0.20 -0.55 8.46 8.12 2gbzA1 ARG 175 HA -0.01 0.02 0.33 -0.75 4.34 3.93 2gbzA1 ARG 175 HB2 -0.08 0.12 0.15 -0.04 1.90 2.05 2gbzA1 ARG 175 HB3 -0.05 0.11 0.16 -0.04 1.80 1.98 2gbzA1 ARG 175 HG2 -0.02 -0.02 -0.06 -0.04 1.67 1.53 2gbzA1 ARG 175 HG3 -0.03 -0.01 0.06 -0.04 1.67 1.64 2gbzA1 ARG 175 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.09 2gbzA1 ARG 175 HD3 -0.05 0.06 0.01 -0.04 3.22 3.20 2gbzA1 HIS 176 H -0.07 0.41 -0.40 -0.55 8.41 7.80 2gbzA1 HIS 176 HA -0.06 0.03 0.44 -0.75 4.63 4.29 2gbzA1 HIS 176 HB2 -0.10 -0.00 0.08 -0.04 3.26 3.21 2gbzA1 HIS 176 HB3 -0.52 0.13 0.20 -0.04 3.20 2.97 2gbzA1 HIS 176 HD2 -0.91 -0.05 -0.10 -0.04 6.97 5.87 2gbzA1 HIS 176 HE1 0.25 -0.05 -0.06 -0.04 7.75 7.84 2gbzA1 TYR 177 H -0.09 0.51 -0.01 -0.55 8.29 8.15 2gbzA1 TYR 177 HA 0.05 0.03 0.40 -0.75 4.56 4.28 2gbzA1 TYR 177 HB2 0.02 0.06 0.15 -0.04 3.06 3.25 2gbzA1 TYR 177 HB3 0.04 -0.07 -0.04 -0.04 2.98 2.88 2gbzA1 TYR 177 HD2 0.03 -0.02 -0.08 -0.04 7.15 7.04 2gbzA1 TYR 177 HE2 0.02 -0.06 -0.16 -0.04 6.85 6.61 2gbzA1 ARG 178 H 0.06 0.65 -0.26 -0.55 8.46 8.36 2gbzA1 ARG 178 HA 0.06 -0.05 0.35 -0.75 4.34 3.94 2gbzA1 ARG 178 HB2 0.04 0.01 0.05 -0.04 1.90 1.96 2gbzA1 ARG 178 HB3 -0.01 0.18 0.06 -0.04 1.80 1.98 2gbzA1 ARG 178 HG2 -0.01 -0.01 -0.10 -0.04 1.67 1.51 2gbzA1 ARG 178 HG3 0.02 -0.05 0.11 -0.04 1.67 1.71 2gbzA1 ARG 178 HD2 0.03 -0.07 -0.03 -0.04 3.22 3.10 2gbzA1 ARG 178 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 2gbzA1 GLN 179 H -0.15 0.42 -0.39 -0.55 8.47 7.80 2gbzA1 GLN 179 HA -0.19 0.04 0.41 -0.75 4.36 3.86 2gbzA1 GLN 179 HB2 -0.73 0.20 0.11 -0.04 2.15 1.69 2gbzA1 GLN 179 HB3 -0.66 -0.09 0.05 -0.04 2.02 1.28 2gbzA1 GLN 179 HG2 -0.19 -0.07 0.06 -0.04 2.40 2.16 2gbzA1 GLN 179 HG3 -0.17 0.17 0.12 -0.04 2.39 2.47 2gbzA1 GLN 179 HE21 -0.03 -0.06 0.01 -0.04 6.97 6.85 2gbzA1 GLN 179 HE22 -0.07 -0.00 0.01 -0.04 7.69 7.59 2gbzA1 PHE 180 H 0.02 0.48 -0.33 -0.55 8.34 7.97 2gbzA1 PHE 180 HA 0.00 0.13 0.86 -0.75 4.62 4.86 2gbzA1 PHE 180 HB2 0.04 0.08 0.10 -0.04 3.15 3.33 2gbzA1 PHE 180 HB3 0.04 -0.08 0.19 -0.04 3.06 3.17 2gbzA1 PHE 180 HD2 -0.12 0.03 0.01 -0.04 7.28 7.16 2gbzA1 PHE 180 HE2 -0.25 -0.00 -0.03 -0.04 7.38 7.05 2gbzA1 PHE 180 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.24 2gbzA1 MET 181 H 0.05 0.48 -0.31 -0.55 8.47 8.15 2gbzA1 MET 181 HA 0.10 0.15 0.77 -0.75 4.52 4.79 2gbzA1 MET 181 HB2 0.05 0.22 0.09 -0.04 2.15 2.47 2gbzA1 MET 181 HB3 0.06 -0.16 0.04 -0.04 2.03 1.92 2gbzA1 MET 181 HG2 0.09 -0.06 -0.08 -0.04 2.63 2.54 2gbzA1 MET 181 HG3 0.13 0.27 -0.20 -0.04 2.56 2.71 2gbzA1 MET 181 HE3 0.05 -0.03 -0.10 -0.04 2.10 1.98 2gbzA1 GLY 182 H 0.04 0.18 -0.29 -0.55 8.43 7.81 2gbzA1 GLY 182 HA2 0.02 0.10 0.25 -0.51 4.01 3.87 2gbzA1 GLY 182 HA3 0.03 -0.03 0.34 -0.51 4.01 3.84 2gbzA1 THR 183 H 0.02 0.10 0.18 -0.55 8.28 8.03 2gbzA1 THR 183 HA 0.01 0.12 0.37 -0.75 4.39 4.14 2gbzA1 THR 183 HB 0.01 -0.02 0.12 -0.04 4.32 4.39 2gbzA1 THR 183 HG23 0.01 0.01 -0.02 -0.04 1.22 1.17 2gbzA1 LEU 184 H 0.03 0.17 -0.07 -0.55 8.37 7.95 2gbzA1 LEU 184 HA 0.02 0.02 0.38 -0.75 4.35 4.02 2gbzA1 LEU 184 HB2 0.03 -0.07 0.11 -0.04 1.64 1.67 2gbzA1 LEU 184 HB3 0.04 0.16 0.06 -0.04 1.64 1.86 2gbzA1 LEU 184 HG 0.03 0.02 -0.12 -0.04 1.64 1.54 2gbzA1 LEU 184 HD13 0.02 -0.01 0.06 -0.04 0.93 0.96 2gbzA1 LEU 184 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.87 2gbzA1 GLY 185 H 0.03 0.31 -0.72 -0.55 8.43 7.50 2gbzA1 GLY 185 HA2 0.03 -0.05 0.37 -0.51 4.01 3.85 2gbzA1 GLY 185 HA3 0.02 0.11 0.19 -0.51 4.01 3.82 2gbzA1 GLY 186 H 0.01 0.41 -0.61 -0.55 8.43 7.70 2gbzA1 GLY 186 HA2 0.01 0.03 0.12 -0.51 4.01 3.66 2gbzA1 GLY 186 HA3 0.01 0.16 0.55 -0.51 4.01 4.22