============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 25 0.840 77.188 -25.903 -20.845 -99.200 -91.000 PHE 27 1.000 73.810 -31.936 -18.566 -99.200 -91.000 TYR 30 0.840 81.384 -25.817 -17.481 -99.200 -91.000 TRP 31 1.040 80.526 -29.747 -9.445 -99.200 -91.000 TRP6 31 1.020 79.557 -31.423 -8.108 -99.200 -91.000 HIS 33 0.900 76.591 -24.897 -8.216 -99.200 -91.000 TRP 34 1.040 68.552 -27.600 -9.758 -99.200 -91.000 TRP6 34 1.020 66.988 -26.929 -11.375 -99.200 -91.000 TRP 45 1.040 74.310 -24.125 -3.628 -99.200 -91.000 TRP6 45 1.020 74.690 -26.037 -2.308 -99.200 -91.000 HIS 50 0.900 80.531 -33.431 -12.436 -99.200 -91.000 HIS 52 0.900 81.778 -38.485 -15.769 -99.200 -91.000 TYR 58 0.840 70.093 -33.431 -2.590 -99.200 -91.000 PHE 62 1.000 66.069 -25.122 0.241 -99.200 -91.000 TYR 78 0.840 64.172 -33.631 -16.165 -99.200 -91.000 TYR 92 0.840 61.917 -22.831 -6.203 -99.200 -91.000 TYR 93 0.840 66.676 -16.789 -10.683 -99.200 -91.000 TRP 98 1.040 84.914 -26.512 -9.787 -99.200 -91.000 TRP6 98 1.020 84.051 -27.734 -7.981 -99.200 -91.000 TYR 102 0.840 78.795 -18.108 -18.467 -99.200 -91.000 TRP 103 1.040 73.174 -17.637 -11.793 -99.200 -91.000 TRP6 103 1.020 71.984 -17.170 -9.814 -99.200 -91.000 TYR 122 0.840 38.082 -6.543 -20.385 -99.200 -91.000 TYR 145 0.840 47.495 -12.295 -14.866 -99.200 -91.000 PHE 146 1.000 46.350 -18.000 -8.661 -99.200 -91.000 TRP 154 1.040 52.203 -2.767 -26.227 -99.200 -91.000 TRP6 154 1.020 50.031 -1.853 -26.267 -99.200 -91.000 HIS 164 0.900 57.338 3.364 -19.571 -99.200 -91.000 PHE 166 1.000 52.749 1.156 -15.379 -99.200 -91.000 TYR 175 0.840 49.026 -12.379 -9.366 -99.200 -91.000 TRP 188 1.040 46.655 4.352 -33.174 -99.200 -91.000 TRP6 188 1.020 44.811 5.160 -31.945 -99.200 -91.000 HIS 199 0.900 47.811 -17.012 -17.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z3gH1 GLN 3 HA 0.01 -0.03 0.12 -0.75 4.36 3.71 1z3gH1 GLN 3 HB2 0.03 0.04 0.06 -0.04 2.15 2.24 1z3gH1 GLN 3 HB3 0.02 -0.03 0.11 -0.04 2.02 2.08 1z3gH1 GLN 3 HG2 0.00 -0.01 0.01 -0.04 2.40 2.36 1z3gH1 GLN 3 HG3 -0.01 -0.00 0.02 -0.04 2.39 2.36 1z3gH1 GLN 3 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.89 1z3gH1 GLN 3 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 1z3gH1 LEU 4 H 0.06 0.12 0.05 -0.55 8.37 8.05 1z3gH1 LEU 4 HA 0.03 0.27 0.91 -0.75 4.35 4.81 1z3gH1 LEU 4 HB2 0.11 -0.01 0.11 -0.04 1.64 1.81 1z3gH1 LEU 4 HB3 0.08 0.02 0.11 -0.04 1.64 1.81 1z3gH1 LEU 4 HG 0.02 0.13 -0.04 -0.04 1.64 1.71 1z3gH1 LEU 4 HD13 0.09 0.02 -0.07 -0.04 0.93 0.92 1z3gH1 LEU 4 HD23 -0.03 -0.03 -0.15 -0.04 0.89 0.63 1z3gH1 GLN 5 H 0.01 0.46 0.24 -0.55 8.47 8.63 1z3gH1 GLN 5 HA 0.05 0.09 0.81 -0.75 4.36 4.56 1z3gH1 GLN 5 HB2 0.01 0.01 0.08 -0.04 2.15 2.20 1z3gH1 GLN 5 HB3 0.02 -0.01 -0.12 -0.04 2.02 1.87 1z3gH1 GLN 5 HG2 0.02 0.04 -0.47 -0.04 2.40 1.95 1z3gH1 GLN 5 HG3 0.01 -0.01 -0.11 -0.04 2.39 2.24 1z3gH1 GLN 5 HE21 0.04 -0.04 -0.05 -0.04 6.97 6.87 1z3gH1 GLN 5 HE22 0.03 0.05 -0.16 -0.04 7.69 7.57 1z3gH1 GLN 6 H 0.07 0.10 0.25 -0.55 8.47 8.34 1z3gH1 GLN 6 HA 0.08 0.30 0.94 -0.75 4.36 4.93 1z3gH1 GLN 6 HB2 0.11 -0.04 0.04 -0.04 2.15 2.21 1z3gH1 GLN 6 HB3 0.14 0.04 0.18 -0.04 2.02 2.34 1z3gH1 GLN 6 HG2 0.09 0.23 0.08 -0.04 2.40 2.76 1z3gH1 GLN 6 HG3 0.06 -0.12 -0.08 -0.04 2.39 2.22 1z3gH1 GLN 6 HE21 0.30 0.27 0.00 -0.04 6.97 7.50 1z3gH1 GLN 6 HE22 0.36 0.07 0.00 -0.04 7.69 8.08 1z3gH1 PRO 7 HA 0.04 0.10 0.55 -0.51 4.44 4.61 1z3gH1 PRO 7 HB2 0.03 -0.03 0.06 -0.04 2.28 2.29 1z3gH1 PRO 7 HB3 0.04 0.04 0.13 -0.04 2.02 2.19 1z3gH1 PRO 7 HG2 0.07 0.01 0.01 -0.04 2.03 2.07 1z3gH1 PRO 7 HG3 0.07 0.03 0.09 -0.04 2.03 2.17 1z3gH1 PRO 7 HD2 0.11 0.25 0.34 -0.04 3.68 4.34 1z3gH1 PRO 7 HD3 0.07 0.12 0.10 -0.04 3.65 3.90 1z3gH1 GLY 8 H 0.02 0.07 0.14 -0.55 8.43 8.11 1z3gH1 GLY 8 HA2 0.03 0.30 0.45 -0.51 4.01 4.28 1z3gH1 GLY 8 HA3 0.02 0.00 0.28 -0.51 4.01 3.79 1z3gH1 ALA 9 H 0.01 0.13 0.12 -0.55 8.40 8.11 1z3gH1 ALA 9 HA 0.02 0.31 0.89 -0.75 4.34 4.81 1z3gH1 ALA 9 HB3 -0.01 0.00 -0.11 -0.04 1.41 1.25 1z3gH1 GLU 10 H 0.02 0.60 0.24 -0.55 8.60 8.91 1z3gH1 GLU 10 HA 0.01 0.11 0.74 -0.75 4.29 4.39 1z3gH1 GLU 10 HB2 0.00 -0.04 -0.02 -0.04 2.09 1.99 1z3gH1 GLU 10 HB3 -0.00 0.08 0.01 -0.04 1.99 2.04 1z3gH1 GLU 10 HG2 0.02 -0.15 -0.76 -0.04 2.34 1.40 1z3gH1 GLU 10 HG3 -0.00 -0.01 -0.17 -0.04 2.34 2.12 1z3gH1 LEU 11 H 0.03 0.16 0.17 -0.55 8.37 8.18 1z3gH1 LEU 11 HA 0.06 0.23 0.93 -0.75 4.35 4.81 1z3gH1 LEU 11 HB2 0.09 -0.06 0.07 -0.04 1.64 1.70 1z3gH1 LEU 11 HB3 0.08 -0.01 0.08 -0.04 1.64 1.75 1z3gH1 LEU 11 HG 0.30 -0.03 -0.09 -0.04 1.64 1.78 1z3gH1 LEU 11 HD13 0.12 0.04 -0.19 -0.04 0.93 0.85 1z3gH1 LEU 11 HD23 0.24 -0.04 -0.13 -0.04 0.89 0.92 1z3gH1 VAL 12 H 0.07 0.38 0.23 -0.55 8.24 8.37 1z3gH1 VAL 12 HA 0.02 0.11 0.90 -0.75 4.13 4.41 1z3gH1 VAL 12 HB 0.02 -0.06 -0.07 -0.04 2.12 1.97 1z3gH1 VAL 12 HG13 -0.01 0.05 -0.29 -0.04 0.97 0.68 1z3gH1 VAL 12 HG23 -0.00 0.03 -0.44 -0.04 0.95 0.49 1z3gH1 LYS 13 H 0.02 0.11 0.08 -0.55 8.42 8.07 1z3gH1 LYS 13 HA 0.02 0.18 0.42 -0.75 4.32 4.19 1z3gH1 LYS 13 HB2 0.00 -0.09 0.11 -0.04 1.87 1.85 1z3gH1 LYS 13 HB3 0.00 0.11 -0.03 -0.04 1.79 1.83 1z3gH1 LYS 13 HG2 0.01 0.08 0.08 -0.04 1.46 1.59 1z3gH1 LYS 13 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 1z3gH1 LYS 13 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.64 1z3gH1 LYS 13 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 1z3gH1 LYS 13 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1z3gH1 LYS 13 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.93 1z3gH1 PRO 14 HA 0.01 0.16 0.45 -0.51 4.44 4.54 1z3gH1 PRO 14 HB2 0.00 0.01 0.06 -0.04 2.28 2.31 1z3gH1 PRO 14 HB3 0.00 0.03 0.07 -0.04 2.02 2.09 1z3gH1 PRO 14 HG2 0.01 -0.02 0.04 -0.04 2.03 2.02 1z3gH1 PRO 14 HG3 0.02 0.01 -0.02 -0.04 2.03 1.99 1z3gH1 PRO 14 HD2 0.01 0.08 0.06 -0.04 3.68 3.80 1z3gH1 PRO 14 HD3 0.03 0.13 -0.14 -0.04 3.65 3.63 1z3gH1 GLY 15 H -0.01 0.53 0.14 -0.55 8.43 8.54 1z3gH1 GLY 15 HA2 -0.02 0.00 0.30 -0.51 4.01 3.78 1z3gH1 GLY 15 HA3 -0.01 0.09 0.50 -0.51 4.01 4.08 1z3gH1 ALA 16 H -0.01 0.40 -0.58 -0.55 8.40 7.66 1z3gH1 ALA 16 HA -0.02 0.06 0.47 -0.75 4.34 4.09 1z3gH1 ALA 16 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1z3gH1 SER 17 H -0.04 0.24 0.22 -0.55 8.46 8.33 1z3gH1 SER 17 HA -0.06 0.23 0.79 -0.75 4.49 4.70 1z3gH1 SER 17 HB2 -0.05 -0.16 -0.04 -0.04 3.95 3.66 1z3gH1 SER 17 HB3 -0.05 -0.07 -0.02 -0.04 3.93 3.74 1z3gH1 VAL 18 H -0.10 0.47 0.31 -0.55 8.24 8.37 1z3gH1 VAL 18 HA -0.07 0.19 1.10 -0.75 4.13 4.58 1z3gH1 VAL 18 HB -0.12 -0.01 -0.04 -0.04 2.12 1.91 1z3gH1 VAL 18 HG13 -0.07 0.01 -0.16 -0.04 0.97 0.71 1z3gH1 VAL 18 HG23 -0.05 0.00 -0.29 -0.04 0.95 0.58 1z3gH1 LYS 19 H -0.09 0.22 0.18 -0.55 8.42 8.18 1z3gH1 LYS 19 HA -0.13 0.24 0.65 -0.75 4.32 4.32 1z3gH1 LYS 19 HB2 -0.13 -0.01 -0.00 -0.04 1.87 1.69 1z3gH1 LYS 19 HB3 -0.13 0.01 0.01 -0.04 1.79 1.64 1z3gH1 LYS 19 HG2 -0.11 0.02 -0.11 -0.04 1.46 1.21 1z3gH1 LYS 19 HG3 -0.09 -0.01 -0.14 -0.04 1.46 1.17 1z3gH1 LYS 19 HD2 -0.37 0.01 -0.09 -0.04 1.69 1.20 1z3gH1 LYS 19 HD3 -0.38 -0.03 -0.12 -0.04 1.68 1.10 1z3gH1 LYS 19 HE2 -0.10 0.01 -0.12 -0.04 2.99 2.73 1z3gH1 LYS 19 HE3 -0.13 0.00 -0.11 -0.04 2.99 2.71 1z3gH1 LEU 20 H -0.16 0.22 0.24 -0.55 8.37 8.13 1z3gH1 LEU 20 HA 0.02 0.18 0.91 -0.75 4.35 4.71 1z3gH1 LEU 20 HB2 -0.33 -0.01 -0.03 -0.04 1.64 1.23 1z3gH1 LEU 20 HB3 0.04 0.02 0.04 -0.04 1.64 1.69 1z3gH1 LEU 20 HG -0.30 0.10 -0.16 -0.04 1.64 1.24 1z3gH1 LEU 20 HD13 -0.36 0.00 -0.10 -0.04 0.93 0.43 1z3gH1 LEU 20 HD23 -0.10 0.01 -0.22 -0.04 0.89 0.55 1z3gH1 SER 21 H 0.17 0.17 0.18 -0.55 8.46 8.44 1z3gH1 SER 21 HA 0.24 0.28 1.04 -0.75 4.49 5.31 1z3gH1 SER 21 HB2 0.10 0.02 -0.05 -0.04 3.95 3.98 1z3gH1 SER 21 HB3 0.36 -0.02 -0.10 -0.04 3.93 4.12 1z3gH1 CYS 22 H 0.02 0.31 0.29 -0.55 8.50 8.58 1z3gH1 CYS 22 HA 0.02 0.25 0.72 -0.75 4.58 4.82 1z3gH1 CYS 22 HB2 -0.07 0.03 -0.08 -0.04 2.97 2.81 1z3gH1 CYS 22 HB3 -0.11 -0.04 0.09 -0.04 2.97 2.88 1z3gH1 LYS 23 H -0.03 0.48 0.21 -0.55 8.42 8.53 1z3gH1 LYS 23 HA -0.17 0.17 1.00 -0.75 4.32 4.56 1z3gH1 LYS 23 HB2 -0.05 -0.04 0.12 -0.04 1.87 1.86 1z3gH1 LYS 23 HB3 -0.06 0.02 0.08 -0.04 1.79 1.79 1z3gH1 LYS 23 HG2 -0.15 0.03 -0.03 -0.04 1.46 1.27 1z3gH1 LYS 23 HG3 -0.07 -0.08 -0.01 -0.04 1.46 1.26 1z3gH1 LYS 23 HD2 -0.08 -0.06 -0.09 -0.04 1.69 1.42 1z3gH1 LYS 23 HD3 -0.15 0.08 -0.14 -0.04 1.68 1.43 1z3gH1 LYS 23 HE2 -0.11 -0.08 -0.01 -0.04 2.99 2.74 1z3gH1 LYS 23 HE3 -0.16 0.52 0.11 -0.04 2.99 3.41 1z3gH1 ALA 24 H -0.26 0.75 0.36 -0.55 8.40 8.70 1z3gH1 ALA 24 HA -0.04 0.14 1.07 -0.75 4.34 4.75 1z3gH1 ALA 24 HB3 -0.07 -0.01 0.02 -0.04 1.41 1.31 1z3gH1 SER 25 H -0.05 0.29 0.04 -0.55 8.46 8.20 1z3gH1 SER 25 HA -0.15 0.13 0.98 -0.75 4.49 4.69 1z3gH1 SER 25 HB2 -0.06 -0.07 0.08 -0.04 3.95 3.85 1z3gH1 SER 25 HB3 -0.06 0.07 -0.03 -0.04 3.93 3.87 1z3gH1 GLY 26 H -0.10 0.11 0.15 -0.55 8.43 8.05 1z3gH1 GLY 26 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 1z3gH1 GLY 26 HA3 0.01 0.08 0.30 -0.51 4.01 3.89 1z3gH1 TYR 27 H -0.16 0.21 0.01 -0.55 8.29 7.80 1z3gH1 TYR 27 HA -0.00 -0.02 0.11 -0.75 4.56 3.89 1z3gH1 TYR 27 HB2 -0.07 -0.11 0.11 -0.04 3.06 2.95 1z3gH1 TYR 27 HB3 -0.09 0.39 0.55 -0.04 2.98 3.80 1z3gH1 TYR 27 HD2 -0.12 0.17 -0.45 -0.04 7.15 6.72 1z3gH1 TYR 27 HE2 -0.11 0.04 -0.14 -0.04 6.85 6.59 1z3gH1 THR 28 H 0.24 0.15 0.07 -0.55 8.28 8.18 1z3gH1 THR 28 HA 0.07 0.06 0.47 -0.75 4.39 4.23 1z3gH1 THR 28 HB 0.23 -0.04 0.15 -0.04 4.32 4.61 1z3gH1 THR 28 HG23 0.09 -0.01 -0.04 -0.04 1.22 1.22 1z3gH1 PHE 29 H 0.06 0.24 0.31 -0.55 8.34 8.40 1z3gH1 PHE 29 HA -0.17 0.11 0.29 -0.75 4.62 4.11 1z3gH1 PHE 29 HB2 -0.28 0.16 0.18 -0.04 3.15 3.18 1z3gH1 PHE 29 HB3 -0.12 -0.07 0.20 -0.04 3.06 3.03 1z3gH1 PHE 29 HD2 -0.11 -0.03 -0.02 -0.04 7.28 7.08 1z3gH1 PHE 29 HE2 -0.07 -0.04 -0.15 -0.04 7.38 7.07 1z3gH1 PHE 29 HZ -0.07 0.00 -0.04 -0.04 7.32 7.17 1z3gH1 THR 30 H 0.09 0.05 -0.25 -0.55 8.28 7.62 1z3gH1 THR 30 HA -0.33 0.18 0.43 -0.75 4.39 3.92 1z3gH1 THR 30 HB 0.13 -0.04 0.07 -0.04 4.32 4.43 1z3gH1 THR 30 HG23 0.08 0.02 -0.18 -0.04 1.22 1.09 1z3gH1 SER 31 H 0.11 0.46 -0.55 -0.55 8.46 7.93 1z3gH1 SER 31 HA -0.03 0.15 0.87 -0.75 4.49 4.72 1z3gH1 SER 31 HB2 0.35 0.17 0.09 -0.04 3.95 4.52 1z3gH1 SER 31 HB3 -0.06 -0.04 0.04 -0.04 3.93 3.83 1z3gH1 TYR 32 H 0.10 0.32 -0.01 -0.55 8.29 8.15 1z3gH1 TYR 32 HA -0.30 0.01 0.78 -0.75 4.56 4.30 1z3gH1 TYR 32 HB2 -0.06 0.13 0.13 -0.04 3.06 3.22 1z3gH1 TYR 32 HB3 -0.13 0.00 0.05 -0.04 2.98 2.86 1z3gH1 TYR 32 HD2 -0.02 -0.02 -0.11 -0.04 7.15 6.96 1z3gH1 TYR 32 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.74 1z3gH1 TRP 33 H -0.31 0.00 0.22 -0.55 7.97 7.34 1z3gH1 TRP 33 HA -0.54 0.11 0.57 -0.75 4.62 4.01 1z3gH1 TRP 33 HB2 -0.47 -0.17 0.04 -0.04 3.23 2.59 1z3gH1 TRP 33 HB3 -0.58 0.06 -0.10 -0.04 3.23 2.56 1z3gH1 TRP 33 HD1 -1.51 -0.10 0.07 -0.04 7.22 5.64 1z3gH1 TRP 33 HE1 -0.80 0.03 -0.02 -0.04 10.20 9.37 1z3gH1 TRP 33 HE3 -0.22 -0.03 -0.39 -0.04 7.59 6.92 1z3gH1 TRP 33 HZ2 0.14 0.02 -0.06 -0.04 7.44 7.50 1z3gH1 TRP 33 HZ3 -0.02 0.12 -0.38 -0.04 7.13 6.80 1z3gH1 TRP 33 HH2 0.06 0.03 -0.16 -0.04 7.19 7.07 1z3gH1 MET 34 H -0.03 0.26 0.24 -0.55 8.47 8.39 1z3gH1 MET 34 HA -0.14 0.40 1.10 -0.75 4.52 5.13 1z3gH1 MET 34 HB2 -0.17 0.07 0.05 -0.04 2.15 2.05 1z3gH1 MET 34 HB3 -0.10 -0.07 0.22 -0.04 2.03 2.04 1z3gH1 MET 34 HG2 -0.18 -0.02 -0.03 -0.04 2.63 2.36 1z3gH1 MET 34 HG3 -0.50 -0.00 -0.10 -0.04 2.56 1.91 1z3gH1 MET 34 HE3 0.05 0.00 -0.05 -0.04 2.10 2.07 1z3gH1 HIS 35 H -0.08 0.38 0.11 -0.55 8.41 8.27 1z3gH1 HIS 35 HA -0.06 0.34 1.01 -0.75 4.63 5.16 1z3gH1 HIS 35 HB2 -0.16 -0.07 -0.12 -0.04 3.26 2.87 1z3gH1 HIS 35 HB3 0.06 0.04 -0.06 -0.04 3.20 3.19 1z3gH1 HIS 35 HD2 -0.02 -0.05 -0.49 -0.04 6.97 6.36 1z3gH1 HIS 35 HE1 -0.08 -0.01 -0.22 -0.04 7.75 7.39 1z3gH1 TRP 36 H -0.03 0.38 0.32 -0.55 7.97 8.09 1z3gH1 TRP 36 HA -0.11 0.35 0.91 -0.75 4.62 5.01 1z3gH1 TRP 36 HB2 -0.19 -0.13 0.07 -0.04 3.23 2.93 1z3gH1 TRP 36 HB3 -0.07 0.06 -0.03 -0.04 3.23 3.15 1z3gH1 TRP 36 HD1 -0.09 -0.05 -0.20 -0.04 7.22 6.84 1z3gH1 TRP 36 HE1 -0.01 0.04 -0.17 -0.04 10.20 10.03 1z3gH1 TRP 36 HE3 0.01 0.16 -0.06 -0.04 7.59 7.66 1z3gH1 TRP 36 HZ2 -0.01 0.07 -0.48 -0.04 7.44 6.97 1z3gH1 TRP 36 HZ3 0.02 -0.00 -0.23 -0.04 7.13 6.87 1z3gH1 TRP 36 HH2 0.01 -0.01 -0.52 -0.04 7.19 6.62 1z3gH1 VAL 37 H 0.14 0.48 0.05 -0.55 8.24 8.36 1z3gH1 VAL 37 HA -0.01 0.13 0.91 -0.75 4.13 4.40 1z3gH1 VAL 37 HB -0.18 -0.01 -0.12 -0.04 2.12 1.76 1z3gH1 VAL 37 HG13 0.21 0.01 -0.39 -0.04 0.97 0.75 1z3gH1 VAL 37 HG23 -0.08 -0.03 -0.42 -0.04 0.95 0.38 1z3gH1 LYS 38 H 0.02 0.62 0.24 -0.55 8.42 8.75 1z3gH1 LYS 38 HA -0.21 0.17 0.76 -0.75 4.32 4.29 1z3gH1 LYS 38 HB2 0.20 -0.03 -0.03 -0.04 1.87 1.98 1z3gH1 LYS 38 HB3 0.09 0.03 0.13 -0.04 1.79 2.00 1z3gH1 LYS 38 HG2 -0.01 -0.02 -0.48 -0.04 1.46 0.91 1z3gH1 LYS 38 HG3 -0.39 0.07 -0.21 -0.04 1.46 0.88 1z3gH1 LYS 38 HD2 0.52 -0.04 -0.10 -0.04 1.69 2.02 1z3gH1 LYS 38 HD3 0.34 -0.05 -0.10 -0.04 1.68 1.83 1z3gH1 LYS 38 HE2 0.09 -0.02 -0.10 -0.04 2.99 2.93 1z3gH1 LYS 38 HE3 0.02 0.05 -0.21 -0.04 2.99 2.82 1z3gH1 GLN 39 H -0.18 0.70 0.31 -0.55 8.47 8.76 1z3gH1 GLN 39 HA 0.09 0.09 0.90 -0.75 4.36 4.68 1z3gH1 GLN 39 HB2 0.32 -0.15 -0.02 -0.04 2.15 2.25 1z3gH1 GLN 39 HB3 0.24 0.09 0.16 -0.04 2.02 2.46 1z3gH1 GLN 39 HG2 0.20 -0.05 0.01 -0.04 2.40 2.52 1z3gH1 GLN 39 HG3 0.09 0.37 -0.29 -0.04 2.39 2.52 1z3gH1 GLN 39 HE21 0.09 -0.16 -0.15 -0.04 6.97 6.71 1z3gH1 GLN 39 HE22 0.11 0.24 -0.23 -0.04 7.69 7.77 1z3gH1 ARG 40 H 0.04 0.28 0.08 -0.55 8.46 8.31 1z3gH1 ARG 40 HA -0.03 0.07 0.43 -0.75 4.34 4.06 1z3gH1 ARG 40 HB2 0.04 0.12 0.05 -0.04 1.90 2.06 1z3gH1 ARG 40 HB3 0.03 -0.06 0.13 -0.04 1.80 1.85 1z3gH1 ARG 40 HG2 0.03 -0.03 -0.05 -0.04 1.67 1.57 1z3gH1 ARG 40 HG3 0.04 -0.07 -0.00 -0.04 1.67 1.60 1z3gH1 ARG 40 HD2 0.02 0.01 0.13 -0.04 3.22 3.34 1z3gH1 ARG 40 HD3 0.01 0.10 -0.05 -0.04 3.22 3.24 1z3gH1 PRO 41 HA 0.02 0.11 0.44 -0.51 4.44 4.50 1z3gH1 PRO 41 HB2 0.03 -0.29 0.25 -0.04 2.28 2.23 1z3gH1 PRO 41 HB3 0.03 0.06 0.13 -0.04 2.02 2.20 1z3gH1 PRO 41 HG2 0.03 -0.01 0.10 -0.04 2.03 2.10 1z3gH1 PRO 41 HG3 0.03 0.09 0.11 -0.04 2.03 2.21 1z3gH1 PRO 41 HD2 0.03 0.08 0.14 -0.04 3.68 3.89 1z3gH1 PRO 41 HD3 0.02 0.25 0.22 -0.04 3.65 4.10 1z3gH1 GLY 42 H 0.03 0.11 0.04 -0.55 8.43 8.06 1z3gH1 GLY 42 HA2 0.03 0.20 0.63 -0.51 4.01 4.36 1z3gH1 GLY 42 HA3 0.03 -0.02 0.36 -0.51 4.01 3.87 1z3gH1 GLN 43 H 0.04 0.50 -0.52 -0.55 8.47 7.94 1z3gH1 GLN 43 HA 0.04 -0.01 0.43 -0.75 4.36 4.06 1z3gH1 GLN 43 HB2 0.03 -0.01 0.15 -0.04 2.15 2.28 1z3gH1 GLN 43 HB3 0.03 -0.04 -0.66 -0.04 2.02 1.31 1z3gH1 GLN 43 HG2 0.04 -0.05 -0.13 -0.04 2.40 2.21 1z3gH1 GLN 43 HG3 0.05 0.21 -0.39 -0.04 2.39 2.21 1z3gH1 GLN 43 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.93 1z3gH1 GLN 43 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 1z3gH1 GLY 44 H 0.04 0.06 0.11 -0.55 8.43 8.09 1z3gH1 GLY 44 HA2 0.06 -0.03 0.32 -0.51 4.01 3.85 1z3gH1 GLY 44 HA3 0.06 0.04 0.33 -0.51 4.01 3.92 1z3gH1 LEU 45 H 0.10 0.01 0.16 -0.55 8.37 8.09 1z3gH1 LEU 45 HA 0.13 0.27 0.81 -0.75 4.35 4.80 1z3gH1 LEU 45 HB2 0.23 -0.06 -0.12 -0.04 1.64 1.64 1z3gH1 LEU 45 HB3 0.27 0.03 -0.10 -0.04 1.64 1.81 1z3gH1 LEU 45 HG 0.14 -0.06 0.06 -0.04 1.64 1.74 1z3gH1 LEU 45 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.98 1z3gH1 LEU 45 HD23 0.30 0.02 -0.07 -0.04 0.89 1.10 1z3gH1 GLU 46 H 0.14 0.40 0.17 -0.55 8.60 8.76 1z3gH1 GLU 46 HA 0.16 -0.01 0.54 -0.75 4.29 4.23 1z3gH1 GLU 46 HB2 0.17 -0.00 0.02 -0.04 2.09 2.23 1z3gH1 GLU 46 HB3 0.15 0.11 -0.02 -0.04 1.99 2.19 1z3gH1 GLU 46 HG2 0.14 0.28 0.07 -0.04 2.34 2.79 1z3gH1 GLU 46 HG3 0.18 -0.07 -0.04 -0.04 2.34 2.37 1z3gH1 TRP 47 H 0.30 0.12 0.12 -0.55 7.97 7.97 1z3gH1 TRP 47 HA -0.03 0.10 0.57 -0.75 4.62 4.50 1z3gH1 TRP 47 HB2 -0.00 0.03 0.11 -0.04 3.23 3.32 1z3gH1 TRP 47 HB3 -0.00 -0.02 0.09 -0.04 3.23 3.26 1z3gH1 TRP 47 HD1 -0.05 0.03 -0.05 -0.04 7.22 7.11 1z3gH1 TRP 47 HE1 0.50 0.01 -0.13 -0.04 10.20 10.53 1z3gH1 TRP 47 HE3 0.01 -0.03 -0.21 -0.04 7.59 7.32 1z3gH1 TRP 47 HZ2 -0.03 -0.02 -0.20 -0.04 7.44 7.15 1z3gH1 TRP 47 HZ3 0.04 -0.04 -0.31 -0.04 7.13 6.78 1z3gH1 TRP 47 HH2 -0.03 0.12 -0.16 -0.04 7.19 7.07 1z3gH1 ILE 48 H -0.66 0.47 0.42 -0.55 8.25 7.93 1z3gH1 ILE 48 HA -0.87 0.15 0.89 -0.75 4.18 3.60 1z3gH1 ILE 48 HB -0.28 0.01 0.03 -0.04 1.89 1.61 1z3gH1 ILE 48 HG12 -0.71 0.06 -0.13 -0.04 1.49 0.67 1z3gH1 ILE 48 HG13 -0.24 0.01 -0.03 -0.04 1.21 0.92 1z3gH1 ILE 48 HG23 -0.45 -0.01 -0.10 -0.04 0.93 0.34 1z3gH1 ILE 48 HD13 0.13 -0.00 -0.28 -0.04 0.88 0.69 1z3gH1 GLY 49 H -1.17 0.26 0.35 -0.55 8.43 7.32 1z3gH1 GLY 49 HA2 -1.48 0.18 0.53 -0.51 4.01 2.74 1z3gH1 GLY 49 HA3 -0.39 0.05 0.43 -0.51 4.01 3.60 1z3gH1 MET 50 H -0.17 0.37 0.22 -0.55 8.47 8.34 1z3gH1 MET 50 HA -0.03 0.46 0.85 -0.75 4.52 5.05 1z3gH1 MET 50 HB2 -0.06 -0.07 -0.06 -0.04 2.15 1.91 1z3gH1 MET 50 HB3 0.07 0.03 -0.18 -0.04 2.03 1.91 1z3gH1 MET 50 HG2 0.36 0.09 -0.01 -0.04 2.63 3.03 1z3gH1 MET 50 HG3 -0.03 -0.06 -0.15 -0.04 2.56 2.27 1z3gH1 MET 50 HE3 0.12 0.01 -0.14 -0.04 2.10 2.05 1z3gH1 ILE 51 H 0.16 0.41 0.25 -0.55 8.25 8.52 1z3gH1 ILE 51 HA 0.20 0.43 0.86 -0.75 4.18 4.91 1z3gH1 ILE 51 HB 0.08 -0.00 -0.16 -0.04 1.89 1.77 1z3gH1 ILE 51 HG12 0.07 0.00 -0.35 -0.04 1.49 1.17 1z3gH1 ILE 51 HG13 0.01 -0.02 -0.53 -0.04 1.21 0.62 1z3gH1 ILE 51 HG23 0.15 0.01 -0.01 -0.04 0.93 1.04 1z3gH1 ILE 51 HD13 0.06 0.03 -0.36 -0.04 0.88 0.57 1z3gH1 HIS 52 H -0.06 0.48 0.15 -0.55 8.41 8.44 1z3gH1 HIS 52 HA -0.71 0.23 0.89 -0.75 4.63 4.29 1z3gH1 HIS 52 HB2 -2.71 0.04 0.05 -0.04 3.26 0.61 1z3gH1 HIS 52 HB3 -0.71 -0.17 0.21 -0.04 3.20 2.48 1z3gH1 HIS 52 HD2 -2.24 -0.02 -0.04 -0.04 6.97 4.63 1z3gH1 HIS 52 HE1 -0.32 0.30 -0.07 -0.04 7.75 7.62 1z3gH1 PRO 53 HA -0.09 0.05 0.06 -0.51 4.44 3.95 1z3gH1 PRO 53 HB2 -0.56 -0.04 -0.11 -0.04 2.28 1.53 1z3gH1 PRO 53 HB3 -0.64 0.02 -0.01 -0.04 2.02 1.34 1z3gH1 PRO 53 HG2 -0.89 0.37 0.14 -0.04 2.03 1.61 1z3gH1 PRO 53 HG3 -0.52 0.03 0.07 -0.04 2.03 1.57 1z3gH1 PRO 53 HD2 -0.80 0.07 0.00 -0.04 3.68 2.92 1z3gH1 PRO 53 HD3 -0.59 0.17 0.43 -0.04 3.65 3.62 1z3gH1 HIS 54 H 0.36 0.05 -0.45 -0.55 8.41 7.83 1z3gH1 HIS 54 HA -0.03 0.09 0.53 -0.75 4.63 4.47 1z3gH1 HIS 54 HB2 0.00 0.25 0.12 -0.04 3.26 3.59 1z3gH1 HIS 54 HB3 -0.32 -0.14 0.09 -0.04 3.20 2.79 1z3gH1 HIS 54 HD2 -0.02 -0.01 0.01 -0.04 6.97 6.90 1z3gH1 HIS 54 HE1 -0.06 -0.01 -0.04 -0.04 7.75 7.59 1z3gH1 SER 55 H -0.09 0.02 0.04 -0.55 8.46 7.88 1z3gH1 SER 55 HA -0.08 0.22 0.80 -0.75 4.49 4.67 1z3gH1 SER 55 HB2 -0.03 0.03 0.04 -0.04 3.95 3.96 1z3gH1 SER 55 HB3 0.01 0.02 0.03 -0.04 3.93 3.95 1z3gH1 GLY 56 H -0.06 0.67 0.10 -0.55 8.43 8.60 1z3gH1 GLY 56 HA2 -0.00 0.01 0.13 -0.51 4.01 3.64 1z3gH1 GLY 56 HA3 0.00 0.10 0.48 -0.51 4.01 4.08 1z3gH1 SER 57 H -0.04 -0.05 -0.08 -0.55 8.46 7.73 1z3gH1 SER 57 HA 0.06 0.12 0.62 -0.75 4.49 4.53 1z3gH1 SER 57 HB2 0.16 0.10 0.04 -0.04 3.95 4.21 1z3gH1 SER 57 HB3 0.04 -0.00 0.07 -0.04 3.93 4.00 1z3gH1 THR 58 H 0.05 0.16 0.21 -0.55 8.28 8.16 1z3gH1 THR 58 HA 0.01 0.30 1.15 -0.75 4.39 5.10 1z3gH1 THR 58 HB -0.80 -0.06 0.06 -0.04 4.32 3.48 1z3gH1 THR 58 HG23 0.01 0.04 -0.09 -0.04 1.22 1.13 1z3gH1 ASN 59 H -0.17 0.65 0.24 -0.55 8.53 8.71 1z3gH1 ASN 59 HA -0.03 0.08 0.31 -0.75 4.76 4.37 1z3gH1 ASN 59 HB2 0.07 0.10 0.07 -0.04 2.88 3.09 1z3gH1 ASN 59 HB3 0.08 -0.07 0.07 -0.04 2.79 2.83 1z3gH1 ASN 59 HD21 0.10 0.00 -0.11 -0.04 7.03 6.98 1z3gH1 ASN 59 HD22 0.07 -0.03 -0.07 -0.04 7.74 7.67 1z3gH1 TYR 60 H -0.02 0.17 0.06 -0.55 8.29 7.95 1z3gH1 TYR 60 HA -0.18 0.09 0.85 -0.75 4.56 4.56 1z3gH1 TYR 60 HB2 0.06 -0.04 -0.01 -0.04 3.06 3.03 1z3gH1 TYR 60 HB3 0.01 0.12 0.04 -0.04 2.98 3.10 1z3gH1 TYR 60 HD2 -0.02 0.01 -0.05 -0.04 7.15 7.05 1z3gH1 TYR 60 HE2 0.01 -0.05 -0.04 -0.04 6.85 6.72 1z3gH1 ASN 61 H -0.13 0.54 0.13 -0.55 8.53 8.53 1z3gH1 ASN 61 HA 0.46 0.04 0.57 -0.75 4.76 5.07 1z3gH1 ASN 61 HB2 0.41 0.08 0.00 -0.04 2.88 3.33 1z3gH1 ASN 61 HB3 0.13 0.03 0.23 -0.04 2.79 3.14 1z3gH1 ASN 61 HD21 0.28 -0.02 0.03 -0.04 7.03 7.28 1z3gH1 ASN 61 HD22 0.25 0.41 0.10 -0.04 7.74 8.46 1z3gH1 GLU 62 H 0.22 0.18 0.19 -0.55 8.60 8.64 1z3gH1 GLU 62 HA 0.16 0.09 0.34 -0.75 4.29 4.12 1z3gH1 GLU 62 HB2 0.12 -0.00 0.06 -0.04 2.09 2.23 1z3gH1 GLU 62 HB3 0.10 0.03 0.11 -0.04 1.99 2.18 1z3gH1 GLU 62 HG2 0.15 -0.01 0.14 -0.04 2.34 2.58 1z3gH1 GLU 62 HG3 0.10 0.01 0.06 -0.04 2.34 2.47 1z3gH1 LYS 63 H 0.26 0.01 -0.58 -0.55 8.42 7.56 1z3gH1 LYS 63 HA 0.08 0.12 0.48 -0.75 4.32 4.25 1z3gH1 LYS 63 HB2 0.20 -0.03 0.04 -0.04 1.87 2.03 1z3gH1 LYS 63 HB3 0.51 0.03 0.02 -0.04 1.79 2.30 1z3gH1 LYS 63 HG2 -0.23 0.03 -0.15 -0.04 1.46 1.07 1z3gH1 LYS 63 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 1z3gH1 LYS 63 HD2 0.11 -0.02 -0.01 -0.04 1.69 1.73 1z3gH1 LYS 63 HD3 0.32 0.01 -0.03 -0.04 1.68 1.94 1z3gH1 LYS 63 HE2 -0.08 0.03 -0.07 -0.04 2.99 2.83 1z3gH1 LYS 63 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1z3gH1 PHE 64 H 0.37 0.44 -0.11 -0.55 8.34 8.49 1z3gH1 PHE 64 HA -0.02 0.16 0.58 -0.75 4.62 4.59 1z3gH1 PHE 64 HB2 -0.00 0.14 0.14 -0.04 3.15 3.39 1z3gH1 PHE 64 HB3 -0.06 -0.04 0.01 -0.04 3.06 2.93 1z3gH1 PHE 64 HD2 0.03 -0.10 -0.07 -0.04 7.28 7.10 1z3gH1 PHE 64 HE2 0.11 0.01 -0.08 -0.04 7.38 7.37 1z3gH1 PHE 64 HZ 0.08 0.04 -0.08 -0.04 7.32 7.32 1z3gH1 LYS 65 H 0.12 0.22 -0.17 -0.55 8.42 8.03 1z3gH1 LYS 65 HA -0.22 0.00 0.23 -0.75 4.32 3.57 1z3gH1 LYS 65 HB2 0.10 -0.02 0.02 -0.04 1.87 1.94 1z3gH1 LYS 65 HB3 0.04 0.08 0.01 -0.04 1.79 1.88 1z3gH1 LYS 65 HG2 -0.04 0.09 -0.42 -0.04 1.46 1.05 1z3gH1 LYS 65 HG3 0.05 -0.04 -0.03 -0.04 1.46 1.40 1z3gH1 LYS 65 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 1z3gH1 LYS 65 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.58 1z3gH1 LYS 65 HE2 0.09 -0.02 -0.01 -0.04 2.99 3.01 1z3gH1 LYS 65 HE3 0.07 0.02 0.02 -0.04 2.99 3.06 1z3gH1 SER 66 H -0.05 0.06 -0.30 -0.55 8.46 7.62 1z3gH1 SER 66 HA -0.08 0.06 0.45 -0.75 4.49 4.17 1z3gH1 SER 66 HB2 -0.05 -0.00 0.01 -0.04 3.95 3.87 1z3gH1 SER 66 HB3 -0.04 -0.04 0.06 -0.04 3.93 3.87 1z3gH1 LYS 67 H -0.09 0.07 0.06 -0.55 8.42 7.90 1z3gH1 LYS 67 HA -0.08 0.02 0.41 -0.75 4.32 3.92 1z3gH1 LYS 67 HB2 -0.11 -0.04 0.12 -0.04 1.87 1.80 1z3gH1 LYS 67 HB3 -0.09 0.06 0.18 -0.04 1.79 1.90 1z3gH1 LYS 67 HG2 -0.07 -0.04 -0.05 -0.04 1.46 1.26 1z3gH1 LYS 67 HG3 -0.06 -0.04 -0.16 -0.04 1.46 1.16 1z3gH1 LYS 67 HD2 -0.06 -0.09 -0.10 -0.04 1.69 1.40 1z3gH1 LYS 67 HD3 -0.07 0.23 0.07 -0.04 1.68 1.87 1z3gH1 LYS 67 HE2 -0.09 -0.03 -0.01 -0.04 2.99 2.81 1z3gH1 LYS 67 HE3 -0.09 -0.06 -0.06 -0.04 2.99 2.74 1z3gH1 ALA 68 H -0.13 0.39 -0.28 -0.55 8.40 7.83 1z3gH1 ALA 68 HA -0.14 0.45 0.77 -0.75 4.34 4.67 1z3gH1 ALA 68 HB3 -0.09 -0.06 -0.12 -0.04 1.41 1.09 1z3gH1 THR 69 H -0.15 0.31 0.17 -0.55 8.28 8.06 1z3gH1 THR 69 HA -0.11 0.08 0.39 -0.75 4.39 4.00 1z3gH1 THR 69 HB -0.06 -0.14 0.08 -0.04 4.32 4.17 1z3gH1 THR 69 HG23 0.05 -0.00 -0.13 -0.04 1.22 1.09 1z3gH1 LEU 70 H 0.47 0.13 0.05 -0.55 8.37 8.49 1z3gH1 LEU 70 HA 0.07 0.23 0.82 -0.75 4.35 4.72 1z3gH1 LEU 70 HB2 0.13 -0.04 0.01 -0.04 1.64 1.71 1z3gH1 LEU 70 HB3 0.17 0.05 -0.08 -0.04 1.64 1.73 1z3gH1 LEU 70 HG 0.31 -0.07 -0.19 -0.04 1.64 1.66 1z3gH1 LEU 70 HD13 -0.03 -0.04 -0.35 -0.04 0.93 0.47 1z3gH1 LEU 70 HD23 0.17 0.04 -0.09 -0.04 0.89 0.97 1z3gH1 THR 71 H 0.18 0.54 0.29 -0.55 8.28 8.74 1z3gH1 THR 71 HA 0.12 0.16 0.69 -0.75 4.39 4.60 1z3gH1 THR 71 HB 0.22 -0.09 -0.17 -0.04 4.32 4.23 1z3gH1 THR 71 HG23 0.09 0.01 -0.00 -0.04 1.22 1.28 1z3gH1 VAL 72 H 0.13 0.26 0.12 -0.55 8.24 8.21 1z3gH1 VAL 72 HA 0.14 0.09 0.87 -0.75 4.13 4.47 1z3gH1 VAL 72 HB 0.12 0.07 -0.20 -0.04 2.12 2.07 1z3gH1 VAL 72 HG13 0.07 -0.01 -0.08 -0.04 0.97 0.91 1z3gH1 VAL 72 HG23 0.28 0.01 -0.16 -0.04 0.95 1.04 1z3gH1 ASP 73 H 0.01 0.41 -0.05 -0.55 8.40 8.22 1z3gH1 ASP 73 HA 0.07 0.16 0.91 -0.75 4.63 5.02 1z3gH1 ASP 73 HB2 0.25 0.06 -0.06 -0.04 2.71 2.92 1z3gH1 ASP 73 HB3 -0.03 -0.01 0.04 -0.04 2.70 2.67 1z3gH1 LYS 74 H 0.05 0.24 0.04 -0.55 8.42 8.20 1z3gH1 LYS 74 HA 0.12 0.13 0.25 -0.75 4.32 4.07 1z3gH1 LYS 74 HB2 0.03 -0.05 0.17 -0.04 1.87 1.98 1z3gH1 LYS 74 HB3 0.04 0.03 -0.00 -0.04 1.79 1.81 1z3gH1 LYS 74 HG2 0.10 -0.01 0.02 -0.04 1.46 1.53 1z3gH1 LYS 74 HG3 0.15 -0.02 -0.02 -0.04 1.46 1.54 1z3gH1 LYS 74 HD2 -0.00 0.19 0.04 -0.04 1.69 1.87 1z3gH1 LYS 74 HD3 0.01 -0.09 0.05 -0.04 1.68 1.61 1z3gH1 LYS 74 HE2 -0.03 -0.09 0.03 -0.04 2.99 2.86 1z3gH1 LYS 74 HE3 -0.11 0.11 0.10 -0.04 2.99 3.05 1z3gH1 SER 75 H -0.01 0.07 0.00 -0.55 8.46 7.98 1z3gH1 SER 75 HA -0.03 0.07 0.39 -0.75 4.49 4.16 1z3gH1 SER 75 HB2 -0.02 0.05 0.06 -0.04 3.95 4.00 1z3gH1 SER 75 HB3 -0.01 -0.01 0.13 -0.04 3.93 3.99 1z3gH1 SER 76 H -0.07 0.01 -0.28 -0.55 8.46 7.57 1z3gH1 SER 76 HA -0.10 0.13 0.40 -0.75 4.49 4.18 1z3gH1 SER 76 HB2 -0.06 0.04 0.09 -0.04 3.95 3.97 1z3gH1 SER 76 HB3 -0.03 -0.04 0.04 -0.04 3.93 3.86 1z3gH1 SER 77 H -0.29 0.30 -0.39 -0.55 8.46 7.54 1z3gH1 SER 77 HA -1.27 0.00 0.40 -0.75 4.49 2.86 1z3gH1 SER 77 HB2 -0.38 0.12 0.21 -0.04 3.95 3.86 1z3gH1 SER 77 HB3 -0.74 -0.06 0.34 -0.04 3.93 3.43 1z3gH1 THR 78 H -0.35 0.00 -0.28 -0.55 8.28 7.10 1z3gH1 THR 78 HA -0.29 0.33 1.03 -0.75 4.39 4.70 1z3gH1 THR 78 HB -0.42 -0.10 0.01 -0.04 4.32 3.78 1z3gH1 THR 78 HG23 -0.13 0.01 -0.11 -0.04 1.22 0.95 1z3gH1 ALA 79 H -0.33 0.14 0.23 -0.55 8.40 7.90 1z3gH1 ALA 79 HA -0.06 -0.10 0.64 -0.75 4.34 4.08 1z3gH1 ALA 79 HB3 0.19 0.06 0.03 -0.04 1.41 1.64 1z3gH1 TYR 80 H 0.18 0.29 0.07 -0.55 8.29 8.28 1z3gH1 TYR 80 HA 0.16 0.59 1.12 -0.75 4.56 5.67 1z3gH1 TYR 80 HB2 0.03 -0.05 -0.09 -0.04 3.06 2.90 1z3gH1 TYR 80 HB3 -0.03 -0.05 0.03 -0.04 2.98 2.90 1z3gH1 TYR 80 HD2 0.04 0.08 -0.29 -0.04 7.15 6.95 1z3gH1 TYR 80 HE2 0.02 -0.00 -0.15 -0.04 6.85 6.67 1z3gH1 MET 81 H -0.11 0.12 0.23 -0.55 8.47 8.16 1z3gH1 MET 81 HA -0.27 0.31 0.76 -0.75 4.52 4.56 1z3gH1 MET 81 HB2 -1.82 0.07 -0.19 -0.04 2.15 0.17 1z3gH1 MET 81 HB3 -1.29 -0.05 0.03 -0.04 2.03 0.68 1z3gH1 MET 81 HG2 -0.50 0.09 -0.44 -0.04 2.63 1.74 1z3gH1 MET 81 HG3 -0.60 -0.05 -0.14 -0.04 2.56 1.73 1z3gH1 MET 81 HE3 -0.17 -0.02 -0.17 -0.04 2.10 1.70 1z3gH1 GLN 82 H -0.15 0.59 0.26 -0.55 8.47 8.63 1z3gH1 GLN 82 HA -0.15 0.25 0.75 -0.75 4.36 4.45 1z3gH1 GLN 82 HB2 -0.10 -0.02 0.11 -0.04 2.15 2.10 1z3gH1 GLN 82 HB3 -0.10 0.02 -0.14 -0.04 2.02 1.77 1z3gH1 GLN 82 HG2 -0.09 -0.07 -0.11 -0.04 2.40 2.09 1z3gH1 GLN 82 HG3 -0.05 0.03 -0.05 -0.04 2.39 2.28 1z3gH1 GLN 82 HE21 -0.04 -0.01 -0.08 -0.04 6.97 6.80 1z3gH1 GLN 82 HE22 -0.03 -0.00 -0.09 -0.04 7.69 7.52 1z3gH1 LEU 83 H -0.15 0.63 0.34 -0.55 8.37 8.64 1z3gH1 LEU 83 HA -0.13 0.34 0.90 -0.75 4.35 4.71 1z3gH1 LEU 83 HB2 -0.17 -0.13 0.17 -0.04 1.64 1.47 1z3gH1 LEU 83 HB3 -0.14 0.02 -0.03 -0.04 1.64 1.45 1z3gH1 LEU 83 HG -0.31 0.07 -0.30 -0.04 1.64 1.06 1z3gH1 LEU 83 HD13 -0.56 -0.01 -0.13 -0.04 0.93 0.19 1z3gH1 LEU 83 HD23 -0.20 0.04 -0.20 -0.04 0.89 0.49 1z3gH1 SER 84 H -0.09 0.69 0.21 -0.55 8.46 8.72 1z3gH1 SER 84 HA -0.06 0.01 0.64 -0.75 4.49 4.32 1z3gH1 SER 84 HB2 -0.05 -0.04 -0.01 -0.04 3.95 3.81 1z3gH1 SER 84 HB3 -0.07 -0.03 -0.01 -0.04 3.93 3.78 1z3gH1 SER 85 H -0.04 0.15 0.08 -0.55 8.46 8.10 1z3gH1 SER 85 HA -0.03 0.26 0.30 -0.75 4.49 4.27 1z3gH1 SER 85 HB2 -0.04 0.03 0.08 -0.04 3.95 3.98 1z3gH1 SER 85 HB3 -0.03 -0.03 0.12 -0.04 3.93 3.95 1z3gH1 LEU 86 H -0.03 0.52 -0.10 -0.55 8.37 8.22 1z3gH1 LEU 86 HA -0.03 0.09 0.14 -0.75 4.35 3.80 1z3gH1 LEU 86 HB2 -0.02 0.07 -0.13 -0.04 1.64 1.52 1z3gH1 LEU 86 HB3 -0.00 -0.03 -0.24 -0.04 1.64 1.32 1z3gH1 LEU 86 HG -0.05 0.05 -0.24 -0.04 1.64 1.36 1z3gH1 LEU 86 HD13 -0.07 0.01 -0.11 -0.04 0.93 0.73 1z3gH1 LEU 86 HD23 -0.02 -0.02 -0.18 -0.04 0.89 0.64 1z3gH1 THR 87 H 0.00 0.23 0.16 -0.55 8.28 8.13 1z3gH1 THR 87 HA 0.01 0.17 0.78 -0.75 4.39 4.59 1z3gH1 THR 87 HB -0.00 -0.00 0.15 -0.04 4.32 4.42 1z3gH1 THR 87 HG23 -0.02 0.07 -0.14 -0.04 1.22 1.09 1z3gH1 SER 88 H 0.02 0.20 0.16 -0.55 8.46 8.29 1z3gH1 SER 88 HA 0.04 0.12 0.41 -0.75 4.49 4.30 1z3gH1 SER 88 HB2 0.03 0.05 -0.03 -0.04 3.95 3.96 1z3gH1 SER 88 HB3 0.04 0.10 0.18 -0.04 3.93 4.21 1z3gH1 GLU 89 H 0.02 0.01 -0.41 -0.55 8.60 7.66 1z3gH1 GLU 89 HA 0.02 0.10 0.38 -0.75 4.29 4.05 1z3gH1 GLU 89 HB2 0.00 -0.09 0.05 -0.04 2.09 2.01 1z3gH1 GLU 89 HB3 -0.01 0.06 -0.07 -0.04 1.99 1.94 1z3gH1 GLU 89 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.30 1z3gH1 GLU 89 HG3 0.01 0.05 0.07 -0.04 2.34 2.43 1z3gH1 ASP 90 H 0.05 0.57 -0.47 -0.55 8.40 8.00 1z3gH1 ASP 90 HA 0.14 0.19 0.72 -0.75 4.63 4.92 1z3gH1 ASP 90 HB2 0.06 0.01 -0.07 -0.04 2.71 2.67 1z3gH1 ASP 90 HB3 0.14 -0.00 0.01 -0.04 2.70 2.80 1z3gH1 SER 91 H 0.07 0.32 -0.10 -0.55 8.46 8.20 1z3gH1 SER 91 HA 0.11 0.02 0.44 -0.75 4.49 4.31 1z3gH1 SER 91 HB2 0.05 0.15 0.27 -0.04 3.95 4.38 1z3gH1 SER 91 HB3 0.05 0.06 0.10 -0.04 3.93 4.10 1z3gH1 ALA 92 H 0.12 0.29 0.35 -0.55 8.40 8.61 1z3gH1 ALA 92 HA -0.04 0.02 0.40 -0.75 4.34 3.96 1z3gH1 ALA 92 HB3 -0.23 0.10 -0.24 -0.04 1.41 1.00 1z3gH1 VAL 93 H -0.16 0.64 0.31 -0.55 8.24 8.48 1z3gH1 VAL 93 HA -0.09 0.13 0.95 -0.75 4.13 4.37 1z3gH1 VAL 93 HB -0.20 0.02 0.20 -0.04 2.12 2.10 1z3gH1 VAL 93 HG13 -0.38 -0.00 -0.21 -0.04 0.97 0.34 1z3gH1 VAL 93 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.87 1z3gH1 TYR 94 H 0.06 0.94 0.27 -0.55 8.29 9.02 1z3gH1 TYR 94 HA -0.01 0.17 1.07 -0.75 4.56 5.04 1z3gH1 TYR 94 HB2 0.04 0.00 0.12 -0.04 3.06 3.18 1z3gH1 TYR 94 HB3 0.13 -0.03 -0.06 -0.04 2.98 2.98 1z3gH1 TYR 94 HD2 0.02 0.01 -0.14 -0.04 7.15 7.00 1z3gH1 TYR 94 HE2 0.07 0.04 -0.06 -0.04 6.85 6.85 1z3gH1 TYR 95 H 0.20 0.68 0.32 -0.55 8.29 8.93 1z3gH1 TYR 95 HA 0.13 0.07 0.72 -0.75 4.56 4.72 1z3gH1 TYR 95 HB2 -0.12 -0.03 0.02 -0.04 3.06 2.90 1z3gH1 TYR 95 HB3 -0.06 -0.03 0.09 -0.04 2.98 2.94 1z3gH1 TYR 95 HD2 0.25 0.00 -0.19 -0.04 7.15 7.17 1z3gH1 TYR 95 HE2 0.17 0.03 -0.13 -0.04 6.85 6.89 1z3gH1 CYS 96 H 0.01 0.22 0.23 -0.55 8.50 8.41 1z3gH1 CYS 96 HA -0.67 0.31 0.90 -0.75 4.58 4.36 1z3gH1 CYS 96 HB2 -0.22 -0.05 -0.08 -0.04 2.97 2.58 1z3gH1 CYS 96 HB3 -0.20 -0.07 0.00 -0.04 2.97 2.66 1z3gH1 ALA 97 H -0.43 0.33 0.29 -0.55 8.40 8.05 1z3gH1 ALA 97 HA -0.24 0.25 0.64 -0.75 4.34 4.23 1z3gH1 ALA 97 HB3 -0.59 -0.03 -0.26 -0.04 1.41 0.49 1z3gH1 ARG 98 H 0.00 0.03 0.21 -0.55 8.46 8.14 1z3gH1 ARG 98 HA 0.06 0.38 1.13 -0.75 4.34 5.16 1z3gH1 ARG 98 HB2 0.00 0.27 0.16 -0.04 1.90 2.29 1z3gH1 ARG 98 HB3 0.01 -0.10 -0.06 -0.04 1.80 1.61 1z3gH1 ARG 98 HG2 -0.15 0.02 -0.02 -0.04 1.67 1.48 1z3gH1 ARG 98 HG3 -0.02 0.02 -0.21 -0.04 1.67 1.42 1z3gH1 ARG 98 HD2 -0.48 0.02 -0.07 -0.04 3.22 2.65 1z3gH1 ARG 98 HD3 -0.04 0.11 -0.02 -0.04 3.22 3.24 1z3gH1 GLY 99 H 0.14 0.84 0.14 -0.55 8.43 9.00 1z3gH1 GLY 99 HA2 0.03 -0.11 0.42 -0.51 4.01 3.84 1z3gH1 GLY 99 HA3 0.09 0.03 0.26 -0.51 4.01 3.89 1z3gH1 TRP 100 H -0.21 0.14 0.17 -0.55 7.97 7.51 1z3gH1 TRP 100 HA 0.03 0.05 0.28 -0.75 4.62 4.22 1z3gH1 TRP 100 HB2 0.02 -0.02 0.10 -0.04 3.23 3.29 1z3gH1 TRP 100 HB3 -0.01 0.06 0.03 -0.04 3.23 3.27 1z3gH1 TRP 100 HD1 0.02 0.02 0.05 -0.04 7.22 7.27 1z3gH1 TRP 100 HE1 0.11 0.03 0.04 -0.04 10.20 10.34 1z3gH1 TRP 100 HE3 -0.11 0.04 -0.00 -0.04 7.59 7.48 1z3gH1 TRP 100 HZ2 0.34 0.02 0.00 -0.04 7.44 7.76 1z3gH1 TRP 100 HZ3 -0.38 0.02 -0.05 -0.04 7.13 6.68 1z3gH1 TRP 100 HH2 0.14 0.01 -0.03 -0.04 7.19 7.27 1z3gH1 ASP 101 H 0.19 -0.00 -0.28 -0.55 8.40 7.76 1z3gH1 ASP 101 HA 0.07 0.06 0.40 -0.75 4.63 4.40 1z3gH1 ASP 101 HB2 0.05 0.03 0.01 -0.04 2.71 2.76 1z3gH1 ASP 101 HB3 -0.03 0.02 -0.13 -0.04 2.70 2.52 1z3gH1 VAL 102 H 0.06 0.50 -0.24 -0.55 8.24 8.01 1z3gH1 VAL 102 HA -0.09 -0.10 0.15 -0.75 4.13 3.33 1z3gH1 VAL 102 HB 0.01 0.22 0.24 -0.04 2.12 2.54 1z3gH1 VAL 102 HG13 0.07 -0.04 -0.07 -0.04 0.97 0.89 1z3gH1 VAL 102 HG23 -0.50 0.01 -0.24 -0.04 0.95 0.18 1z3gH1 ALA 103 H 0.04 0.04 0.21 -0.55 8.40 8.15 1z3gH1 ALA 103 HA 0.17 0.21 0.84 -0.75 4.34 4.80 1z3gH1 ALA 103 HB3 -0.41 0.02 -0.18 -0.04 1.41 0.80 1z3gH1 TYR 104 H -0.13 0.13 0.14 -0.55 8.29 7.88 1z3gH1 TYR 104 HA 0.08 0.03 0.38 -0.75 4.56 4.29 1z3gH1 TYR 104 HB2 -0.03 0.09 0.13 -0.04 3.06 3.21 1z3gH1 TYR 104 HB3 0.01 0.04 0.14 -0.04 2.98 3.13 1z3gH1 TYR 104 HD2 -0.09 0.04 -0.02 -0.04 7.15 7.04 1z3gH1 TYR 104 HE2 -0.04 -0.00 -0.02 -0.04 6.85 6.75 1z3gH1 TRP 105 H 0.39 0.00 0.05 -0.55 7.97 7.87 1z3gH1 TRP 105 HA -0.00 0.17 0.32 -0.75 4.62 4.35 1z3gH1 TRP 105 HB2 -0.08 -0.06 0.13 -0.04 3.23 3.17 1z3gH1 TRP 105 HB3 -0.07 0.12 0.08 -0.04 3.23 3.32 1z3gH1 TRP 105 HD1 -0.08 -0.27 -0.31 -0.04 7.22 6.53 1z3gH1 TRP 105 HE1 -0.09 0.35 -0.21 -0.04 10.20 10.20 1z3gH1 TRP 105 HE3 -0.76 0.08 -0.04 -0.04 7.59 6.82 1z3gH1 TRP 105 HZ2 -0.05 0.02 -0.08 -0.04 7.44 7.28 1z3gH1 TRP 105 HZ3 -0.33 0.01 -0.10 -0.04 7.13 6.67 1z3gH1 TRP 105 HH2 -0.03 -0.06 -0.11 -0.04 7.19 6.95 1z3gH1 GLY 106 H 0.09 0.16 0.21 -0.55 8.43 8.34 1z3gH1 GLY 106 HA2 0.13 0.36 0.65 -0.51 4.01 4.64 1z3gH1 GLY 106 HA3 0.11 -0.10 0.39 -0.51 4.01 3.90 1z3gH1 GLN 107 H 0.15 0.11 0.20 -0.55 8.47 8.39 1z3gH1 GLN 107 HA 0.34 0.21 0.84 -0.75 4.36 5.00 1z3gH1 GLN 107 HB2 0.12 -0.01 0.12 -0.04 2.15 2.33 1z3gH1 GLN 107 HB3 0.13 0.04 0.18 -0.04 2.02 2.34 1z3gH1 GLN 107 HG2 0.12 -0.02 0.03 -0.04 2.40 2.49 1z3gH1 GLN 107 HG3 0.15 0.07 -0.19 -0.04 2.39 2.38 1z3gH1 GLN 107 HE21 0.05 -0.02 -0.00 -0.04 6.97 6.95 1z3gH1 GLN 107 HE22 0.07 0.00 0.02 -0.04 7.69 7.73 1z3gH1 GLY 108 H 0.21 -0.14 -0.18 -0.55 8.43 7.78 1z3gH1 GLY 108 HA2 0.08 0.19 0.53 -0.51 4.01 4.30 1z3gH1 GLY 108 HA3 -0.32 -0.03 -0.12 -0.51 4.01 3.02 1z3gH1 THR 109 H 0.13 0.08 0.20 -0.55 8.28 8.14 1z3gH1 THR 109 HA 0.05 0.19 0.45 -0.75 4.39 4.34 1z3gH1 THR 109 HB 0.10 -0.05 -0.07 -0.04 4.32 4.25 1z3gH1 THR 109 HG23 0.05 -0.02 -0.45 -0.04 1.22 0.76 1z3gH1 LEU 110 H 0.03 0.74 0.23 -0.55 8.37 8.83 1z3gH1 LEU 110 HA 0.02 0.10 0.90 -0.75 4.35 4.61 1z3gH1 LEU 110 HB2 -0.00 0.12 0.20 -0.04 1.64 1.91 1z3gH1 LEU 110 HB3 0.00 -0.11 0.25 -0.04 1.64 1.74 1z3gH1 LEU 110 HG -0.02 0.02 -0.07 -0.04 1.64 1.53 1z3gH1 LEU 110 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1z3gH1 LEU 110 HD23 -0.01 0.00 -0.34 -0.04 0.89 0.51 1z3gH1 VAL 111 H 0.12 0.94 0.37 -0.55 8.24 9.13 1z3gH1 VAL 111 HA 0.06 0.12 0.84 -0.75 4.13 4.39 1z3gH1 VAL 111 HB 0.35 0.12 0.20 -0.04 2.12 2.75 1z3gH1 VAL 111 HG13 0.07 -0.03 -0.31 -0.04 0.97 0.66 1z3gH1 VAL 111 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.76 1z3gH1 THR 112 H 0.04 0.89 0.39 -0.55 8.28 9.05 1z3gH1 THR 112 HA 0.04 0.11 0.84 -0.75 4.39 4.63 1z3gH1 THR 112 HB 0.01 -0.05 0.07 -0.04 4.32 4.30 1z3gH1 THR 112 HG23 -0.05 -0.00 -0.14 -0.04 1.22 0.99 1z3gH1 VAL 113 H 0.07 0.20 0.05 -0.55 8.24 8.01 1z3gH1 VAL 113 HA 0.06 0.33 0.87 -0.75 4.13 4.63 1z3gH1 VAL 113 HB 0.05 -0.13 -0.20 -0.04 2.12 1.79 1z3gH1 VAL 113 HG13 0.03 -0.02 -0.45 -0.04 0.97 0.49 1z3gH1 VAL 113 HG23 0.05 0.05 -0.33 -0.04 0.95 0.68 1z3gH1 SER 114 H 0.09 0.66 0.08 -0.55 8.46 8.74 1z3gH1 SER 114 HA 0.08 -0.04 0.47 -0.75 4.49 4.25 1z3gH1 SER 114 HB2 0.24 0.13 -0.21 -0.04 3.95 4.07 1z3gH1 SER 114 HB3 0.41 0.07 -0.25 -0.04 3.93 4.12 1z3gH1 ALA 115 H 0.01 0.07 0.13 -0.55 8.40 8.07 1z3gH1 ALA 115 HA 0.00 0.08 0.55 -0.75 4.34 4.22 1z3gH1 ALA 115 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.43 1z3gH1 ALA 116 H -0.12 -0.05 -0.01 -0.55 8.40 7.68 1z3gH1 ALA 116 HA -0.21 -0.06 0.32 -0.75 4.34 3.63 1z3gH1 ALA 116 HB3 -0.73 0.02 0.02 -0.04 1.41 0.68 1z3gH1 LYS 117 H -0.13 -0.02 0.13 -0.55 8.42 7.85 1z3gH1 LYS 117 HA -0.00 0.10 0.52 -0.75 4.32 4.19 1z3gH1 LYS 117 HB2 -0.04 0.01 0.07 -0.04 1.87 1.88 1z3gH1 LYS 117 HB3 0.00 0.00 0.14 -0.04 1.79 1.90 1z3gH1 LYS 117 HG2 -0.04 -0.03 0.06 -0.04 1.46 1.40 1z3gH1 LYS 117 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.42 1z3gH1 LYS 117 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.68 1z3gH1 LYS 117 HD3 0.00 0.03 0.08 -0.04 1.68 1.75 1z3gH1 LYS 117 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1z3gH1 LYS 117 HE3 -0.01 0.07 0.00 -0.04 2.99 3.01 1z3gH1 THR 118 H 0.07 0.05 0.15 -0.55 8.28 8.00 1z3gH1 THR 118 HA 0.27 0.07 0.41 -0.75 4.39 4.38 1z3gH1 THR 118 HB 0.22 -0.04 0.04 -0.04 4.32 4.49 1z3gH1 THR 118 HG23 0.10 0.02 0.08 -0.04 1.22 1.38 1z3gH1 THR 119 H 0.28 0.08 0.16 -0.55 8.28 8.26 1z3gH1 THR 119 HA 0.10 0.17 0.63 -0.75 4.39 4.53 1z3gH1 THR 119 HB 0.12 -0.19 -0.09 -0.04 4.32 4.13 1z3gH1 THR 119 HG23 0.06 0.11 -0.01 -0.04 1.22 1.34 1z3gH1 PRO 120 HA 0.11 0.05 0.65 -0.51 4.44 4.73 1z3gH1 PRO 120 HB2 0.03 0.12 -0.01 -0.04 2.28 2.39 1z3gH1 PRO 120 HB3 0.09 -0.01 0.10 -0.04 2.02 2.16 1z3gH1 PRO 120 HG2 0.04 0.06 0.05 -0.04 2.03 2.14 1z3gH1 PRO 120 HG3 0.05 0.01 0.06 -0.04 2.03 2.10 1z3gH1 PRO 120 HD2 0.07 0.11 0.22 -0.04 3.68 4.04 1z3gH1 PRO 120 HD3 0.09 0.09 0.06 -0.04 3.65 3.85 1z3gH1 PRO 121 HA 0.03 0.26 0.17 -0.51 4.44 4.39 1z3gH1 PRO 121 HB2 -0.15 -0.03 -0.28 -0.04 2.28 1.78 1z3gH1 PRO 121 HB3 -0.34 0.01 -0.16 -0.04 2.02 1.49 1z3gH1 PRO 121 HG2 -0.10 -0.01 -0.09 -0.04 2.03 1.78 1z3gH1 PRO 121 HG3 -0.19 -0.00 -0.11 -0.04 2.03 1.69 1z3gH1 PRO 121 HD2 -0.00 0.07 0.16 -0.04 3.68 3.86 1z3gH1 PRO 121 HD3 -0.30 0.11 0.17 -0.04 3.65 3.59 1z3gH1 SER 122 H 0.03 0.60 0.17 -0.55 8.46 8.72 1z3gH1 SER 122 HA -0.16 0.11 0.90 -0.75 4.49 4.59 1z3gH1 SER 122 HB2 0.06 0.16 0.14 -0.04 3.95 4.27 1z3gH1 SER 122 HB3 0.11 -0.09 0.12 -0.04 3.93 4.03 1z3gH1 VAL 123 H -0.26 0.18 0.05 -0.55 8.24 7.67 1z3gH1 VAL 123 HA -0.11 0.33 0.88 -0.75 4.13 4.47 1z3gH1 VAL 123 HB -0.16 -0.02 0.07 -0.04 2.12 1.96 1z3gH1 VAL 123 HG13 -0.12 -0.01 -0.21 -0.04 0.97 0.58 1z3gH1 VAL 123 HG23 -0.13 -0.01 -0.18 -0.04 0.95 0.59 1z3gH1 TYR 124 H 0.10 0.71 0.36 -0.55 8.29 8.90 1z3gH1 TYR 124 HA 0.01 0.23 0.90 -0.75 4.56 4.94 1z3gH1 TYR 124 HB2 0.02 -0.06 0.06 -0.04 3.06 3.04 1z3gH1 TYR 124 HB3 0.02 0.04 -0.02 -0.04 2.98 2.98 1z3gH1 TYR 124 HD2 0.02 0.03 -0.07 -0.04 7.15 7.09 1z3gH1 TYR 124 HE2 0.02 0.01 -0.06 -0.04 6.85 6.77 1z3gH1 PRO 125 HA 0.08 0.07 0.59 -0.51 4.44 4.66 1z3gH1 PRO 125 HB2 0.09 -0.02 -0.03 -0.04 2.28 2.29 1z3gH1 PRO 125 HB3 0.05 0.08 -0.03 -0.04 2.02 2.08 1z3gH1 PRO 125 HG2 0.09 0.00 0.14 -0.04 2.03 2.22 1z3gH1 PRO 125 HG3 0.05 0.08 0.07 -0.04 2.03 2.19 1z3gH1 PRO 125 HD2 0.16 0.09 0.20 -0.04 3.68 4.08 1z3gH1 PRO 125 HD3 0.04 0.23 0.16 -0.04 3.65 4.03 1z3gH1 LEU 126 H 0.12 0.46 0.01 -0.55 8.37 8.42 1z3gH1 LEU 126 HA 0.07 0.18 0.95 -0.75 4.35 4.80 1z3gH1 LEU 126 HB2 0.10 -0.19 0.04 -0.04 1.64 1.54 1z3gH1 LEU 126 HB3 0.05 0.03 -0.08 -0.04 1.64 1.60 1z3gH1 LEU 126 HG 0.10 0.04 -0.32 -0.04 1.64 1.41 1z3gH1 LEU 126 HD13 0.08 -0.01 -0.17 -0.04 0.93 0.79 1z3gH1 LEU 126 HD23 0.04 0.02 -0.11 -0.04 0.89 0.81 1z3gH1 ALA 127 H 0.07 0.28 0.16 -0.55 8.40 8.37 1z3gH1 ALA 127 HA -0.04 0.17 0.82 -0.75 4.34 4.54 1z3gH1 ALA 127 HB3 0.18 -0.02 0.01 -0.04 1.41 1.54 1z3gH1 PRO 128 HA 0.04 0.12 0.36 -0.51 4.44 4.44 1z3gH1 PRO 128 HB2 0.08 -0.04 -0.09 -0.04 2.28 2.19 1z3gH1 PRO 128 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 1z3gH1 PRO 128 HG2 0.16 -0.03 0.05 -0.04 2.03 2.17 1z3gH1 PRO 128 HG3 -0.02 0.24 0.14 -0.04 2.03 2.35 1z3gH1 PRO 128 HD2 0.10 0.05 0.18 -0.04 3.68 3.97 1z3gH1 PRO 128 HD3 -0.12 0.25 0.27 -0.04 3.65 4.02 1z3gH1 GLY 129 H 0.16 0.01 -0.17 -0.55 8.43 7.88 1z3gH1 GLY 129 HA2 0.10 -0.05 0.36 -0.51 4.01 3.91 1z3gH1 GLY 129 HA3 0.07 0.24 0.65 -0.51 4.01 4.46 1z3gH1 SER 130 H 0.14 0.05 0.15 -0.55 8.46 8.26 1z3gH1 SER 130 HA 0.16 -0.05 0.40 -0.75 4.49 4.24 1z3gH1 SER 130 HB2 -0.02 0.06 0.04 -0.04 3.95 3.99 1z3gH1 SER 130 HB3 -0.02 -0.00 0.16 -0.04 3.93 4.03 1z3gH1 ALA 131 H 0.09 0.05 0.22 -0.55 8.40 8.21 1z3gH1 ALA 131 HA 0.04 -0.02 0.27 -0.75 4.34 3.89 1z3gH1 ALA 131 HB3 0.02 0.08 0.20 -0.04 1.41 1.66 1z3gH1 ALA 132 H 0.07 -0.02 0.03 -0.55 8.40 7.94 1z3gH1 ALA 132 HA 0.04 0.11 0.62 -0.75 4.34 4.35 1z3gH1 ALA 132 HB3 0.05 -0.08 -0.10 -0.04 1.41 1.25 1z3gH1 GLN 133 H 0.06 0.02 0.08 -0.55 8.47 8.08 1z3gH1 GLN 133 HA 0.03 0.16 0.81 -0.75 4.36 4.59 1z3gH1 GLN 133 HB2 0.03 -0.06 0.11 -0.04 2.15 2.19 1z3gH1 GLN 133 HB3 0.02 0.02 -0.09 -0.04 2.02 1.93 1z3gH1 GLN 133 HG2 0.01 0.01 0.01 -0.04 2.40 2.40 1z3gH1 GLN 133 HG3 0.02 0.05 0.06 -0.04 2.39 2.47 1z3gH1 GLN 133 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1z3gH1 GLN 133 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1z3gH1 THR 134 H 0.02 0.21 0.15 -0.55 8.28 8.11 1z3gH1 THR 134 HA 0.03 0.15 0.83 -0.75 4.39 4.65 1z3gH1 THR 134 HB 0.02 -0.03 -0.01 -0.04 4.32 4.26 1z3gH1 THR 134 HG23 0.02 0.03 -0.16 -0.04 1.22 1.07 1z3gH1 ASN 135 H 0.03 0.28 0.08 -0.55 8.53 8.37 1z3gH1 ASN 135 HA 0.01 -0.00 0.23 -0.75 4.76 4.24 1z3gH1 ASN 135 HB2 0.01 0.10 -0.21 -0.04 2.88 2.74 1z3gH1 ASN 135 HB3 0.00 0.10 0.01 -0.04 2.79 2.86 1z3gH1 ASN 135 HD21 0.01 -0.06 0.09 -0.04 7.03 7.02 1z3gH1 ASN 135 HD22 0.01 0.45 0.30 -0.04 7.74 8.45 1z3gH1 SER 136 H 0.01 0.17 0.11 -0.55 8.46 8.20 1z3gH1 SER 136 HA 0.01 0.04 0.54 -0.75 4.49 4.33 1z3gH1 SER 136 HB2 0.00 0.02 0.16 -0.04 3.95 4.09 1z3gH1 SER 136 HB3 0.00 0.00 0.11 -0.04 3.93 4.00 1z3gH1 MET 137 H 0.00 0.08 -0.32 -0.55 8.47 7.68 1z3gH1 MET 137 HA -0.00 0.12 0.98 -0.75 4.52 4.86 1z3gH1 MET 137 HB2 -0.02 -0.07 -0.02 -0.04 2.15 2.01 1z3gH1 MET 137 HB3 -0.04 0.09 -0.21 -0.04 2.03 1.83 1z3gH1 MET 137 HG2 -0.01 -0.09 -0.37 -0.04 2.63 2.11 1z3gH1 MET 137 HG3 -0.02 -0.00 -0.15 -0.04 2.56 2.35 1z3gH1 MET 137 HE3 -0.03 0.00 -0.11 -0.04 2.10 1.92 1z3gH1 VAL 138 H 0.01 0.45 0.15 -0.55 8.24 8.30 1z3gH1 VAL 138 HA -0.00 0.07 0.62 -0.75 4.13 4.07 1z3gH1 VAL 138 HB -0.04 -0.02 0.03 -0.04 2.12 2.05 1z3gH1 VAL 138 HG13 0.01 0.02 -0.08 -0.04 0.97 0.89 1z3gH1 VAL 138 HG23 0.17 0.01 0.02 -0.04 0.95 1.11 1z3gH1 THR 139 H -0.07 0.15 0.18 -0.55 8.28 7.99 1z3gH1 THR 139 HA -0.20 0.39 1.10 -0.75 4.39 4.94 1z3gH1 THR 139 HB -0.06 -0.02 0.04 -0.04 4.32 4.24 1z3gH1 THR 139 HG23 -0.10 0.00 -0.12 -0.04 1.22 0.97 1z3gH1 LEU 140 H -0.30 0.45 0.32 -0.55 8.37 8.29 1z3gH1 LEU 140 HA -0.22 0.13 0.94 -0.75 4.35 4.44 1z3gH1 LEU 140 HB2 -0.52 0.04 -0.01 -0.04 1.64 1.11 1z3gH1 LEU 140 HB3 -0.32 0.07 -0.06 -0.04 1.64 1.29 1z3gH1 LEU 140 HG -0.67 -0.06 -0.43 -0.04 1.64 0.44 1z3gH1 LEU 140 HD13 -1.41 0.00 -0.12 -0.04 0.93 -0.65 1z3gH1 LEU 140 HD23 -0.86 0.03 0.05 -0.04 0.89 0.07 1z3gH1 GLY 141 H -0.01 0.77 0.36 -0.55 8.43 9.00 1z3gH1 GLY 141 HA2 0.17 0.23 0.97 -0.51 4.01 4.88 1z3gH1 GLY 141 HA3 0.11 -0.06 0.31 -0.51 4.01 3.86 1z3gH1 CYS 142 H 0.35 0.60 0.38 -0.55 8.50 9.28 1z3gH1 CYS 142 HA 0.10 0.08 0.71 -0.75 4.58 4.71 1z3gH1 CYS 142 HB2 -0.18 0.01 -0.11 -0.04 2.97 2.65 1z3gH1 CYS 142 HB3 -0.03 -0.05 0.05 -0.04 2.97 2.90 1z3gH1 LEU 143 H 0.08 0.58 0.26 -0.55 8.37 8.73 1z3gH1 LEU 143 HA 0.10 0.12 1.19 -0.75 4.35 5.01 1z3gH1 LEU 143 HB2 0.10 -0.03 -0.03 -0.04 1.64 1.64 1z3gH1 LEU 143 HB3 0.14 0.14 0.10 -0.04 1.64 1.98 1z3gH1 LEU 143 HG 0.22 0.00 -0.46 -0.04 1.64 1.37 1z3gH1 LEU 143 HD13 0.10 0.03 -0.20 -0.04 0.93 0.82 1z3gH1 LEU 143 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.84 1z3gH1 VAL 144 H 0.08 0.56 0.31 -0.55 8.24 8.63 1z3gH1 VAL 144 HA 0.02 0.30 1.04 -0.75 4.13 4.74 1z3gH1 VAL 144 HB -0.16 0.00 -0.10 -0.04 2.12 1.82 1z3gH1 VAL 144 HG13 -0.14 -0.02 -0.24 -0.04 0.97 0.53 1z3gH1 VAL 144 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.78 1z3gH1 LYS 145 H 0.13 0.70 0.29 -0.55 8.42 8.98 1z3gH1 LYS 145 HA 0.20 0.13 1.04 -0.75 4.32 4.94 1z3gH1 LYS 145 HB2 0.15 -0.03 -0.12 -0.04 1.87 1.82 1z3gH1 LYS 145 HB3 0.29 0.08 0.05 -0.04 1.79 2.17 1z3gH1 LYS 145 HG2 0.15 -0.02 -0.13 -0.04 1.46 1.41 1z3gH1 LYS 145 HG3 0.13 0.13 -0.45 -0.04 1.46 1.23 1z3gH1 LYS 145 HD2 0.08 -0.01 -0.03 -0.04 1.69 1.68 1z3gH1 LYS 145 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.57 1z3gH1 LYS 145 HE2 0.05 0.02 -0.09 -0.04 2.99 2.94 1z3gH1 LYS 145 HE3 0.04 0.02 -0.06 -0.04 2.99 2.95 1z3gH1 GLY 146 H 0.16 0.28 0.17 -0.55 8.43 8.49 1z3gH1 GLY 146 HA2 0.07 0.02 0.32 -0.51 4.01 3.91 1z3gH1 GLY 146 HA3 0.10 0.02 0.38 -0.51 4.01 4.00 1z3gH1 TYR 147 H 0.07 0.32 0.20 -0.55 8.29 8.32 1z3gH1 TYR 147 HA 0.00 0.27 0.33 -0.75 4.56 4.41 1z3gH1 TYR 147 HB2 -0.47 0.09 -0.07 -0.04 3.06 2.57 1z3gH1 TYR 147 HB3 -0.15 -0.06 -0.43 -0.04 2.98 2.30 1z3gH1 TYR 147 HD2 -0.05 0.02 -0.37 -0.04 7.15 6.70 1z3gH1 TYR 147 HE2 0.03 0.12 -0.48 -0.04 6.85 6.48 1z3gH1 PHE 148 H 0.31 0.24 0.09 -0.55 8.34 8.43 1z3gH1 PHE 148 HA -0.08 0.21 1.22 -0.75 4.62 5.22 1z3gH1 PHE 148 HB2 0.03 0.12 -0.07 -0.04 3.15 3.18 1z3gH1 PHE 148 HB3 0.12 -0.06 0.13 -0.04 3.06 3.20 1z3gH1 PHE 148 HD2 -0.04 0.02 -0.23 -0.04 7.28 6.99 1z3gH1 PHE 148 HE2 -0.07 -0.07 -0.19 -0.04 7.38 7.01 1z3gH1 PHE 148 HZ -0.00 -0.07 -0.12 -0.04 7.32 7.08 1z3gH1 PRO 149 HA -0.23 -0.01 0.31 -0.51 4.44 4.00 1z3gH1 PRO 149 HB2 0.08 0.02 0.12 -0.04 2.28 2.46 1z3gH1 PRO 149 HB3 0.04 0.01 0.02 -0.04 2.02 2.06 1z3gH1 PRO 149 HG2 0.24 -0.01 0.03 -0.04 2.03 2.24 1z3gH1 PRO 149 HG3 0.21 0.07 0.04 -0.04 2.03 2.32 1z3gH1 PRO 149 HD2 0.51 -0.01 0.21 -0.04 3.68 4.35 1z3gH1 PRO 149 HD3 0.51 0.18 0.17 -0.04 3.65 4.46 1z3gH1 GLU 150 H -0.18 0.10 0.25 -0.55 8.60 8.23 1z3gH1 GLU 150 HA -0.73 -0.01 0.20 -0.75 4.29 3.00 1z3gH1 GLU 150 HB2 -0.18 -0.04 0.04 -0.04 2.09 1.86 1z3gH1 GLU 150 HB3 -0.17 0.05 -0.11 -0.04 1.99 1.72 1z3gH1 GLU 150 HG2 -1.33 -0.02 -0.01 -0.04 2.34 0.94 1z3gH1 GLU 150 HG3 -0.24 -0.00 -0.05 -0.04 2.34 2.01 1z3gH1 PRO 151 HA 0.02 -0.02 0.40 -0.51 4.44 4.32 1z3gH1 PRO 151 HB2 0.01 -0.09 -0.07 -0.04 2.28 2.09 1z3gH1 PRO 151 HB3 0.01 0.06 0.02 -0.04 2.02 2.07 1z3gH1 PRO 151 HG2 -0.00 -0.08 -0.09 -0.04 2.03 1.82 1z3gH1 PRO 151 HG3 -0.01 0.11 -0.03 -0.04 2.03 2.06 1z3gH1 PRO 151 HD2 0.01 -0.14 -1.32 -0.04 3.68 2.19 1z3gH1 PRO 151 HD3 -0.05 0.06 -0.15 -0.04 3.65 3.48 1z3gH1 VAL 152 H 0.02 0.21 0.21 -0.55 8.24 8.14 1z3gH1 VAL 152 HA 0.01 0.13 0.61 -0.75 4.13 4.12 1z3gH1 VAL 152 HB -0.11 -0.01 -0.05 -0.04 2.12 1.91 1z3gH1 VAL 152 HG13 -0.25 -0.03 -0.23 -0.04 0.97 0.42 1z3gH1 VAL 152 HG23 -0.47 0.06 -0.30 -0.04 0.95 0.20 1z3gH1 THR 153 H -0.04 0.74 0.32 -0.55 8.28 8.75 1z3gH1 THR 153 HA -0.02 0.18 1.00 -0.75 4.39 4.80 1z3gH1 THR 153 HB -0.02 -0.03 0.20 -0.04 4.32 4.43 1z3gH1 THR 153 HG23 -0.01 -0.00 -0.17 -0.04 1.22 0.99 1z3gH1 VAL 154 H -0.02 0.26 0.12 -0.55 8.24 8.04 1z3gH1 VAL 154 HA -0.13 0.31 1.14 -0.75 4.13 4.70 1z3gH1 VAL 154 HB -0.13 -0.03 -0.14 -0.04 2.12 1.78 1z3gH1 VAL 154 HG13 0.00 0.00 -0.04 -0.04 0.97 0.90 1z3gH1 VAL 154 HG23 -0.26 -0.00 -0.28 -0.04 0.95 0.37 1z3gH1 THR 155 H -0.17 0.73 0.35 -0.55 8.28 8.65 1z3gH1 THR 155 HA 0.11 0.19 0.72 -0.75 4.39 4.66 1z3gH1 THR 155 HB 0.06 -0.22 0.15 -0.04 4.32 4.27 1z3gH1 THR 155 HG23 0.03 0.03 -0.19 -0.04 1.22 1.05 1z3gH1 TRP 156 H 0.32 0.16 0.18 -0.55 7.97 8.08 1z3gH1 TRP 156 HA -0.02 0.32 1.14 -0.75 4.62 5.31 1z3gH1 TRP 156 HB2 -0.04 0.00 -0.05 -0.04 3.23 3.10 1z3gH1 TRP 156 HB3 -0.03 0.03 -0.08 -0.04 3.23 3.11 1z3gH1 TRP 156 HD1 -0.04 -0.08 -0.20 -0.04 7.22 6.86 1z3gH1 TRP 156 HE1 -0.03 0.03 -0.30 -0.04 10.20 9.85 1z3gH1 TRP 156 HE3 -0.05 -0.07 -0.35 -0.04 7.59 7.07 1z3gH1 TRP 156 HZ2 -0.01 0.23 -0.25 -0.04 7.44 7.37 1z3gH1 TRP 156 HZ3 -0.08 0.03 -0.23 -0.04 7.13 6.80 1z3gH1 TRP 156 HH2 -0.05 -0.01 -0.77 -0.04 7.19 6.32 1z3gH1 ASN 157 H 0.20 0.39 0.21 -0.55 8.53 8.78 1z3gH1 ASN 157 HA 0.08 0.03 0.26 -0.75 4.76 4.38 1z3gH1 ASN 157 HB2 0.10 0.00 -0.08 -0.04 2.88 2.86 1z3gH1 ASN 157 HB3 0.06 0.07 0.17 -0.04 2.79 3.06 1z3gH1 ASN 157 HD21 0.07 0.04 -0.06 -0.04 7.03 7.04 1z3gH1 ASN 157 HD22 0.06 0.02 -0.00 -0.04 7.74 7.77 1z3gH1 SER 158 H 0.03 0.08 -0.36 -0.55 8.46 7.67 1z3gH1 SER 158 HA -0.00 -0.00 0.10 -0.75 4.49 3.83 1z3gH1 SER 158 HB2 0.02 0.18 0.03 -0.04 3.95 4.13 1z3gH1 SER 158 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 1z3gH1 GLY 159 H 0.06 -0.07 -0.30 -0.55 8.43 7.57 1z3gH1 GLY 159 HA2 0.07 -0.15 0.35 -0.51 4.01 3.77 1z3gH1 GLY 159 HA3 0.03 0.11 0.47 -0.51 4.01 4.12 1z3gH1 SER 160 H 0.08 0.28 0.16 -0.55 8.46 8.44 1z3gH1 SER 160 HA 0.03 0.14 0.68 -0.75 4.49 4.58 1z3gH1 SER 160 HB2 0.03 0.16 -0.13 -0.04 3.95 3.97 1z3gH1 SER 160 HB3 0.05 0.02 0.02 -0.04 3.93 3.98 1z3gH1 LEU 161 H 0.06 -0.06 0.11 -0.55 8.37 7.93 1z3gH1 LEU 161 HA -0.02 0.25 0.79 -0.75 4.35 4.62 1z3gH1 LEU 161 HB2 0.01 -0.13 -0.05 -0.04 1.64 1.43 1z3gH1 LEU 161 HB3 -0.11 0.21 0.10 -0.04 1.64 1.81 1z3gH1 LEU 161 HG 0.01 0.24 -0.43 -0.04 1.64 1.42 1z3gH1 LEU 161 HD13 0.09 -0.01 -0.34 -0.04 0.93 0.63 1z3gH1 LEU 161 HD23 -0.05 0.02 -0.02 -0.04 0.89 0.79 1z3gH1 SER 162 H 0.01 0.08 -0.10 -0.55 8.46 7.90 1z3gH1 SER 162 HA -0.01 0.05 0.29 -0.75 4.49 4.06 1z3gH1 SER 162 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 1z3gH1 SER 162 HB3 0.01 -0.00 0.03 -0.04 3.93 3.93 1z3gH1 SER 163 H -0.03 0.02 -0.39 -0.55 8.46 7.51 1z3gH1 SER 163 HA -0.05 -0.04 0.47 -0.75 4.49 4.12 1z3gH1 SER 163 HB2 -0.04 0.02 0.06 -0.04 3.95 3.95 1z3gH1 SER 163 HB3 -0.03 -0.03 0.06 -0.04 3.93 3.89 1z3gH1 GLY 164 H -0.11 0.10 0.30 -0.55 8.43 8.18 1z3gH1 GLY 164 HA2 -0.23 -0.11 0.43 -0.51 4.01 3.60 1z3gH1 GLY 164 HA3 -0.17 0.11 0.70 -0.51 4.01 4.14 1z3gH1 VAL 165 H -0.43 0.20 0.16 -0.55 8.24 7.62 1z3gH1 VAL 165 HA -0.38 0.09 0.66 -0.75 4.13 3.74 1z3gH1 VAL 165 HB -0.21 0.33 -0.17 -0.04 2.12 2.02 1z3gH1 VAL 165 HG13 -0.05 0.03 -0.04 -0.04 0.97 0.87 1z3gH1 VAL 165 HG23 -0.04 -0.03 -0.07 -0.04 0.95 0.76 1z3gH1 HIS 166 H -0.16 0.68 0.12 -0.55 8.41 8.50 1z3gH1 HIS 166 HA -0.21 0.19 0.94 -0.75 4.63 4.80 1z3gH1 HIS 166 HB2 -0.24 -0.09 0.11 -0.04 3.26 3.01 1z3gH1 HIS 166 HB3 -0.68 0.05 0.01 -0.04 3.20 2.54 1z3gH1 HIS 166 HD2 -0.06 -0.02 -0.09 -0.04 6.97 6.75 1z3gH1 HIS 166 HE1 -0.07 -0.00 0.01 -0.04 7.75 7.65 1z3gH1 THR 167 H -0.03 0.22 0.07 -0.55 8.28 7.99 1z3gH1 THR 167 HA 0.09 0.05 0.82 -0.75 4.39 4.60 1z3gH1 THR 167 HB 0.02 -0.02 0.21 -0.04 4.32 4.50 1z3gH1 THR 167 HG23 0.06 0.03 -0.07 -0.04 1.22 1.19 1z3gH1 PHE 168 H 0.26 0.43 0.30 -0.55 8.34 8.77 1z3gH1 PHE 168 HA 0.04 0.08 0.53 -0.75 4.62 4.52 1z3gH1 PHE 168 HB2 0.06 0.01 0.23 -0.04 3.15 3.41 1z3gH1 PHE 168 HB3 0.04 0.08 0.19 -0.04 3.06 3.33 1z3gH1 PHE 168 HD2 0.04 0.18 0.10 -0.04 7.28 7.57 1z3gH1 PHE 168 HE2 0.02 -0.05 -0.01 -0.04 7.38 7.29 1z3gH1 PHE 168 HZ 0.00 -0.05 -0.03 -0.04 7.32 7.21 1z3gH1 PRO 169 HA 0.09 0.07 0.73 -0.51 4.44 4.81 1z3gH1 PRO 169 HB2 0.09 0.07 0.03 -0.04 2.28 2.43 1z3gH1 PRO 169 HB3 0.06 0.01 0.13 -0.04 2.02 2.19 1z3gH1 PRO 169 HG2 0.10 0.01 0.10 -0.04 2.03 2.19 1z3gH1 PRO 169 HG3 0.08 0.05 0.09 -0.04 2.03 2.21 1z3gH1 PRO 169 HD2 0.26 0.07 0.24 -0.04 3.68 4.21 1z3gH1 PRO 169 HD3 0.19 0.11 0.23 -0.04 3.65 4.14 1z3gH1 ALA 170 H 0.05 0.09 0.13 -0.55 8.40 8.12 1z3gH1 ALA 170 HA 0.16 0.08 0.27 -0.75 4.34 4.09 1z3gH1 ALA 170 HB3 -0.01 -0.00 -0.00 -0.04 1.41 1.36 1z3gH1 VAL 171 H 0.22 0.15 0.20 -0.55 8.24 8.26 1z3gH1 VAL 171 HA 0.15 0.14 0.96 -0.75 4.13 4.63 1z3gH1 VAL 171 HB 0.07 -0.00 0.12 -0.04 2.12 2.27 1z3gH1 VAL 171 HG13 0.05 0.00 0.02 -0.04 0.97 0.99 1z3gH1 VAL 171 HG23 0.07 0.06 -0.09 -0.04 0.95 0.95 1z3gH1 LEU 172 H 0.08 0.17 0.16 -0.55 8.37 8.23 1z3gH1 LEU 172 HA -0.25 0.26 0.58 -0.75 4.35 4.18 1z3gH1 LEU 172 HB2 -0.02 0.02 -0.03 -0.04 1.64 1.57 1z3gH1 LEU 172 HB3 -0.02 -0.00 0.11 -0.04 1.64 1.69 1z3gH1 LEU 172 HG -0.12 -0.07 -0.17 -0.04 1.64 1.23 1z3gH1 LEU 172 HD13 -0.58 -0.02 -0.13 -0.04 0.93 0.16 1z3gH1 LEU 172 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.72 1z3gH1 GLN 173 H -0.14 0.50 0.21 -0.55 8.47 8.49 1z3gH1 GLN 173 HA -0.04 0.01 0.65 -0.75 4.36 4.23 1z3gH1 GLN 173 HB2 -0.02 -0.03 0.02 -0.04 2.15 2.07 1z3gH1 GLN 173 HB3 -0.02 0.07 -0.21 -0.04 2.02 1.82 1z3gH1 GLN 173 HG2 -0.04 0.19 0.14 -0.04 2.40 2.65 1z3gH1 GLN 173 HG3 -0.03 -0.01 -0.09 -0.04 2.39 2.22 1z3gH1 GLN 173 HE21 -0.00 -0.01 -0.06 -0.04 6.97 6.85 1z3gH1 GLN 173 HE22 -0.01 -0.03 -0.06 -0.04 7.69 7.56 1z3gH1 SER 174 H -0.04 0.13 0.12 -0.55 8.46 8.11 1z3gH1 SER 174 HA -0.05 -0.01 0.34 -0.75 4.49 4.01 1z3gH1 SER 174 HB2 -0.04 0.15 0.13 -0.04 3.95 4.14 1z3gH1 SER 174 HB3 -0.04 0.00 0.11 -0.04 3.93 3.96 1z3gH1 ASP 175 H -0.07 -0.01 -0.17 -0.55 8.40 7.60 1z3gH1 ASP 175 HA -0.03 -0.03 0.21 -0.75 4.63 4.02 1z3gH1 ASP 175 HB2 -0.27 0.12 0.14 -0.04 2.71 2.67 1z3gH1 ASP 175 HB3 -0.27 -0.03 0.07 -0.04 2.70 2.44 1z3gH1 LEU 176 H -0.16 0.03 -0.25 -0.55 8.37 7.44 1z3gH1 LEU 176 HA -0.01 0.21 0.57 -0.75 4.35 4.37 1z3gH1 LEU 176 HB2 -0.05 0.14 0.01 -0.04 1.64 1.70 1z3gH1 LEU 176 HB3 -0.02 -0.13 0.01 -0.04 1.64 1.47 1z3gH1 LEU 176 HG -0.06 0.21 -0.20 -0.04 1.64 1.55 1z3gH1 LEU 176 HD13 0.01 -0.05 -0.04 -0.04 0.93 0.81 1z3gH1 LEU 176 HD23 -0.01 0.06 0.05 -0.04 0.89 0.96 1z3gH1 TYR 177 H -0.27 0.91 0.34 -0.55 8.29 8.72 1z3gH1 TYR 177 HA -0.13 0.27 0.78 -0.75 4.56 4.72 1z3gH1 TYR 177 HB2 -1.68 0.07 -0.10 -0.04 3.06 1.31 1z3gH1 TYR 177 HB3 -0.41 -0.06 -0.12 -0.04 2.98 2.35 1z3gH1 TYR 177 HD2 -0.29 0.15 -0.22 -0.04 7.15 6.75 1z3gH1 TYR 177 HE2 -0.25 -0.04 -0.07 -0.04 6.85 6.45 1z3gH1 THR 178 H 0.19 0.28 0.33 -0.55 8.28 8.54 1z3gH1 THR 178 HA 0.28 0.31 0.93 -0.75 4.39 5.15 1z3gH1 THR 178 HB 0.09 0.01 0.16 -0.04 4.32 4.53 1z3gH1 THR 178 HG23 0.10 -0.01 -0.09 -0.04 1.22 1.18 1z3gH1 LEU 179 H 0.22 0.64 0.32 -0.55 8.37 9.01 1z3gH1 LEU 179 HA 0.13 0.18 0.67 -0.75 4.35 4.58 1z3gH1 LEU 179 HB2 0.17 0.13 -0.23 -0.04 1.64 1.67 1z3gH1 LEU 179 HB3 0.18 -0.15 -0.25 -0.04 1.64 1.39 1z3gH1 LEU 179 HG 0.10 -0.07 -0.51 -0.04 1.64 1.12 1z3gH1 LEU 179 HD13 0.08 0.01 -0.15 -0.04 0.93 0.82 1z3gH1 LEU 179 HD23 0.15 0.00 -0.11 -0.04 0.89 0.90 1z3gH1 SER 180 H 0.18 0.27 0.18 -0.55 8.46 8.54 1z3gH1 SER 180 HA 0.14 0.11 0.98 -0.75 4.49 4.97 1z3gH1 SER 180 HB2 0.09 -0.02 -0.16 -0.04 3.95 3.82 1z3gH1 SER 180 HB3 0.11 -0.03 -0.00 -0.04 3.93 3.97 1z3gH1 SER 181 H 0.24 0.75 0.41 -0.55 8.46 9.31 1z3gH1 SER 181 HA 0.30 0.29 1.22 -0.75 4.49 5.54 1z3gH1 SER 181 HB2 0.21 -0.02 -0.05 -0.04 3.95 4.05 1z3gH1 SER 181 HB3 0.28 -0.04 0.04 -0.04 3.93 4.16 1z3gH1 SER 182 H 0.17 0.55 0.32 -0.55 8.46 8.95 1z3gH1 SER 182 HA -0.02 0.39 1.11 -0.75 4.49 5.22 1z3gH1 SER 182 HB2 -0.05 -0.11 0.12 -0.04 3.95 3.87 1z3gH1 SER 182 HB3 0.11 0.00 -0.02 -0.04 3.93 3.98 1z3gH1 VAL 183 H -0.34 0.24 0.21 -0.55 8.24 7.79 1z3gH1 VAL 183 HA -0.48 0.10 0.64 -0.75 4.13 3.63 1z3gH1 VAL 183 HB -1.55 0.02 -0.33 -0.04 2.12 0.23 1z3gH1 VAL 183 HG13 -1.39 0.02 -0.11 -0.04 0.97 -0.55 1z3gH1 VAL 183 HG23 -0.57 0.08 -0.11 -0.04 0.95 0.31 1z3gH1 THR 184 H -0.30 0.34 0.08 -0.55 8.28 7.86 1z3gH1 THR 184 HA -0.20 0.37 1.10 -0.75 4.39 4.91 1z3gH1 THR 184 HB -0.15 -0.01 0.04 -0.04 4.32 4.16 1z3gH1 THR 184 HG23 -0.08 -0.01 -0.29 -0.04 1.22 0.81 1z3gH1 VAL 185 H -0.12 0.70 0.28 -0.55 8.24 8.55 1z3gH1 VAL 185 HA -0.07 0.22 0.85 -0.75 4.13 4.37 1z3gH1 VAL 185 HB -0.02 0.02 0.12 -0.04 2.12 2.20 1z3gH1 VAL 185 HG13 -0.14 0.02 -0.26 -0.04 0.97 0.55 1z3gH1 VAL 185 HG23 -0.04 0.03 -0.16 -0.04 0.95 0.74 1z3gH1 PRO 186 HA 0.01 0.13 0.67 -0.51 4.44 4.74 1z3gH1 PRO 186 HB2 0.03 -0.14 0.10 -0.04 2.28 2.22 1z3gH1 PRO 186 HB3 0.01 0.07 0.17 -0.04 2.02 2.24 1z3gH1 PRO 186 HG2 0.02 0.04 0.14 -0.04 2.03 2.18 1z3gH1 PRO 186 HG3 0.00 0.09 0.12 -0.04 2.03 2.20 1z3gH1 PRO 186 HD2 -0.00 0.15 0.25 -0.04 3.68 4.03 1z3gH1 PRO 186 HD3 -0.02 0.21 0.22 -0.04 3.65 4.02 1z3gH1 SER 187 H 0.03 0.56 0.45 -0.55 8.46 8.95 1z3gH1 SER 187 HA 0.11 0.03 0.38 -0.75 4.49 4.25 1z3gH1 SER 187 HB2 0.06 0.10 0.03 -0.04 3.95 4.10 1z3gH1 SER 187 HB3 0.04 0.15 0.24 -0.04 3.93 4.31 1z3gH1 SER 188 H 0.04 0.07 -0.06 -0.55 8.46 7.96 1z3gH1 SER 188 HA 0.03 0.12 0.43 -0.75 4.49 4.31 1z3gH1 SER 188 HB2 0.01 0.05 -0.04 -0.04 3.95 3.94 1z3gH1 SER 188 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 1z3gH1 THR 189 H 0.06 0.06 -0.37 -0.55 8.28 7.48 1z3gH1 THR 189 HA 0.04 0.05 0.39 -0.75 4.39 4.12 1z3gH1 THR 189 HB 0.04 -0.12 0.09 -0.04 4.32 4.29 1z3gH1 THR 189 HG23 0.08 0.30 -0.02 -0.04 1.22 1.54 1z3gH1 TRP 190 H 0.22 0.27 -0.16 -0.55 7.97 7.75 1z3gH1 TRP 190 HA -0.00 0.01 0.11 -0.75 4.62 3.99 1z3gH1 TRP 190 HB2 -0.01 -0.06 0.03 -0.04 3.23 3.14 1z3gH1 TRP 190 HB3 -0.00 0.05 0.14 -0.04 3.23 3.38 1z3gH1 TRP 190 HD1 0.02 0.09 -0.18 -0.04 7.22 7.11 1z3gH1 TRP 190 HE1 0.05 0.13 -0.09 -0.04 10.20 10.25 1z3gH1 TRP 190 HE3 0.00 -0.00 -0.00 -0.04 7.59 7.55 1z3gH1 TRP 190 HZ2 0.05 0.08 -0.41 -0.04 7.44 7.11 1z3gH1 TRP 190 HZ3 0.02 -0.15 0.00 -0.04 7.13 6.96 1z3gH1 TRP 190 HH2 0.03 -0.14 -0.20 -0.04 7.19 6.83 1z3gH1 PRO 191 HA -0.99 0.05 0.30 -0.51 4.44 3.29 1z3gH1 PRO 191 HB2 -0.29 0.03 -0.04 -0.04 2.28 1.94 1z3gH1 PRO 191 HB3 -0.64 -0.05 0.10 -0.04 2.02 1.39 1z3gH1 PRO 191 HG2 -0.14 0.04 0.05 -0.04 2.03 1.94 1z3gH1 PRO 191 HG3 -0.32 -0.07 0.08 -0.04 2.03 1.68 1z3gH1 PRO 191 HD2 0.07 0.22 -0.10 -0.04 3.68 3.82 1z3gH1 PRO 191 HD3 0.26 0.01 0.14 -0.04 3.65 4.02 1z3gH1 SER 192 H -0.06 0.09 -0.69 -0.55 8.46 7.25 1z3gH1 SER 192 HA -0.06 -0.04 0.45 -0.75 4.49 4.09 1z3gH1 SER 192 HB2 0.00 -0.08 0.04 -0.04 3.95 3.87 1z3gH1 SER 192 HB3 -0.02 -0.10 0.09 -0.04 3.93 3.85 1z3gH1 GLU 193 H 0.05 0.54 0.19 -0.55 8.60 8.83 1z3gH1 GLU 193 HA 0.04 -0.02 0.59 -0.75 4.29 4.15 1z3gH1 GLU 193 HB2 0.09 0.10 0.06 -0.04 2.09 2.30 1z3gH1 GLU 193 HB3 0.07 -0.11 0.15 -0.04 1.99 2.06 1z3gH1 GLU 193 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 1z3gH1 GLU 193 HG3 0.04 -0.02 0.08 -0.04 2.34 2.39 1z3gH1 THR 194 H 0.08 -0.01 0.15 -0.55 8.28 7.95 1z3gH1 THR 194 HA 0.14 0.19 0.48 -0.75 4.39 4.44 1z3gH1 THR 194 HB 0.07 0.04 0.09 -0.04 4.32 4.48 1z3gH1 THR 194 HG23 0.07 -0.02 -0.08 -0.04 1.22 1.15 1z3gH1 VAL 195 H 0.19 0.19 0.03 -0.55 8.24 8.10 1z3gH1 VAL 195 HA 0.18 0.01 0.51 -0.75 4.13 4.07 1z3gH1 VAL 195 HB 0.21 0.21 -0.21 -0.04 2.12 2.29 1z3gH1 VAL 195 HG13 0.28 -0.04 0.08 -0.04 0.97 1.25 1z3gH1 VAL 195 HG23 0.08 -0.02 -0.17 -0.04 0.95 0.80 1z3gH1 THR 196 H 0.16 0.14 0.09 -0.55 8.28 8.13 1z3gH1 THR 196 HA 0.06 0.19 0.91 -0.75 4.39 4.81 1z3gH1 THR 196 HB 0.03 -0.08 0.03 -0.04 4.32 4.26 1z3gH1 THR 196 HG23 -0.02 0.02 -0.32 -0.04 1.22 0.87 1z3gH1 CYS 197 H -0.19 0.49 0.14 -0.55 8.50 8.39 1z3gH1 CYS 197 HA -0.88 0.10 0.92 -0.75 4.58 3.97 1z3gH1 CYS 197 HB2 -3.59 0.01 -0.05 -0.04 2.97 -0.70 1z3gH1 CYS 197 HB3 -0.83 0.10 0.15 -0.04 2.97 2.36 1z3gH1 ASN 198 H -0.36 0.68 0.37 -0.55 8.53 8.67 1z3gH1 ASN 198 HA -0.18 0.19 1.05 -0.75 4.76 5.07 1z3gH1 ASN 198 HB2 -0.09 0.05 -0.04 -0.04 2.88 2.76 1z3gH1 ASN 198 HB3 -0.09 -0.00 0.02 -0.04 2.79 2.68 1z3gH1 ASN 198 HD21 -0.01 -0.55 -0.03 -0.04 7.03 6.39 1z3gH1 ASN 198 HD22 -0.05 0.07 -0.15 -0.04 7.74 7.58 1z3gH1 VAL 199 H -0.14 0.52 0.28 -0.55 8.24 8.36 1z3gH1 VAL 199 HA -0.14 0.20 0.91 -0.75 4.13 4.35 1z3gH1 VAL 199 HB -0.14 -0.03 0.02 -0.04 2.12 1.93 1z3gH1 VAL 199 HG13 -0.14 -0.00 -0.29 -0.04 0.97 0.49 1z3gH1 VAL 199 HG23 -0.20 -0.00 -0.28 -0.04 0.95 0.42 1z3gH1 ALA 200 H -0.07 0.55 0.29 -0.55 8.40 8.63 1z3gH1 ALA 200 HA -0.02 0.20 1.10 -0.75 4.34 4.87 1z3gH1 ALA 200 HB3 -0.03 -0.00 0.01 -0.04 1.41 1.35 1z3gH1 HIS 201 H 0.04 0.51 0.10 -0.55 8.41 8.53 1z3gH1 HIS 201 HA -0.05 0.23 0.88 -0.75 4.63 4.94 1z3gH1 HIS 201 HB2 -0.13 0.02 -0.11 -0.04 3.26 2.99 1z3gH1 HIS 201 HB3 -0.04 0.07 0.17 -0.04 3.20 3.36 1z3gH1 HIS 201 HD2 0.06 0.58 0.11 -0.04 6.97 7.68 1z3gH1 HIS 201 HE1 0.15 -0.02 -0.10 -0.04 7.75 7.74 1z3gH1 PRO 202 HA -0.08 0.00 0.17 -0.51 4.44 4.02 1z3gH1 PRO 202 HB2 -0.06 0.06 -0.03 -0.04 2.28 2.21 1z3gH1 PRO 202 HB3 -0.04 0.04 0.06 -0.04 2.02 2.04 1z3gH1 PRO 202 HG2 -0.03 0.06 -0.02 -0.04 2.03 1.99 1z3gH1 PRO 202 HG3 -0.03 0.04 -0.07 -0.04 2.03 1.93 1z3gH1 PRO 202 HD2 -0.11 0.19 0.01 -0.04 3.68 3.74 1z3gH1 PRO 202 HD3 -0.03 0.24 0.05 -0.04 3.65 3.87 1z3gH1 ALA 203 H -0.46 0.24 -0.24 -0.55 8.40 7.39 1z3gH1 ALA 203 HA -0.09 0.10 0.50 -0.75 4.34 4.09 1z3gH1 ALA 203 HB3 -0.19 0.02 0.05 -0.04 1.41 1.25 1z3gH1 SER 204 H -0.32 0.30 -0.21 -0.55 8.46 7.69 1z3gH1 SER 204 HA 0.01 0.18 0.73 -0.75 4.49 4.66 1z3gH1 SER 204 HB2 0.10 0.01 0.09 -0.04 3.95 4.11 1z3gH1 SER 204 HB3 0.18 -0.05 -0.15 -0.04 3.93 3.87 1z3gH1 SER 205 H -0.07 0.25 -0.36 -0.55 8.46 7.73 1z3gH1 SER 205 HA -0.03 -0.07 0.25 -0.75 4.49 3.89 1z3gH1 SER 205 HB2 -0.00 0.06 0.10 -0.04 3.95 4.06 1z3gH1 SER 205 HB3 -0.01 -0.05 0.12 -0.04 3.93 3.95 1z3gH1 THR 206 H 0.01 0.26 -0.27 -0.55 8.28 7.73 1z3gH1 THR 206 HA 0.01 0.17 0.87 -0.75 4.39 4.69 1z3gH1 THR 206 HB 0.11 -0.07 0.09 -0.04 4.32 4.42 1z3gH1 THR 206 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 1z3gH1 LYS 207 H -0.01 0.25 0.18 -0.55 8.42 8.28 1z3gH1 LYS 207 HA -0.02 0.20 1.10 -0.75 4.32 4.85 1z3gH1 LYS 207 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.86 1z3gH1 LYS 207 HB3 -0.03 0.04 0.01 -0.04 1.79 1.77 1z3gH1 LYS 207 HG2 -0.02 -0.02 -0.12 -0.04 1.46 1.26 1z3gH1 LYS 207 HG3 -0.01 -0.06 -0.24 -0.04 1.46 1.11 1z3gH1 LYS 207 HD2 -0.01 -0.00 -0.08 -0.04 1.69 1.55 1z3gH1 LYS 207 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1z3gH1 LYS 207 HE2 -0.02 0.02 -0.08 -0.04 2.99 2.87 1z3gH1 LYS 207 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.85 1z3gH1 VAL 208 H -0.06 0.89 0.42 -0.55 8.24 8.94 1z3gH1 VAL 208 HA -0.05 0.18 0.95 -0.75 4.13 4.47 1z3gH1 VAL 208 HB -0.08 0.00 0.02 -0.04 2.12 2.02 1z3gH1 VAL 208 HG13 -0.09 -0.03 -0.14 -0.04 0.97 0.67 1z3gH1 VAL 208 HG23 -0.05 0.02 -0.19 -0.04 0.95 0.68 1z3gH1 ASP 209 H -0.06 0.27 0.15 -0.55 8.40 8.22 1z3gH1 ASP 209 HA -0.09 0.13 0.87 -0.75 4.63 4.78 1z3gH1 ASP 209 HB2 -0.04 0.01 0.05 -0.04 2.71 2.70 1z3gH1 ASP 209 HB3 -0.03 -0.02 -0.08 -0.04 2.70 2.53 1z3gH1 LYS 210 H -0.12 0.53 0.10 -0.55 8.42 8.37 1z3gH1 LYS 210 HA -0.03 0.15 0.96 -0.75 4.32 4.64 1z3gH1 LYS 210 HB2 -0.09 -0.01 -0.13 -0.04 1.87 1.60 1z3gH1 LYS 210 HB3 -0.11 -0.01 0.10 -0.04 1.79 1.73 1z3gH1 LYS 210 HG2 -0.02 -0.05 -0.17 -0.04 1.46 1.19 1z3gH1 LYS 210 HG3 -0.01 0.07 -0.00 -0.04 1.46 1.48 1z3gH1 LYS 210 HD2 -0.09 -0.03 -0.20 -0.04 1.69 1.32 1z3gH1 LYS 210 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 1z3gH1 LYS 210 HE2 -0.06 -0.02 0.03 -0.04 2.99 2.90 1z3gH1 LYS 210 HE3 -0.09 0.09 0.06 -0.04 2.99 3.00 1z3gH1 LYS 211 H 0.01 0.16 0.10 -0.55 8.42 8.14 1z3gH1 LYS 211 HA 0.07 -0.02 0.77 -0.75 4.32 4.39 1z3gH1 LYS 211 HB2 0.10 0.02 -0.00 -0.04 1.87 1.94 1z3gH1 LYS 211 HB3 0.05 -0.06 0.05 -0.04 1.79 1.79 1z3gH1 LYS 211 HG2 0.07 -0.05 -0.04 -0.04 1.46 1.39 1z3gH1 LYS 211 HG3 0.12 0.13 -0.43 -0.04 1.46 1.24 1z3gH1 LYS 211 HD2 0.05 -0.04 -0.03 -0.04 1.69 1.62 1z3gH1 LYS 211 HD3 0.05 -0.00 -0.06 -0.04 1.68 1.63 1z3gH1 LYS 211 HE2 0.09 0.10 -0.09 -0.04 2.99 3.05 1z3gH1 LYS 211 HE3 0.08 -0.08 -0.05 -0.04 2.99 2.90 1z3gH1 ILE 212 H 0.18 0.60 0.37 -0.55 8.25 8.85 1z3gH1 ILE 212 HA 0.15 0.07 0.70 -0.75 4.18 4.34 1z3gH1 ILE 212 HB 0.14 -0.00 0.09 -0.04 1.89 2.07 1z3gH1 ILE 212 HG12 0.24 -0.05 0.04 -0.04 1.49 1.68 1z3gH1 ILE 212 HG13 0.36 -0.00 -0.07 -0.04 1.21 1.45 1z3gH1 ILE 212 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 1z3gH1 ILE 212 HD13 0.10 0.01 -0.08 -0.04 0.88 0.88 1z3gH1 VAL 213 H 0.20 0.19 0.14 -0.55 8.24 8.23 1z3gH1 VAL 213 HA 0.30 0.22 0.79 -0.75 4.13 4.69 1z3gH1 VAL 213 HB 0.12 -0.03 0.02 -0.04 2.12 2.19 1z3gH1 VAL 213 HG13 0.06 0.04 -0.07 -0.04 0.97 0.96 1z3gH1 VAL 213 HG23 0.10 0.00 -0.20 -0.04 0.95 0.81 1z3gH1 PRO 214 HA 0.34 -0.13 0.45 -0.51 4.44 4.59 1z3gH1 PRO 214 HB2 0.00 0.13 -0.05 -0.04 2.28 2.33 1z3gH1 PRO 214 HB3 -0.06 -0.07 0.14 -0.04 2.02 1.99 1z3gH1 PRO 214 HG2 -0.09 0.06 0.08 -0.04 2.03 2.03 1z3gH1 PRO 214 HG3 -0.34 0.07 0.10 -0.04 2.03 1.82 1z3gH1 PRO 214 HD2 0.02 0.11 0.18 -0.04 3.68 3.96 1z3gH1 PRO 214 HD3 -0.06 0.23 0.20 -0.04 3.65 3.98 1z3gH1 ARG 215 H 0.16 -0.10 0.18 -0.55 8.46 8.15 1z3gH1 ARG 215 HA 0.08 0.07 0.40 -0.75 4.34 4.14 1z3gH1 ARG 215 HB2 0.09 0.06 0.06 -0.04 1.90 2.07 1z3gH1 ARG 215 HB3 0.08 -0.09 0.12 -0.04 1.80 1.87 1z3gH1 ARG 215 HG2 0.05 -0.04 -0.13 -0.04 1.67 1.50 1z3gH1 ARG 215 HG3 0.06 0.03 0.04 -0.04 1.67 1.76 1z3gH1 ARG 215 HD2 0.05 0.09 -0.02 -0.04 3.22 3.29 1z3gH1 ARG 215 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.21 1z3gH1 ASP 216 H 0.05 0.12 0.10 -0.55 8.40 8.12 1z3gH1 ASP 216 HA 0.03 0.20 0.64 -0.75 4.63 4.75 1z3gH1 ASP 216 HB2 0.03 0.21 -0.19 -0.04 2.71 2.72 1z3gH1 ASP 216 HB3 0.03 -0.03 0.05 -0.04 2.70 2.70