============================================================================= 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. PHE 10 1.000 16.974 -8.956 77.723 -99.200 -91.000 HIS 24 0.900 11.013 -18.628 72.952 -99.200 -91.000 PHE 25 1.000 12.406 -11.833 81.218 -99.200 -91.000 PHE 39 1.000 20.862 -7.638 88.992 -99.200 -91.000 PHE 40 1.000 23.797 -6.672 81.569 -99.200 -91.000 TRP 41 1.040 25.587 -12.728 87.796 -99.200 -91.000 TRP6 41 1.020 23.254 -12.653 87.461 -99.200 -91.000 PHE 45 1.000 26.894 -22.888 90.536 -99.200 -91.000 PHE 47 1.000 35.555 -20.853 93.273 -99.200 -91.000 PHE 56 1.000 20.072 -4.756 91.461 -99.200 -91.000 PHE 63 1.000 15.638 -1.198 92.915 -99.200 -91.000 HIS 64 0.900 6.720 -5.909 91.857 -99.200 -91.000 PHE 68 1.000 11.437 2.226 88.143 -99.200 -91.000 HIS 81 0.900 21.496 -17.299 84.937 -99.200 -91.000 PHE 82 1.000 16.572 -25.649 88.374 -99.200 -91.000 TRP 84 1.040 25.156 -19.539 92.018 -99.200 -91.000 TRP6 84 1.020 25.418 -17.250 91.487 -99.200 -91.000 PHE 99 1.000 17.510 -11.196 91.088 -99.200 -91.000 TYR 113 0.840 20.986 -3.326 77.777 -99.200 -91.000 PHE 117 1.000 37.389 -7.418 81.510 -99.200 -91.000 PHE 127 1.000 23.292 -0.542 81.763 -99.200 -91.000 HIS 137 0.900 21.565 6.338 87.569 -99.200 -91.000 HIS 161 0.900 10.901 14.025 97.306 -99.200 -91.000 PHE 162 1.000 11.828 16.133 88.667 -99.200 -91.000 HIS 165 0.900 6.342 15.520 96.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zofG1 MET 1 HA 0.00 -0.08 0.15 -0.75 4.52 3.84 1zofG1 MET 1 HB2 0.01 -0.14 0.02 -0.04 2.15 2.00 1zofG1 MET 1 HB3 0.01 -0.04 0.03 -0.04 2.03 1.98 1zofG1 MET 1 HG2 -0.00 -0.05 -0.03 -0.04 2.63 2.50 1zofG1 MET 1 HG3 -0.00 0.15 -0.27 -0.04 2.56 2.40 1zofG1 MET 1 HE3 0.01 -0.02 -0.01 -0.04 2.10 2.03 1zofG1 VAL 2 H 0.02 -0.06 0.09 -0.55 8.24 7.74 1zofG1 VAL 2 HA -0.10 0.25 0.78 -0.75 4.13 4.31 1zofG1 VAL 2 HB 0.09 -0.13 0.09 -0.04 2.12 2.13 1zofG1 VAL 2 HG13 -0.26 -0.01 -0.17 -0.04 0.97 0.49 1zofG1 VAL 2 HG23 -0.12 0.06 -0.09 -0.04 0.95 0.76 1zofG1 VAL 3 H 0.06 -0.06 0.06 -0.55 8.24 7.75 1zofG1 VAL 3 HA 0.08 0.06 0.33 -0.75 4.13 3.84 1zofG1 VAL 3 HB 0.05 -0.02 0.01 -0.04 2.12 2.11 1zofG1 VAL 3 HG13 0.06 0.03 -0.19 -0.04 0.97 0.84 1zofG1 VAL 3 HG23 0.10 -0.03 -0.16 -0.04 0.95 0.81 1zofG1 THR 4 H 0.06 0.83 0.34 -0.55 8.28 8.96 1zofG1 THR 4 HA 0.04 -0.01 0.35 -0.75 4.39 4.01 1zofG1 THR 4 HB 0.03 -0.07 0.15 -0.04 4.32 4.38 1zofG1 THR 4 HG23 0.03 -0.02 -0.44 -0.04 1.22 0.75 1zofG1 LYS 5 H 0.01 0.27 -0.25 -0.55 8.42 7.90 1zofG1 LYS 5 HA 0.00 0.13 0.93 -0.75 4.32 4.63 1zofG1 LYS 5 HB2 -0.04 0.26 -0.06 -0.04 1.87 1.99 1zofG1 LYS 5 HB3 -0.03 -0.09 0.08 -0.04 1.79 1.71 1zofG1 LYS 5 HG2 -0.01 -0.09 -0.09 -0.04 1.46 1.23 1zofG1 LYS 5 HG3 -0.00 -0.06 -0.64 -0.04 1.46 0.72 1zofG1 LYS 5 HD2 -0.02 0.06 -0.43 -0.04 1.69 1.26 1zofG1 LYS 5 HD3 -0.04 -0.00 -0.02 -0.04 1.68 1.57 1zofG1 LYS 5 HE2 -0.01 -0.07 -0.12 -0.04 2.99 2.75 1zofG1 LYS 5 HE3 -0.02 0.10 -0.04 -0.04 2.99 3.00 1zofG1 LEU 6 H -0.01 0.08 0.14 -0.55 8.37 8.04 1zofG1 LEU 6 HA 0.01 0.30 0.65 -0.75 4.35 4.56 1zofG1 LEU 6 HB2 -0.00 -0.03 0.13 -0.04 1.64 1.71 1zofG1 LEU 6 HB3 -0.02 -0.07 0.14 -0.04 1.64 1.65 1zofG1 LEU 6 HG 0.00 0.12 0.06 -0.04 1.64 1.78 1zofG1 LEU 6 HD13 -0.00 -0.03 -0.00 -0.04 0.93 0.86 1zofG1 LEU 6 HD23 -0.01 -0.03 -0.51 -0.04 0.89 0.30 1zofG1 ALA 7 H 0.02 0.68 0.24 -0.55 8.40 8.79 1zofG1 ALA 7 HA -0.11 0.11 0.36 -0.75 4.34 3.94 1zofG1 ALA 7 HB3 0.13 -0.05 -0.11 -0.04 1.41 1.34 1zofG1 PRO 8 HA -0.04 0.01 0.36 -0.51 4.44 4.26 1zofG1 PRO 8 HB2 -0.06 -0.11 -0.01 -0.04 2.28 2.06 1zofG1 PRO 8 HB3 -0.07 0.01 0.03 -0.04 2.02 1.95 1zofG1 PRO 8 HG2 -0.65 0.16 -0.10 -0.04 2.03 1.40 1zofG1 PRO 8 HG3 -0.26 0.11 0.09 -0.04 2.03 1.93 1zofG1 PRO 8 HD2 -1.26 -0.03 0.06 -0.04 3.68 2.40 1zofG1 PRO 8 HD3 -0.42 0.26 0.21 -0.04 3.65 3.66 1zofG1 ASP 9 H 0.03 0.11 0.19 -0.55 8.40 8.17 1zofG1 ASP 9 HA -0.03 0.05 0.61 -0.75 4.63 4.50 1zofG1 ASP 9 HB2 -0.02 0.11 0.10 -0.04 2.71 2.87 1zofG1 ASP 9 HB3 0.01 0.01 0.10 -0.04 2.70 2.78 1zofG1 PHE 10 H -0.43 -0.01 0.22 -0.55 8.34 7.57 1zofG1 PHE 10 HA 0.06 0.26 0.80 -0.75 4.62 4.99 1zofG1 PHE 10 HB2 0.04 -0.09 0.02 -0.04 3.15 3.08 1zofG1 PHE 10 HB3 0.08 0.10 -0.20 -0.04 3.06 3.00 1zofG1 PHE 10 HD2 0.08 0.13 -0.28 -0.04 7.28 7.17 1zofG1 PHE 10 HE2 -0.17 0.05 -0.18 -0.04 7.38 7.04 1zofG1 PHE 10 HZ -0.21 0.04 -0.17 -0.04 7.32 6.93 1zofG1 LYS 11 H 0.31 0.20 -0.00 -0.55 8.42 8.38 1zofG1 LYS 11 HA 0.27 0.42 0.50 -0.75 4.32 4.76 1zofG1 LYS 11 HB2 0.11 0.04 -0.29 -0.04 1.87 1.70 1zofG1 LYS 11 HB3 0.11 -0.02 0.02 -0.04 1.79 1.86 1zofG1 LYS 11 HG2 0.10 -0.01 -0.24 -0.04 1.46 1.27 1zofG1 LYS 11 HG3 0.17 0.06 -0.38 -0.04 1.46 1.27 1zofG1 LYS 11 HD2 0.10 0.00 -0.10 -0.04 1.69 1.66 1zofG1 LYS 11 HD3 0.12 -0.01 -0.07 -0.04 1.68 1.67 1zofG1 LYS 11 HE2 0.39 -0.04 -0.06 -0.04 2.99 3.25 1zofG1 LYS 11 HE3 0.20 0.09 -0.03 -0.04 2.99 3.21 1zofG1 ALA 12 H 0.29 0.51 0.14 -0.55 8.40 8.80 1zofG1 ALA 12 HA -0.00 0.19 0.74 -0.75 4.34 4.52 1zofG1 ALA 12 HB3 -0.04 0.01 -0.00 -0.04 1.41 1.34 1zofG1 PRO 13 HA 0.07 0.25 0.68 -0.51 4.44 4.93 1zofG1 PRO 13 HB2 0.01 -0.16 0.21 -0.04 2.28 2.30 1zofG1 PRO 13 HB3 0.03 0.03 0.19 -0.04 2.02 2.22 1zofG1 PRO 13 HG2 -0.03 -0.04 0.20 -0.04 2.03 2.12 1zofG1 PRO 13 HG3 -0.04 0.13 0.23 -0.04 2.03 2.30 1zofG1 PRO 13 HD2 -0.04 0.12 0.37 -0.04 3.68 4.10 1zofG1 PRO 13 HD3 -0.05 0.16 0.36 -0.04 3.65 4.07 1zofG1 ALA 14 H 0.13 0.77 0.46 -0.55 8.40 9.21 1zofG1 ALA 14 HA 0.05 0.28 0.94 -0.75 4.34 4.85 1zofG1 ALA 14 HB3 0.02 -0.03 -0.12 -0.04 1.41 1.24 1zofG1 VAL 15 H 0.08 0.63 0.27 -0.55 8.24 8.67 1zofG1 VAL 15 HA 0.15 0.25 1.05 -0.75 4.13 4.83 1zofG1 VAL 15 HB 0.14 -0.04 0.19 -0.04 2.12 2.37 1zofG1 VAL 15 HG13 0.19 0.06 -0.11 -0.04 0.97 1.06 1zofG1 VAL 15 HG23 0.25 -0.03 -0.07 -0.04 0.95 1.06 1zofG1 LEU 16 H 0.14 0.27 0.06 -0.55 8.37 8.29 1zofG1 LEU 16 HA 0.15 -0.01 0.34 -0.75 4.35 4.07 1zofG1 LEU 16 HB2 0.10 -0.05 -0.01 -0.04 1.64 1.65 1zofG1 LEU 16 HB3 0.11 0.01 0.07 -0.04 1.64 1.80 1zofG1 LEU 16 HG 0.19 -0.05 0.02 -0.04 1.64 1.76 1zofG1 LEU 16 HD13 0.11 -0.01 -0.15 -0.04 0.93 0.84 1zofG1 LEU 16 HD23 0.26 0.01 -0.01 -0.04 0.89 1.11 1zofG1 GLY 17 H 0.08 0.14 0.02 -0.55 8.43 8.12 1zofG1 GLY 17 HA2 -0.08 0.27 0.27 -0.51 4.01 3.96 1zofG1 GLY 17 HA3 -0.00 0.24 0.36 -0.51 4.01 4.10 1zofG1 ASN 18 H 0.04 -0.03 -0.44 -0.55 8.53 7.55 1zofG1 ASN 18 HA 0.01 0.20 0.59 -0.75 4.76 4.81 1zofG1 ASN 18 HB2 0.03 0.03 0.15 -0.04 2.88 3.05 1zofG1 ASN 18 HB3 0.03 0.03 0.04 -0.04 2.79 2.85 1zofG1 ASN 18 HD21 0.06 -0.01 -0.02 -0.04 7.03 7.02 1zofG1 ASN 18 HD22 0.05 0.05 0.01 -0.04 7.74 7.81 1zofG1 ASN 19 H 0.03 0.49 -0.63 -0.55 8.53 7.87 1zofG1 ASN 19 HA 0.14 0.08 0.18 -0.75 4.76 4.41 1zofG1 ASN 19 HB2 0.10 0.05 -0.28 -0.04 2.88 2.72 1zofG1 ASN 19 HB3 0.32 -0.07 0.12 -0.04 2.79 3.13 1zofG1 ASN 19 HD21 -0.19 -0.03 -0.06 -0.04 7.03 6.71 1zofG1 ASN 19 HD22 -0.05 -0.02 -0.05 -0.04 7.74 7.58 1zofG1 GLU 20 H 0.09 -0.08 -0.99 -0.55 8.60 7.08 1zofG1 GLU 20 HA 0.08 0.10 0.58 -0.75 4.29 4.29 1zofG1 GLU 20 HB2 0.06 0.10 0.05 -0.04 2.09 2.25 1zofG1 GLU 20 HB3 0.08 -0.12 -0.02 -0.04 1.99 1.89 1zofG1 GLU 20 HG2 0.05 0.01 -0.07 -0.04 2.34 2.29 1zofG1 GLU 20 HG3 0.08 -0.08 -0.34 -0.04 2.34 1.95 1zofG1 VAL 21 H 0.06 0.17 0.13 -0.55 8.24 8.05 1zofG1 VAL 21 HA 0.12 0.29 1.24 -0.75 4.13 5.03 1zofG1 VAL 21 HB 0.05 0.05 -0.03 -0.04 2.12 2.15 1zofG1 VAL 21 HG13 0.02 -0.01 0.14 -0.04 0.97 1.08 1zofG1 VAL 21 HG23 0.06 -0.02 -0.17 -0.04 0.95 0.78 1zofG1 ASP 22 H 0.15 0.34 0.24 -0.55 8.40 8.59 1zofG1 ASP 22 HA 0.12 0.10 0.67 -0.75 4.63 4.77 1zofG1 ASP 22 HB2 0.16 0.04 0.04 -0.04 2.71 2.90 1zofG1 ASP 22 HB3 0.28 -0.01 0.11 -0.04 2.70 3.04 1zofG1 GLU 23 H 0.19 0.15 0.18 -0.55 8.60 8.58 1zofG1 GLU 23 HA 0.08 0.11 0.73 -0.75 4.29 4.45 1zofG1 GLU 23 HB2 0.41 -0.00 0.12 -0.04 2.09 2.57 1zofG1 GLU 23 HB3 0.15 0.03 0.00 -0.04 1.99 2.13 1zofG1 GLU 23 HG2 0.11 0.07 -0.01 -0.04 2.34 2.47 1zofG1 GLU 23 HG3 0.13 0.03 0.03 -0.04 2.34 2.49 1zofG1 HIS 24 H 0.33 0.04 -0.10 -0.55 8.41 8.13 1zofG1 HIS 24 HA 0.11 0.25 0.69 -0.75 4.63 4.93 1zofG1 HIS 24 HB2 0.05 -0.01 0.09 -0.04 3.26 3.35 1zofG1 HIS 24 HB3 0.06 0.05 0.05 -0.04 3.20 3.31 1zofG1 HIS 24 HD2 0.04 0.03 -0.07 -0.04 6.97 6.93 1zofG1 HIS 24 HE1 0.03 0.01 -0.07 -0.04 7.75 7.68 1zofG1 PHE 25 H 0.30 0.47 -0.32 -0.55 8.34 8.24 1zofG1 PHE 25 HA 0.08 0.03 0.43 -0.75 4.62 4.41 1zofG1 PHE 25 HB2 0.10 -0.07 -0.00 -0.04 3.15 3.14 1zofG1 PHE 25 HB3 0.15 0.16 0.08 -0.04 3.06 3.40 1zofG1 PHE 25 HD2 0.10 -0.07 -0.52 -0.04 7.28 6.74 1zofG1 PHE 25 HE2 0.04 -0.01 -0.18 -0.04 7.38 7.19 1zofG1 PHE 25 HZ 0.07 0.09 -0.08 -0.04 7.32 7.35 1zofG1 GLU 26 H -0.05 0.18 0.23 -0.55 8.60 8.41 1zofG1 GLU 26 HA 0.08 0.44 1.06 -0.75 4.29 5.11 1zofG1 GLU 26 HB2 -0.04 -0.04 0.13 -0.04 2.09 2.11 1zofG1 GLU 26 HB3 -0.04 -0.06 -0.05 -0.04 1.99 1.81 1zofG1 GLU 26 HG2 0.07 0.05 -0.05 -0.04 2.34 2.37 1zofG1 GLU 26 HG3 0.08 0.11 -0.06 -0.04 2.34 2.43 1zofG1 LEU 27 H -0.56 0.34 0.15 -0.55 8.37 7.75 1zofG1 LEU 27 HA -0.06 0.08 0.26 -0.75 4.35 3.87 1zofG1 LEU 27 HB2 -1.66 0.01 0.05 -0.04 1.64 0.00 1zofG1 LEU 27 HB3 -0.56 -0.15 0.19 -0.04 1.64 1.08 1zofG1 LEU 27 HG -0.10 0.04 -0.39 -0.04 1.64 1.15 1zofG1 LEU 27 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.73 1zofG1 LEU 27 HD23 0.03 0.02 -0.19 -0.04 0.89 0.71 1zofG1 SER 28 H -0.15 0.07 -0.10 -0.55 8.46 7.73 1zofG1 SER 28 HA -0.04 0.08 0.17 -0.75 4.49 3.95 1zofG1 SER 28 HB2 -0.02 0.07 0.07 -0.04 3.95 4.03 1zofG1 SER 28 HB3 -0.04 -0.00 0.07 -0.04 3.93 3.91 1zofG1 LYS 29 H -0.09 0.28 -1.18 -0.55 8.42 6.88 1zofG1 LYS 29 HA -0.05 0.21 0.98 -0.75 4.32 4.71 1zofG1 LYS 29 HB2 -0.13 0.07 0.15 -0.04 1.87 1.92 1zofG1 LYS 29 HB3 -0.12 -0.01 0.02 -0.04 1.79 1.64 1zofG1 LYS 29 HG2 -0.05 -0.05 -0.01 -0.04 1.46 1.31 1zofG1 LYS 29 HG3 -0.05 0.03 0.01 -0.04 1.46 1.41 1zofG1 LYS 29 HD2 -0.04 0.22 -0.90 -0.04 1.69 0.92 1zofG1 LYS 29 HD3 -0.04 -0.11 -0.27 -0.04 1.68 1.22 1zofG1 LYS 29 HE2 -0.02 0.04 -0.05 -0.04 2.99 2.92 1zofG1 LYS 29 HE3 -0.02 -0.00 -0.10 -0.04 2.99 2.82 1zofG1 ASN 30 H -0.20 0.25 0.16 -0.55 8.53 8.19 1zofG1 ASN 30 HA -0.09 0.10 0.35 -0.75 4.76 4.36 1zofG1 ASN 30 HB2 -0.10 -0.02 0.09 -0.04 2.88 2.82 1zofG1 ASN 30 HB3 -0.08 -0.02 0.16 -0.04 2.79 2.81 1zofG1 ASN 30 HD21 -0.64 -0.07 -0.00 -0.04 7.03 6.28 1zofG1 ASN 30 HD22 -0.34 0.02 0.02 -0.04 7.74 7.40 1zofG1 LEU 31 H -0.02 0.67 -0.35 -0.55 8.37 8.13 1zofG1 LEU 31 HA 0.06 -0.05 0.32 -0.75 4.35 3.92 1zofG1 LEU 31 HB2 0.02 0.14 -0.02 -0.04 1.64 1.74 1zofG1 LEU 31 HB3 0.06 -0.15 -0.04 -0.04 1.64 1.47 1zofG1 LEU 31 HG 0.03 0.01 -0.14 -0.04 1.64 1.49 1zofG1 LEU 31 HD13 0.04 -0.05 -0.26 -0.04 0.93 0.63 1zofG1 LEU 31 HD23 -0.01 -0.04 -0.45 -0.04 0.89 0.35 1zofG1 GLY 32 H 0.09 0.18 0.06 -0.55 8.43 8.22 1zofG1 GLY 32 HA2 -0.03 0.13 0.65 -0.51 4.01 4.24 1zofG1 GLY 32 HA3 0.01 0.11 0.48 -0.51 4.01 4.10 1zofG1 LYS 33 H -0.11 0.27 0.31 -0.55 8.42 8.34 1zofG1 LYS 33 HA -0.03 0.17 0.76 -0.75 4.32 4.46 1zofG1 LYS 33 HB2 -0.10 0.03 0.19 -0.04 1.87 1.95 1zofG1 LYS 33 HB3 -0.05 -0.01 0.14 -0.04 1.79 1.83 1zofG1 LYS 33 HG2 -0.02 -0.01 0.05 -0.04 1.46 1.44 1zofG1 LYS 33 HG3 -0.02 0.02 -0.06 -0.04 1.46 1.35 1zofG1 LYS 33 HD2 -0.06 0.03 0.16 -0.04 1.69 1.78 1zofG1 LYS 33 HD3 0.01 0.01 0.06 -0.04 1.68 1.73 1zofG1 LYS 33 HE2 -0.10 -0.21 0.14 -0.04 2.99 2.79 1zofG1 LYS 33 HE3 -0.14 0.09 0.03 -0.04 2.99 2.92 1zofG1 ASN 34 H -0.25 0.62 0.37 -0.55 8.53 8.72 1zofG1 ASN 34 HA -0.07 0.15 0.95 -0.75 4.76 5.03 1zofG1 ASN 34 HB2 -1.14 0.13 0.04 -0.04 2.88 1.86 1zofG1 ASN 34 HB3 -0.25 -0.07 0.16 -0.04 2.79 2.59 1zofG1 ASN 34 HD21 -0.20 -0.10 -0.09 -0.04 7.03 6.61 1zofG1 ASN 34 HD22 -0.55 0.52 0.25 -0.04 7.74 7.92 1zofG1 GLY 35 H 0.04 0.12 0.00 -0.55 8.43 8.05 1zofG1 GLY 35 HA2 0.18 -0.01 -0.02 -0.51 4.01 3.65 1zofG1 GLY 35 HA3 0.43 0.42 1.01 -0.51 4.01 5.36 1zofG1 VAL 36 H 0.17 0.67 0.41 -0.55 8.24 8.95 1zofG1 VAL 36 HA 0.23 0.17 0.95 -0.75 4.13 4.72 1zofG1 VAL 36 HB 0.08 -0.04 -0.15 -0.04 2.12 1.96 1zofG1 VAL 36 HG13 0.07 -0.07 -0.17 -0.04 0.97 0.77 1zofG1 VAL 36 HG23 0.10 0.01 -0.29 -0.04 0.95 0.73 1zofG1 ILE 37 H -0.03 0.52 0.15 -0.55 8.25 8.34 1zofG1 ILE 37 HA -0.08 0.34 1.05 -0.75 4.18 4.73 1zofG1 ILE 37 HB -0.35 0.01 0.21 -0.04 1.89 1.72 1zofG1 ILE 37 HG12 -0.31 0.00 -0.29 -0.04 1.49 0.86 1zofG1 ILE 37 HG13 -0.81 -0.02 -0.12 -0.04 1.21 0.21 1zofG1 ILE 37 HG23 -0.19 -0.03 -0.19 -0.04 0.93 0.49 1zofG1 ILE 37 HD13 -0.31 0.03 -0.09 -0.04 0.88 0.47 1zofG1 LEU 38 H 0.08 0.52 0.23 -0.55 8.37 8.65 1zofG1 LEU 38 HA -0.08 0.25 0.86 -0.75 4.35 4.63 1zofG1 LEU 38 HB2 0.02 -0.03 -0.02 -0.04 1.64 1.56 1zofG1 LEU 38 HB3 0.13 -0.02 0.10 -0.04 1.64 1.81 1zofG1 LEU 38 HG -0.35 -0.01 -0.29 -0.04 1.64 0.94 1zofG1 LEU 38 HD13 -0.29 0.05 -0.10 -0.04 0.93 0.55 1zofG1 LEU 38 HD23 -0.45 -0.01 -0.15 -0.04 0.89 0.23 1zofG1 PHE 39 H -0.35 0.64 0.41 -0.55 8.34 8.48 1zofG1 PHE 39 HA 0.04 0.25 1.03 -0.75 4.62 5.19 1zofG1 PHE 39 HB2 -0.13 0.01 0.04 -0.04 3.15 3.02 1zofG1 PHE 39 HB3 -0.55 -0.03 -0.31 -0.04 3.06 2.13 1zofG1 PHE 39 HD2 -0.41 0.14 -0.21 -0.04 7.28 6.75 1zofG1 PHE 39 HE2 -0.61 -0.03 -0.33 -0.04 7.38 6.36 1zofG1 PHE 39 HZ -0.75 0.00 -0.14 -0.04 7.32 6.39 1zofG1 PHE 40 H 0.41 0.73 0.43 -0.55 8.34 9.35 1zofG1 PHE 40 HA -0.39 0.33 1.17 -0.75 4.62 4.97 1zofG1 PHE 40 HB2 0.01 0.14 0.14 -0.04 3.15 3.39 1zofG1 PHE 40 HB3 -0.17 -0.07 0.04 -0.04 3.06 2.82 1zofG1 PHE 40 HD2 -0.07 0.07 -0.12 -0.04 7.28 7.13 1zofG1 PHE 40 HE2 -0.20 -0.06 -0.31 -0.04 7.38 6.78 1zofG1 PHE 40 HZ -0.64 0.04 -0.28 -0.04 7.32 6.39 1zofG1 TRP 41 H -0.31 0.45 0.29 -0.55 7.97 7.85 1zofG1 TRP 41 HA 0.13 0.11 0.52 -0.75 4.62 4.63 1zofG1 TRP 41 HB2 0.17 -0.02 0.05 -0.04 3.23 3.40 1zofG1 TRP 41 HB3 0.17 0.03 -0.20 -0.04 3.23 3.18 1zofG1 TRP 41 HD1 0.10 -0.04 -0.47 -0.04 7.22 6.78 1zofG1 TRP 41 HE1 0.12 -0.11 -0.33 -0.04 10.20 9.84 1zofG1 TRP 41 HE3 -0.44 0.02 -0.27 -0.04 7.59 6.86 1zofG1 TRP 41 HZ2 0.25 -0.03 -0.16 -0.04 7.44 7.45 1zofG1 TRP 41 HZ3 -0.62 -0.07 -0.08 -0.04 7.13 6.32 1zofG1 TRP 41 HH2 -0.25 0.02 -0.21 -0.04 7.19 6.70 1zofG1 PRO 42 HA 0.04 0.15 0.50 -0.51 4.44 4.62 1zofG1 PRO 42 HB2 0.16 -0.08 0.17 -0.04 2.28 2.49 1zofG1 PRO 42 HB3 0.06 0.04 0.08 -0.04 2.02 2.15 1zofG1 PRO 42 HG2 0.11 -0.00 0.06 -0.04 2.03 2.16 1zofG1 PRO 42 HG3 0.06 0.15 0.11 -0.04 2.03 2.32 1zofG1 PRO 42 HD2 0.35 0.07 0.14 -0.04 3.68 4.21 1zofG1 PRO 42 HD3 0.25 0.11 0.10 -0.04 3.65 4.07 1zofG1 LYS 43 H 0.33 0.21 0.02 -0.55 8.42 8.42 1zofG1 LYS 43 HA 0.08 -0.02 0.63 -0.75 4.32 4.26 1zofG1 LYS 43 HB2 0.02 0.13 -0.02 -0.04 1.87 1.96 1zofG1 LYS 43 HB3 0.03 0.10 -0.09 -0.04 1.79 1.79 1zofG1 LYS 43 HG2 0.09 -0.12 -0.21 -0.04 1.46 1.17 1zofG1 LYS 43 HG3 0.09 -0.01 -0.04 -0.04 1.46 1.46 1zofG1 LYS 43 HD2 0.08 -0.05 -0.06 -0.04 1.69 1.62 1zofG1 LYS 43 HD3 0.06 0.10 -0.10 -0.04 1.68 1.69 1zofG1 LYS 43 HE2 0.03 0.03 -0.09 -0.04 2.99 2.92 1zofG1 LYS 43 HE3 0.05 -0.04 -0.10 -0.04 2.99 2.86 1zofG1 ASP 44 H 0.03 0.03 0.08 -0.55 8.40 8.00 1zofG1 ASP 44 HA -1.69 0.09 0.41 -0.75 4.63 2.68 1zofG1 ASP 44 HB2 -0.16 -0.01 -0.05 -0.04 2.71 2.44 1zofG1 ASP 44 HB3 -1.04 0.07 0.03 -0.04 2.70 1.72 1zofG1 PHE 45 H -3.70 0.15 0.11 -0.55 8.34 4.35 1zofG1 PHE 45 HA -0.39 0.18 0.30 -0.75 4.62 3.96 1zofG1 PHE 45 HB2 -0.33 0.02 -0.31 -0.04 3.15 2.49 1zofG1 PHE 45 HB3 -0.23 0.03 0.14 -0.04 3.06 2.96 1zofG1 PHE 45 HD2 -0.21 -0.01 -0.13 -0.04 7.28 6.88 1zofG1 PHE 45 HE2 0.08 0.04 -0.10 -0.04 7.38 7.37 1zofG1 PHE 45 HZ 0.16 0.10 -0.47 -0.04 7.32 7.07 1zofG1 THR 46 H -0.22 -0.01 -0.43 -0.55 8.28 7.07 1zofG1 THR 46 HA 0.19 0.02 0.36 -0.75 4.39 4.20 1zofG1 THR 46 HB 0.11 0.14 0.07 -0.04 4.32 4.60 1zofG1 THR 46 HG23 0.22 0.01 -0.05 -0.04 1.22 1.36 1zofG1 PHE 47 H 0.47 0.06 0.18 -0.55 8.34 8.49 1zofG1 PHE 47 HA 0.09 0.25 0.76 -0.75 4.62 4.96 1zofG1 PHE 47 HB2 0.04 -0.06 0.05 -0.04 3.15 3.14 1zofG1 PHE 47 HB3 0.05 -0.01 0.13 -0.04 3.06 3.18 1zofG1 PHE 47 HD2 0.04 -0.08 0.03 -0.04 7.28 7.24 1zofG1 PHE 47 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.36 1zofG1 PHE 47 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.26 1zofG1 VAL 48 H 0.20 -0.05 -0.06 -0.55 8.24 7.78 1zofG1 VAL 48 HA 0.11 0.14 0.71 -0.75 4.13 4.34 1zofG1 VAL 48 HB 0.11 -0.03 0.08 -0.04 2.12 2.23 1zofG1 VAL 48 HG13 0.11 0.04 -0.21 -0.04 0.97 0.87 1zofG1 VAL 48 HG23 0.07 -0.02 0.10 -0.04 0.95 1.06 1zofG1 CYS 49 H 0.07 0.07 0.12 -0.55 8.50 8.22 1zofG1 CYS 49 HA 0.06 0.27 0.40 -0.75 4.58 4.56 1zofG1 CYS 49 HB2 0.04 0.05 0.16 -0.04 2.97 3.18 1zofG1 CYS 49 HB3 0.04 -0.13 0.11 -0.04 2.97 2.94 1zofG1 PRO 50 HA 0.13 0.09 0.39 -0.51 4.44 4.54 1zofG1 PRO 50 HB2 -0.12 -0.03 0.00 -0.04 2.28 2.09 1zofG1 PRO 50 HB3 -0.12 -0.00 0.12 -0.04 2.02 1.98 1zofG1 PRO 50 HG2 -0.07 0.19 0.06 -0.04 2.03 2.17 1zofG1 PRO 50 HG3 0.28 0.10 0.07 -0.04 2.03 2.44 1zofG1 PRO 50 HD2 -0.00 0.06 0.18 -0.04 3.68 3.88 1zofG1 PRO 50 HD3 0.08 0.31 0.21 -0.04 3.65 4.21 1zofG1 THR 51 H 0.03 0.08 -0.91 -0.55 8.28 6.93 1zofG1 THR 51 HA 0.00 0.01 0.33 -0.75 4.39 3.97 1zofG1 THR 51 HB 0.03 -0.12 0.09 -0.04 4.32 4.28 1zofG1 THR 51 HG23 0.03 0.03 -0.04 -0.04 1.22 1.19 1zofG1 GLU 52 H 0.11 0.18 -0.05 -0.55 8.60 8.29 1zofG1 GLU 52 HA 0.15 -0.12 0.45 -0.75 4.29 4.01 1zofG1 GLU 52 HB2 0.25 0.03 0.18 -0.04 2.09 2.51 1zofG1 GLU 52 HB3 0.51 0.05 -0.06 -0.04 1.99 2.45 1zofG1 GLU 52 HG2 0.20 0.01 0.11 -0.04 2.34 2.62 1zofG1 GLU 52 HG3 0.35 0.09 0.12 -0.04 2.34 2.86 1zofG1 ILE 53 H 0.02 0.55 0.08 -0.55 8.25 8.35 1zofG1 ILE 53 HA 0.21 0.05 0.33 -0.75 4.18 4.01 1zofG1 ILE 53 HB -0.25 -0.01 0.01 -0.04 1.89 1.60 1zofG1 ILE 53 HG12 -0.36 -0.03 0.09 -0.04 1.49 1.14 1zofG1 ILE 53 HG13 -0.58 0.02 0.02 -0.04 1.21 0.62 1zofG1 ILE 53 HG23 -0.16 0.01 -0.11 -0.04 0.93 0.64 1zofG1 ILE 53 HD13 -1.49 0.00 -0.09 -0.04 0.88 -0.74 1zofG1 ILE 54 H -0.04 0.13 -0.49 -0.55 8.25 7.31 1zofG1 ILE 54 HA -0.05 0.12 0.38 -0.75 4.18 3.88 1zofG1 ILE 54 HB -0.03 0.00 0.10 -0.04 1.89 1.92 1zofG1 ILE 54 HG12 -0.10 0.11 -0.01 -0.04 1.49 1.45 1zofG1 ILE 54 HG13 -0.09 -0.07 -0.16 -0.04 1.21 0.84 1zofG1 ILE 54 HG23 -0.04 0.01 -0.16 -0.04 0.93 0.70 1zofG1 ILE 54 HD13 -0.04 -0.00 -0.02 -0.04 0.88 0.77 1zofG1 ALA 55 H -0.03 0.56 0.03 -0.55 8.40 8.41 1zofG1 ALA 55 HA -0.08 0.01 0.35 -0.75 4.34 3.87 1zofG1 ALA 55 HB3 -0.14 -0.01 0.03 -0.04 1.41 1.25 1zofG1 PHE 56 H 0.01 0.43 -0.49 -0.55 8.34 7.73 1zofG1 PHE 56 HA -0.15 0.02 0.54 -0.75 4.62 4.27 1zofG1 PHE 56 HB2 -0.57 0.22 0.09 -0.04 3.15 2.85 1zofG1 PHE 56 HB3 -0.77 0.00 -0.12 -0.04 3.06 2.13 1zofG1 PHE 56 HD2 -0.69 0.09 -0.06 -0.04 7.28 6.58 1zofG1 PHE 56 HE2 -0.61 -0.01 -0.15 -0.04 7.38 6.57 1zofG1 PHE 56 HZ -0.32 0.02 -0.26 -0.04 7.32 6.71 1zofG1 ASP 57 H 0.19 0.59 -0.03 -0.55 8.40 8.60 1zofG1 ASP 57 HA 0.42 -0.06 0.45 -0.75 4.63 4.69 1zofG1 ASP 57 HB2 0.16 0.09 0.18 -0.04 2.71 3.10 1zofG1 ASP 57 HB3 0.05 0.06 0.22 -0.04 2.70 2.98 1zofG1 LYS 58 H 0.04 0.49 -0.09 -0.55 8.42 8.30 1zofG1 LYS 58 HA 0.02 0.04 0.40 -0.75 4.32 4.02 1zofG1 LYS 58 HB2 -0.03 -0.00 0.14 -0.04 1.87 1.94 1zofG1 LYS 58 HB3 -0.02 -0.02 0.03 -0.04 1.79 1.74 1zofG1 LYS 58 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.43 1zofG1 LYS 58 HG3 -0.02 0.21 -0.01 -0.04 1.46 1.61 1zofG1 LYS 58 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.55 1zofG1 LYS 58 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 1zofG1 LYS 58 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 1zofG1 LYS 58 HE3 -0.04 -0.04 -0.09 -0.04 2.99 2.78 1zofG1 ARG 59 H 0.01 0.37 -0.10 -0.55 8.46 8.18 1zofG1 ARG 59 HA 0.01 -0.03 0.33 -0.75 4.34 3.89 1zofG1 ARG 59 HB2 0.12 0.12 0.05 -0.04 1.90 2.15 1zofG1 ARG 59 HB3 -0.16 -0.08 0.14 -0.04 1.80 1.66 1zofG1 ARG 59 HG2 -0.10 -0.05 0.01 -0.04 1.67 1.49 1zofG1 ARG 59 HG3 -0.08 0.08 0.09 -0.04 1.67 1.73 1zofG1 ARG 59 HD2 -0.16 -0.06 -0.33 -0.04 3.22 2.64 1zofG1 ARG 59 HD3 -0.22 0.03 -0.05 -0.04 3.22 2.94 1zofG1 VAL 60 H 0.18 0.45 -0.86 -0.55 8.24 7.46 1zofG1 VAL 60 HA 0.34 0.03 0.30 -0.75 4.13 4.04 1zofG1 VAL 60 HB 0.27 -0.07 0.02 -0.04 2.12 2.29 1zofG1 VAL 60 HG13 0.38 -0.01 0.17 -0.04 0.97 1.47 1zofG1 VAL 60 HG23 0.14 0.09 0.13 -0.04 0.95 1.27 1zofG1 LYS 61 H 0.12 0.30 -0.10 -0.55 8.42 8.18 1zofG1 LYS 61 HA 0.14 0.09 0.44 -0.75 4.32 4.23 1zofG1 LYS 61 HB2 0.04 0.01 0.12 -0.04 1.87 2.00 1zofG1 LYS 61 HB3 0.03 -0.00 0.01 -0.04 1.79 1.79 1zofG1 LYS 61 HG2 0.02 0.00 0.04 -0.04 1.46 1.48 1zofG1 LYS 61 HG3 0.05 0.05 0.10 -0.04 1.46 1.63 1zofG1 LYS 61 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 1zofG1 LYS 61 HD3 0.00 -0.02 0.02 -0.04 1.68 1.65 1zofG1 LYS 61 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 1zofG1 LYS 61 HE3 0.01 0.03 0.04 -0.04 2.99 3.02 1zofG1 ASP 62 H 0.05 0.16 -0.12 -0.55 8.40 7.95 1zofG1 ASP 62 HA 0.02 0.04 0.44 -0.75 4.63 4.38 1zofG1 ASP 62 HB2 -0.20 0.06 0.10 -0.04 2.71 2.62 1zofG1 ASP 62 HB3 -0.10 0.01 0.04 -0.04 2.70 2.62 1zofG1 PHE 63 H 0.08 0.51 -0.02 -0.55 8.34 8.35 1zofG1 PHE 63 HA 0.17 -0.04 0.29 -0.75 4.62 4.29 1zofG1 PHE 63 HB2 0.14 0.11 0.06 -0.04 3.15 3.42 1zofG1 PHE 63 HB3 0.18 0.17 -0.11 -0.04 3.06 3.26 1zofG1 PHE 63 HD2 0.10 0.06 -0.13 -0.04 7.28 7.27 1zofG1 PHE 63 HE2 -0.17 0.03 -0.22 -0.04 7.38 6.99 1zofG1 PHE 63 HZ -0.12 -0.04 -0.11 -0.04 7.32 7.00 1zofG1 HIS 64 H 0.33 0.17 -0.78 -0.55 8.41 7.58 1zofG1 HIS 64 HA 0.17 0.06 0.37 -0.75 4.63 4.47 1zofG1 HIS 64 HB2 0.15 0.25 0.19 -0.04 3.26 3.81 1zofG1 HIS 64 HB3 0.09 0.10 0.18 -0.04 3.20 3.54 1zofG1 HIS 64 HD2 0.12 -0.02 -0.02 -0.04 6.97 7.00 1zofG1 HIS 64 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.70 1zofG1 GLU 65 H 0.18 0.64 0.21 -0.55 8.60 9.09 1zofG1 GLU 65 HA 0.12 -0.03 0.43 -0.75 4.29 4.06 1zofG1 GLU 65 HB2 0.05 0.08 0.27 -0.04 2.09 2.45 1zofG1 GLU 65 HB3 0.04 -0.05 0.02 -0.04 1.99 1.96 1zofG1 GLU 65 HG2 0.03 -0.05 0.06 -0.04 2.34 2.35 1zofG1 GLU 65 HG3 0.06 0.16 0.09 -0.04 2.34 2.61 1zofG1 LYS 66 H 0.07 0.54 -0.13 -0.55 8.42 8.34 1zofG1 LYS 66 HA -0.02 0.03 0.38 -0.75 4.32 3.96 1zofG1 LYS 66 HB2 0.13 0.06 -0.01 -0.04 1.87 2.01 1zofG1 LYS 66 HB3 0.04 -0.00 0.11 -0.04 1.79 1.90 1zofG1 LYS 66 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 1zofG1 LYS 66 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 1zofG1 LYS 66 HD2 -0.00 -0.00 -0.16 -0.04 1.69 1.49 1zofG1 LYS 66 HD3 0.03 0.01 -0.13 -0.04 1.68 1.55 1zofG1 LYS 66 HE2 -0.07 -0.05 -0.08 -0.04 2.99 2.74 1zofG1 LYS 66 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 1zofG1 GLY 67 H -0.01 0.57 -0.98 -0.55 8.43 7.46 1zofG1 GLY 67 HA2 -0.11 0.04 0.39 -0.51 4.01 3.81 1zofG1 GLY 67 HA3 -0.24 -0.03 0.52 -0.51 4.01 3.75 1zofG1 PHE 68 H 0.07 0.75 0.06 -0.55 8.34 8.67 1zofG1 PHE 68 HA 0.02 0.20 1.14 -0.75 4.62 5.23 1zofG1 PHE 68 HB2 0.25 0.13 0.06 -0.04 3.15 3.54 1zofG1 PHE 68 HB3 0.12 -0.03 -0.15 -0.04 3.06 2.96 1zofG1 PHE 68 HD2 0.13 0.03 -0.47 -0.04 7.28 6.93 1zofG1 PHE 68 HE2 0.08 0.07 -0.27 -0.04 7.38 7.22 1zofG1 PHE 68 HZ 0.08 -0.01 -0.10 -0.04 7.32 7.24 1zofG1 ASN 69 H 0.14 0.24 0.29 -0.55 8.53 8.66 1zofG1 ASN 69 HA 0.00 0.10 0.49 -0.75 4.76 4.60 1zofG1 ASN 69 HB2 0.08 -0.04 0.03 -0.04 2.88 2.91 1zofG1 ASN 69 HB3 0.10 -0.04 -0.03 -0.04 2.79 2.78 1zofG1 ASN 69 HD21 0.07 -0.06 -0.04 -0.04 7.03 6.96 1zofG1 ASN 69 HD22 0.12 -0.06 -0.00 -0.04 7.74 7.76 1zofG1 VAL 70 H 0.13 0.20 0.12 -0.55 8.24 8.14 1zofG1 VAL 70 HA -0.07 0.24 1.01 -0.75 4.13 4.56 1zofG1 VAL 70 HB 0.12 -0.05 0.14 -0.04 2.12 2.28 1zofG1 VAL 70 HG13 -0.35 -0.00 -0.19 -0.04 0.97 0.39 1zofG1 VAL 70 HG23 -0.08 0.04 -0.22 -0.04 0.95 0.65 1zofG1 ILE 71 H -0.03 0.48 0.15 -0.55 8.25 8.30 1zofG1 ILE 71 HA 0.07 0.23 1.06 -0.75 4.18 4.79 1zofG1 ILE 71 HB -0.02 -0.07 0.04 -0.04 1.89 1.81 1zofG1 ILE 71 HG12 0.27 0.05 -0.20 -0.04 1.49 1.57 1zofG1 ILE 71 HG13 0.12 -0.09 -0.31 -0.04 1.21 0.89 1zofG1 ILE 71 HG23 -0.16 0.01 -0.15 -0.04 0.93 0.59 1zofG1 ILE 71 HD13 0.29 0.04 -0.15 -0.04 0.88 1.02 1zofG1 GLY 72 H 0.02 0.58 0.26 -0.55 8.43 8.74 1zofG1 GLY 72 HA2 -1.30 0.26 0.93 -0.51 4.01 3.39 1zofG1 GLY 72 HA3 -0.33 -0.01 0.32 -0.51 4.01 3.47 1zofG1 VAL 73 H -0.97 0.60 0.42 -0.55 8.24 7.74 1zofG1 VAL 73 HA -0.60 0.15 0.90 -0.75 4.13 3.83 1zofG1 VAL 73 HB -0.72 0.01 -0.12 -0.04 2.12 1.24 1zofG1 VAL 73 HG13 -1.63 -0.00 -0.20 -0.04 0.97 -0.90 1zofG1 VAL 73 HG23 -0.51 -0.03 -0.26 -0.04 0.95 0.12 1zofG1 SER 74 H -0.46 0.60 0.35 -0.55 8.46 8.40 1zofG1 SER 74 HA -0.74 0.23 0.79 -0.75 4.49 4.02 1zofG1 SER 74 HB2 -2.40 0.09 -0.15 -0.04 3.95 1.45 1zofG1 SER 74 HB3 -0.07 0.01 -0.01 -0.04 3.93 3.81 1zofG1 ILE 75 H -0.23 0.32 0.25 -0.55 8.25 8.04 1zofG1 ILE 75 HA -0.14 0.15 0.59 -0.75 4.18 4.04 1zofG1 ILE 75 HB -0.07 0.09 0.22 -0.04 1.89 2.09 1zofG1 ILE 75 HG12 -0.04 0.14 0.30 -0.04 1.49 1.85 1zofG1 ILE 75 HG13 -0.11 -0.02 0.31 -0.04 1.21 1.35 1zofG1 ILE 75 HG23 -0.07 -0.01 0.06 -0.04 0.93 0.88 1zofG1 ILE 75 HD13 -0.05 -0.00 -0.17 -0.04 0.88 0.62 1zofG1 ASP 76 H -0.19 -0.06 -0.45 -0.55 8.40 7.15 1zofG1 ASP 76 HA -0.12 0.18 0.53 -0.75 4.63 4.46 1zofG1 ASP 76 HB2 -0.17 -0.02 -0.04 -0.04 2.71 2.44 1zofG1 ASP 76 HB3 -0.14 0.00 0.02 -0.04 2.70 2.54 1zofG1 SER 77 H -0.12 0.14 0.13 -0.55 8.46 8.06 1zofG1 SER 77 HA -0.13 0.19 0.65 -0.75 4.49 4.44 1zofG1 SER 77 HB2 -0.04 -0.04 0.12 -0.04 3.95 3.95 1zofG1 SER 77 HB3 -0.06 0.15 0.11 -0.04 3.93 4.09 1zofG1 GLU 78 H -0.03 0.24 0.16 -0.55 8.60 8.43 1zofG1 GLU 78 HA 0.19 0.09 0.30 -0.75 4.29 4.12 1zofG1 GLU 78 HB2 0.13 0.08 -0.07 -0.04 2.09 2.18 1zofG1 GLU 78 HB3 0.09 0.07 -0.01 -0.04 1.99 2.10 1zofG1 GLU 78 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.27 1zofG1 GLU 78 HG3 0.04 0.10 -0.03 -0.04 2.34 2.41 1zofG1 GLN 79 H 0.02 0.08 -0.23 -0.55 8.47 7.80 1zofG1 GLN 79 HA 0.07 0.11 0.32 -0.75 4.36 4.09 1zofG1 GLN 79 HB2 0.04 0.05 -0.10 -0.04 2.15 2.11 1zofG1 GLN 79 HB3 0.02 0.08 0.06 -0.04 2.02 2.14 1zofG1 GLN 79 HG2 0.00 -0.20 0.02 -0.04 2.40 2.19 1zofG1 GLN 79 HG3 -0.00 0.08 0.02 -0.04 2.39 2.45 1zofG1 GLN 79 HE21 -0.02 0.04 0.01 -0.04 6.97 6.96 1zofG1 GLN 79 HE22 -0.02 0.04 0.02 -0.04 7.69 7.69 1zofG1 VAL 80 H 0.05 0.20 -0.36 -0.55 8.24 7.59 1zofG1 VAL 80 HA 0.25 0.14 0.57 -0.75 4.13 4.34 1zofG1 VAL 80 HB 0.15 0.06 0.00 -0.04 2.12 2.29 1zofG1 VAL 80 HG13 -0.00 0.00 0.02 -0.04 0.97 0.95 1zofG1 VAL 80 HG23 0.08 0.01 -0.23 -0.04 0.95 0.77 1zofG1 HIS 81 H 0.12 0.46 -0.08 -0.55 8.41 8.37 1zofG1 HIS 81 HA 0.35 -0.01 0.29 -0.75 4.63 4.51 1zofG1 HIS 81 HB2 0.19 -0.01 0.13 -0.04 3.26 3.53 1zofG1 HIS 81 HB3 0.21 0.06 -0.06 -0.04 3.20 3.37 1zofG1 HIS 81 HD2 0.06 -0.00 -0.44 -0.04 6.97 6.55 1zofG1 HIS 81 HE1 0.16 -0.10 -0.15 -0.04 7.75 7.61 1zofG1 PHE 82 H 0.42 0.74 -0.10 -0.55 8.34 8.85 1zofG1 PHE 82 HA 0.12 0.02 0.31 -0.75 4.62 4.31 1zofG1 PHE 82 HB2 0.11 -0.01 0.06 -0.04 3.15 3.27 1zofG1 PHE 82 HB3 0.12 0.11 0.15 -0.04 3.06 3.40 1zofG1 PHE 82 HD2 0.08 0.02 -0.04 -0.04 7.28 7.30 1zofG1 PHE 82 HE2 0.05 0.04 -0.01 -0.04 7.38 7.41 1zofG1 PHE 82 HZ 0.04 -0.00 -0.02 -0.04 7.32 7.29 1zofG1 ALA 83 H 0.47 0.52 -0.07 -0.55 8.40 8.77 1zofG1 ALA 83 HA 0.15 -0.00 0.33 -0.75 4.34 4.07 1zofG1 ALA 83 HB3 0.33 -0.00 0.10 -0.04 1.41 1.79 1zofG1 TRP 84 H 0.40 0.60 -0.55 -0.55 7.97 7.87 1zofG1 TRP 84 HA -0.39 0.03 0.43 -0.75 4.62 3.94 1zofG1 TRP 84 HB2 -0.22 0.06 0.10 -0.04 3.23 3.14 1zofG1 TRP 84 HB3 -0.15 0.09 0.11 -0.04 3.23 3.24 1zofG1 TRP 84 HD1 -1.21 0.07 0.09 -0.04 7.22 6.12 1zofG1 TRP 84 HE1 -0.44 0.54 0.08 -0.04 10.20 10.34 1zofG1 TRP 84 HE3 -0.04 0.06 -0.02 -0.04 7.59 7.55 1zofG1 TRP 84 HZ2 -0.18 0.18 0.04 -0.04 7.44 7.44 1zofG1 TRP 84 HZ3 -0.64 -0.00 -0.08 -0.04 7.13 6.36 1zofG1 TRP 84 HH2 -0.30 0.00 0.01 -0.04 7.19 6.86 1zofG1 LYS 85 H -0.01 0.61 0.01 -0.55 8.42 8.47 1zofG1 LYS 85 HA -0.32 -0.02 0.38 -0.75 4.32 3.60 1zofG1 LYS 85 HB2 -0.26 0.13 0.12 -0.04 1.87 1.82 1zofG1 LYS 85 HB3 -0.22 -0.11 -0.12 -0.04 1.79 1.30 1zofG1 LYS 85 HG2 -0.25 0.01 -0.04 -0.04 1.46 1.14 1zofG1 LYS 85 HG3 -0.08 0.11 0.01 -0.04 1.46 1.47 1zofG1 LYS 85 HD2 -0.07 -0.00 -0.06 -0.04 1.69 1.52 1zofG1 LYS 85 HD3 -0.09 -0.03 -0.01 -0.04 1.68 1.51 1zofG1 LYS 85 HE2 -0.15 -0.05 0.09 -0.04 2.99 2.84 1zofG1 LYS 85 HE3 -0.23 -0.29 0.15 -0.04 2.99 2.58 1zofG1 ASN 86 H -0.23 0.44 -0.19 -0.55 8.53 8.00 1zofG1 ASN 86 HA -0.14 0.04 0.54 -0.75 4.76 4.45 1zofG1 ASN 86 HB2 -0.16 0.05 0.13 -0.04 2.88 2.86 1zofG1 ASN 86 HB3 -0.11 -0.04 0.15 -0.04 2.79 2.76 1zofG1 ASN 86 HD21 -2.49 -0.03 -0.08 -0.04 7.03 4.39 1zofG1 ASN 86 HD22 -1.26 -0.02 -0.18 -0.04 7.74 6.23 1zofG1 THR 87 H -0.10 0.33 -0.48 -0.55 8.28 7.48 1zofG1 THR 87 HA 0.03 0.21 0.93 -0.75 4.39 4.82 1zofG1 THR 87 HB 0.06 -0.06 0.06 -0.04 4.32 4.33 1zofG1 THR 87 HG23 0.17 -0.01 -0.16 -0.04 1.22 1.17 1zofG1 PRO 88 HA -0.04 0.06 0.46 -0.51 4.44 4.41 1zofG1 PRO 88 HB2 0.01 -0.08 0.18 -0.04 2.28 2.34 1zofG1 PRO 88 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1zofG1 PRO 88 HG2 0.01 0.07 0.10 -0.04 2.03 2.18 1zofG1 PRO 88 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 1zofG1 PRO 88 HD2 0.04 0.14 0.22 -0.04 3.68 4.04 1zofG1 PRO 88 HD3 0.02 0.25 0.17 -0.04 3.65 4.05 1zofG1 VAL 89 H -0.07 0.18 0.17 -0.55 8.24 7.98 1zofG1 VAL 89 HA -0.09 0.29 0.22 -0.75 4.13 3.79 1zofG1 VAL 89 HB -0.10 0.08 0.04 -0.04 2.12 2.11 1zofG1 VAL 89 HG13 -0.13 0.02 -0.09 -0.04 0.97 0.73 1zofG1 VAL 89 HG23 -0.05 -0.02 -0.15 -0.04 0.95 0.68 1zofG1 GLU 90 H -0.02 0.01 -0.47 -0.55 8.60 7.56 1zofG1 GLU 90 HA -0.01 0.17 0.64 -0.75 4.29 4.33 1zofG1 GLU 90 HB2 -0.00 0.04 0.00 -0.04 2.09 2.10 1zofG1 GLU 90 HB3 -0.01 0.02 0.06 -0.04 1.99 2.02 1zofG1 GLU 90 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1zofG1 GLU 90 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.32 1zofG1 LYS 91 H 0.00 0.34 -0.26 -0.55 8.42 7.95 1zofG1 LYS 91 HA 0.02 0.10 0.57 -0.75 4.32 4.26 1zofG1 LYS 91 HB2 0.03 -0.03 0.20 -0.04 1.87 2.02 1zofG1 LYS 91 HB3 0.07 0.00 0.14 -0.04 1.79 1.96 1zofG1 LYS 91 HG2 0.02 -0.03 0.00 -0.04 1.46 1.41 1zofG1 LYS 91 HG3 0.03 -0.03 0.07 -0.04 1.46 1.49 1zofG1 LYS 91 HD2 0.05 0.03 0.09 -0.04 1.69 1.82 1zofG1 LYS 91 HD3 0.03 0.02 0.06 -0.04 1.68 1.74 1zofG1 LYS 91 HE2 0.03 -0.00 0.03 -0.04 2.99 3.00 1zofG1 LYS 91 HE3 0.02 -0.02 0.02 -0.04 2.99 2.98 1zofG1 GLY 92 H 0.01 0.16 -0.90 -0.55 8.43 7.15 1zofG1 GLY 92 HA2 0.03 0.04 0.23 -0.51 4.01 3.80 1zofG1 GLY 92 HA3 0.05 0.07 0.41 -0.51 4.01 4.04 1zofG1 GLY 93 H 0.02 0.24 -0.63 -0.55 8.43 7.52 1zofG1 GLY 93 HA2 0.00 0.04 0.32 -0.51 4.01 3.86 1zofG1 GLY 93 HA3 -0.08 0.08 -0.08 -0.51 4.01 3.42 1zofG1 ILE 94 H -0.72 0.70 0.31 -0.55 8.25 7.99 1zofG1 ILE 94 HA -0.78 0.10 0.79 -0.75 4.18 3.54 1zofG1 ILE 94 HB -2.81 -0.08 -0.01 -0.04 1.89 -1.06 1zofG1 ILE 94 HG12 -1.13 -0.08 -0.05 -0.04 1.49 0.19 1zofG1 ILE 94 HG13 -0.70 0.07 -0.03 -0.04 1.21 0.51 1zofG1 ILE 94 HG23 -0.59 0.10 -0.33 -0.04 0.93 0.07 1zofG1 ILE 94 HD13 -1.22 -0.03 0.02 -0.04 0.88 -0.39 1zofG1 GLY 95 H -0.36 0.14 0.25 -0.55 8.43 7.92 1zofG1 GLY 95 HA2 -0.19 0.07 0.50 -0.51 4.01 3.87 1zofG1 GLY 95 HA3 -0.21 0.08 0.59 -0.51 4.01 3.96 1zofG1 GLN 96 H -0.15 0.06 0.14 -0.55 8.47 7.98 1zofG1 GLN 96 HA -0.18 -0.02 0.39 -0.75 4.36 3.80 1zofG1 GLN 96 HB2 -0.10 -0.05 0.13 -0.04 2.15 2.08 1zofG1 GLN 96 HB3 -0.10 0.11 0.03 -0.04 2.02 2.02 1zofG1 GLN 96 HG2 -0.11 -0.05 0.11 -0.04 2.40 2.32 1zofG1 GLN 96 HG3 -0.08 -0.01 0.03 -0.04 2.39 2.30 1zofG1 GLN 96 HE21 -0.21 -0.04 -0.25 -0.04 6.97 6.44 1zofG1 GLN 96 HE22 -0.14 0.03 -0.09 -0.04 7.69 7.45 1zofG1 VAL 97 H -0.25 0.12 0.27 -0.55 8.24 7.83 1zofG1 VAL 97 HA -0.22 0.17 1.01 -0.75 4.13 4.34 1zofG1 VAL 97 HB -0.79 -0.16 0.11 -0.04 2.12 1.24 1zofG1 VAL 97 HG13 -0.36 0.10 -0.08 -0.04 0.97 0.58 1zofG1 VAL 97 HG23 -0.60 0.02 -0.02 -0.04 0.95 0.31 1zofG1 SER 98 H -0.15 0.12 0.20 -0.55 8.46 8.08 1zofG1 SER 98 HA -0.04 0.09 0.55 -0.75 4.49 4.34 1zofG1 SER 98 HB2 0.12 0.02 0.01 -0.04 3.95 4.06 1zofG1 SER 98 HB3 0.03 0.00 0.10 -0.04 3.93 4.02 1zofG1 PHE 99 H -0.27 0.02 0.02 -0.55 8.34 7.56 1zofG1 PHE 99 HA 0.10 0.14 0.73 -0.75 4.62 4.83 1zofG1 PHE 99 HB2 0.11 0.37 0.22 -0.04 3.15 3.81 1zofG1 PHE 99 HB3 0.12 -0.06 0.12 -0.04 3.06 3.21 1zofG1 PHE 99 HD2 0.08 0.16 -0.18 -0.04 7.28 7.30 1zofG1 PHE 99 HE2 0.02 -0.02 -0.11 -0.04 7.38 7.24 1zofG1 PHE 99 HZ -0.01 -0.06 -0.03 -0.04 7.32 7.18 1zofG1 PRO 100 HA 0.10 0.22 0.37 -0.51 4.44 4.61 1zofG1 PRO 100 HB2 0.13 -0.02 -0.12 -0.04 2.28 2.23 1zofG1 PRO 100 HB3 0.31 -0.07 0.06 -0.04 2.02 2.29 1zofG1 PRO 100 HG2 0.18 -0.04 0.16 -0.04 2.03 2.29 1zofG1 PRO 100 HG3 0.43 0.06 0.06 -0.04 2.03 2.54 1zofG1 PRO 100 HD2 0.33 0.45 0.41 -0.04 3.68 4.83 1zofG1 PRO 100 HD3 0.25 0.10 0.27 -0.04 3.65 4.23 1zofG1 MET 101 H 0.02 0.23 0.03 -0.55 8.47 8.20 1zofG1 MET 101 HA 0.02 0.25 0.86 -0.75 4.52 4.89 1zofG1 MET 101 HB2 -0.16 -0.08 0.14 -0.04 2.15 2.01 1zofG1 MET 101 HB3 -0.66 -0.03 -0.08 -0.04 2.03 1.21 1zofG1 MET 101 HG2 0.19 -0.03 -0.15 -0.04 2.63 2.60 1zofG1 MET 101 HG3 -0.08 0.18 -0.29 -0.04 2.56 2.33 1zofG1 MET 101 HE3 0.09 -0.02 -0.08 -0.04 2.10 2.05 1zofG1 VAL 102 H -0.26 0.81 0.30 -0.55 8.24 8.54 1zofG1 VAL 102 HA -0.14 0.17 0.90 -0.75 4.13 4.31 1zofG1 VAL 102 HB -0.47 -0.07 0.07 -0.04 2.12 1.61 1zofG1 VAL 102 HG13 -0.39 0.01 -0.24 -0.04 0.97 0.31 1zofG1 VAL 102 HG23 -0.50 0.04 -0.14 -0.04 0.95 0.30 1zofG1 ALA 103 H -0.02 0.81 0.29 -0.55 8.40 8.93 1zofG1 ALA 103 HA -0.03 0.29 0.81 -0.75 4.34 4.65 1zofG1 ALA 103 HB3 -0.04 -0.03 0.18 -0.04 1.41 1.48 1zofG1 ASP 104 H -0.17 0.92 0.27 -0.55 8.40 8.88 1zofG1 ASP 104 HA -0.15 0.07 0.70 -0.75 4.63 4.50 1zofG1 ASP 104 HB2 -0.25 0.05 -0.07 -0.04 2.71 2.40 1zofG1 ASP 104 HB3 -0.16 0.10 -0.02 -0.04 2.70 2.58 1zofG1 ILE 105 H -0.09 0.36 -0.29 -0.55 8.25 7.68 1zofG1 ILE 105 HA -0.08 0.32 0.35 -0.75 4.18 4.02 1zofG1 ILE 105 HB -0.07 -0.04 0.03 -0.04 1.89 1.78 1zofG1 ILE 105 HG12 -0.04 -0.01 0.02 -0.04 1.49 1.41 1zofG1 ILE 105 HG13 -0.04 0.06 0.04 -0.04 1.21 1.23 1zofG1 ILE 105 HG23 -0.05 0.01 -0.03 -0.04 0.93 0.82 1zofG1 ILE 105 HD13 -0.06 0.01 0.02 -0.04 0.88 0.81 1zofG1 THR 106 H -0.06 0.03 -0.17 -0.55 8.28 7.53 1zofG1 THR 106 HA -0.03 0.31 0.79 -0.75 4.39 4.70 1zofG1 THR 106 HB -0.02 0.09 0.17 -0.04 4.32 4.52 1zofG1 THR 106 HG23 -0.03 0.02 -0.00 -0.04 1.22 1.16 1zofG1 LYS 107 H -0.06 0.45 -0.52 -0.55 8.42 7.73 1zofG1 LYS 107 HA -0.05 0.01 0.25 -0.75 4.32 3.78 1zofG1 LYS 107 HB2 -0.03 0.17 -0.12 -0.04 1.87 1.85 1zofG1 LYS 107 HB3 -0.03 -0.12 -0.00 -0.04 1.79 1.60 1zofG1 LYS 107 HG2 -0.05 0.06 -0.02 -0.04 1.46 1.41 1zofG1 LYS 107 HG3 -0.04 0.04 -0.33 -0.04 1.46 1.09 1zofG1 LYS 107 HD2 -0.03 -0.03 -0.22 -0.04 1.69 1.38 1zofG1 LYS 107 HD3 -0.02 -0.05 -0.28 -0.04 1.68 1.28 1zofG1 LYS 107 HE2 -0.03 -0.06 0.02 -0.04 2.99 2.88 1zofG1 LYS 107 HE3 -0.02 0.12 0.18 -0.04 2.99 3.23 1zofG1 SER 108 H -0.03 -0.01 -0.87 -0.55 8.46 7.00 1zofG1 SER 108 HA -0.01 0.16 0.34 -0.75 4.49 4.23 1zofG1 SER 108 HB2 0.01 0.07 -0.02 -0.04 3.95 3.97 1zofG1 SER 108 HB3 -0.01 0.12 0.02 -0.04 3.93 4.02 1zofG1 ILE 109 H -0.05 0.03 -0.24 -0.55 8.25 7.45 1zofG1 ILE 109 HA 0.12 0.18 0.36 -0.75 4.18 4.09 1zofG1 ILE 109 HB -0.13 -0.06 -0.08 -0.04 1.89 1.58 1zofG1 ILE 109 HG12 -0.14 0.08 -0.11 -0.04 1.49 1.28 1zofG1 ILE 109 HG13 -0.14 -0.12 -0.05 -0.04 1.21 0.87 1zofG1 ILE 109 HG23 -0.10 0.04 -0.27 -0.04 0.93 0.55 1zofG1 ILE 109 HD13 -0.85 0.01 -0.16 -0.04 0.88 -0.17 1zofG1 SER 110 H 0.00 0.07 -0.32 -0.55 8.46 7.67 1zofG1 SER 110 HA -0.30 0.09 0.20 -0.75 4.49 3.73 1zofG1 SER 110 HB2 -0.05 0.19 -0.08 -0.04 3.95 3.97 1zofG1 SER 110 HB3 -0.13 -0.06 -0.21 -0.04 3.93 3.49 1zofG1 ARG 111 H -0.01 0.32 -0.60 -0.55 8.46 7.61 1zofG1 ARG 111 HA -0.04 -0.03 0.48 -0.75 4.34 4.00 1zofG1 ARG 111 HB2 -0.01 0.10 0.15 -0.04 1.90 2.10 1zofG1 ARG 111 HB3 -0.02 0.05 -0.06 -0.04 1.80 1.73 1zofG1 ARG 111 HG2 -0.03 -0.03 0.01 -0.04 1.67 1.58 1zofG1 ARG 111 HG3 -0.03 0.01 -0.04 -0.04 1.67 1.57 1zofG1 ARG 111 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.14 1zofG1 ARG 111 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.09 1zofG1 ASP 112 H 0.04 0.49 0.01 -0.55 8.40 8.39 1zofG1 ASP 112 HA -0.06 0.05 0.35 -0.75 4.63 4.22 1zofG1 ASP 112 HB2 0.17 0.02 0.09 -0.04 2.71 2.95 1zofG1 ASP 112 HB3 -0.09 0.01 0.03 -0.04 2.70 2.61 1zofG1 TYR 113 H 0.14 0.35 -0.46 -0.55 8.29 7.76 1zofG1 TYR 113 HA -0.26 0.16 0.60 -0.75 4.56 4.31 1zofG1 TYR 113 HB2 -0.36 -0.03 -0.09 -0.04 3.06 2.54 1zofG1 TYR 113 HB3 -0.59 -0.04 -0.05 -0.04 2.98 2.25 1zofG1 TYR 113 HD2 -0.68 0.07 -0.10 -0.04 7.15 6.40 1zofG1 TYR 113 HE2 0.02 0.01 -0.12 -0.04 6.85 6.71 1zofG1 ASP 114 H -0.06 0.27 -0.66 -0.55 8.40 7.41 1zofG1 ASP 114 HA -0.04 -0.04 0.42 -0.75 4.63 4.21 1zofG1 ASP 114 HB2 -0.04 0.09 -0.11 -0.04 2.71 2.60 1zofG1 ASP 114 HB3 -0.01 0.10 -0.02 -0.04 2.70 2.72 1zofG1 VAL 115 H -0.13 0.70 0.12 -0.55 8.24 8.37 1zofG1 VAL 115 HA -0.02 0.24 0.79 -0.75 4.13 4.38 1zofG1 VAL 115 HB -0.18 -0.21 0.10 -0.04 2.12 1.79 1zofG1 VAL 115 HG13 -0.02 0.06 -0.31 -0.04 0.97 0.67 1zofG1 VAL 115 HG23 -0.86 0.01 -0.12 -0.04 0.95 -0.05 1zofG1 LEU 116 H -0.06 0.16 -0.12 -0.55 8.37 7.80 1zofG1 LEU 116 HA -0.01 0.05 0.23 -0.75 4.35 3.86 1zofG1 LEU 116 HB2 -0.04 -0.02 -0.23 -0.04 1.64 1.31 1zofG1 LEU 116 HB3 -0.03 -0.02 -0.11 -0.04 1.64 1.44 1zofG1 LEU 116 HG -0.03 -0.05 -0.20 -0.04 1.64 1.31 1zofG1 LEU 116 HD13 -0.03 0.02 -0.18 -0.04 0.93 0.70 1zofG1 LEU 116 HD23 0.01 0.02 -0.49 -0.04 0.89 0.39 1zofG1 PHE 117 H 0.16 0.83 0.31 -0.55 8.34 9.09 1zofG1 PHE 117 HA -0.02 0.12 0.83 -0.75 4.62 4.79 1zofG1 PHE 117 HB2 -0.01 0.05 -0.03 -0.04 3.15 3.12 1zofG1 PHE 117 HB3 -0.01 0.14 0.16 -0.04 3.06 3.31 1zofG1 PHE 117 HD2 -0.00 -0.02 -0.06 -0.04 7.28 7.15 1zofG1 PHE 117 HE2 0.00 0.00 -0.04 -0.04 7.38 7.30 1zofG1 PHE 117 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 1zofG1 GLU 118 H -0.37 0.24 0.11 -0.55 8.60 8.03 1zofG1 GLU 118 HA -0.27 0.07 0.30 -0.75 4.29 3.63 1zofG1 GLU 118 HB2 -0.28 0.15 -0.13 -0.04 2.09 1.79 1zofG1 GLU 118 HB3 -0.20 0.03 0.20 -0.04 1.99 1.98 1zofG1 GLU 118 HG2 -0.52 0.03 0.04 -0.04 2.34 1.85 1zofG1 GLU 118 HG3 -1.87 -0.05 -0.14 -0.04 2.34 0.24 1zofG1 GLU 119 H -0.08 0.10 -0.39 -0.55 8.60 7.68 1zofG1 GLU 119 HA -0.04 -0.00 0.13 -0.75 4.29 3.62 1zofG1 GLU 119 HB2 -0.05 0.20 -0.25 -0.04 2.09 1.95 1zofG1 GLU 119 HB3 -0.04 0.01 0.15 -0.04 1.99 2.07 1zofG1 GLU 119 HG2 -0.07 -0.09 -0.18 -0.04 2.34 1.96 1zofG1 GLU 119 HG3 -0.05 0.02 -0.09 -0.04 2.34 2.18 1zofG1 ALA 120 H 0.01 0.23 -0.69 -0.55 8.40 7.40 1zofG1 ALA 120 HA -0.00 0.22 1.04 -0.75 4.34 4.84 1zofG1 ALA 120 HB3 0.05 0.01 0.01 -0.04 1.41 1.44 1zofG1 ILE 121 H 0.13 0.36 0.21 -0.55 8.25 8.41 1zofG1 ILE 121 HA 0.00 0.20 1.07 -0.75 4.18 4.70 1zofG1 ILE 121 HB 0.02 0.11 0.19 -0.04 1.89 2.18 1zofG1 ILE 121 HG12 0.17 -0.01 0.07 -0.04 1.49 1.68 1zofG1 ILE 121 HG13 0.09 0.02 -0.20 -0.04 1.21 1.08 1zofG1 ILE 121 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 1zofG1 ILE 121 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 1zofG1 ALA 122 H -0.03 0.20 0.21 -0.55 8.40 8.24 1zofG1 ALA 122 HA -0.02 0.20 0.56 -0.75 4.34 4.32 1zofG1 ALA 122 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.30 1zofG1 LEU 123 H -0.03 0.35 0.18 -0.55 8.37 8.32 1zofG1 LEU 123 HA -0.02 0.04 0.54 -0.75 4.35 4.16 1zofG1 LEU 123 HB2 -0.00 0.05 0.14 -0.04 1.64 1.79 1zofG1 LEU 123 HB3 0.01 0.06 -0.14 -0.04 1.64 1.53 1zofG1 LEU 123 HG -0.04 -0.01 -0.04 -0.04 1.64 1.51 1zofG1 LEU 123 HD13 -0.02 0.03 -0.08 -0.04 0.93 0.82 1zofG1 LEU 123 HD23 0.06 0.01 -0.09 -0.04 0.89 0.82 1zofG1 ARG 124 H 0.05 0.19 0.19 -0.55 8.46 8.33 1zofG1 ARG 124 HA 0.22 0.23 0.52 -0.75 4.34 4.56 1zofG1 ARG 124 HB2 0.08 0.02 0.17 -0.04 1.90 2.13 1zofG1 ARG 124 HB3 0.16 -0.05 0.09 -0.04 1.80 1.95 1zofG1 ARG 124 HG2 0.21 -0.02 0.07 -0.04 1.67 1.89 1zofG1 ARG 124 HG3 0.12 -0.01 0.04 -0.04 1.67 1.78 1zofG1 ARG 124 HD2 0.06 -0.10 -0.25 -0.04 3.22 2.88 1zofG1 ARG 124 HD3 0.10 0.12 -0.17 -0.04 3.22 3.23 1zofG1 GLY 125 H 0.24 0.34 0.33 -0.55 8.43 8.79 1zofG1 GLY 125 HA2 0.01 0.12 0.95 -0.51 4.01 4.58 1zofG1 GLY 125 HA3 -0.01 0.06 0.33 -0.51 4.01 3.87 1zofG1 ALA 126 H -0.19 0.62 0.41 -0.55 8.40 8.70 1zofG1 ALA 126 HA 0.13 0.29 1.19 -0.75 4.34 5.19 1zofG1 ALA 126 HB3 0.15 -0.03 -0.05 -0.04 1.41 1.45 1zofG1 PHE 127 H 0.20 0.86 0.39 -0.55 8.34 9.24 1zofG1 PHE 127 HA 0.11 0.24 1.18 -0.75 4.62 5.40 1zofG1 PHE 127 HB2 0.17 -0.06 0.08 -0.04 3.15 3.30 1zofG1 PHE 127 HB3 0.19 0.02 -0.04 -0.04 3.06 3.19 1zofG1 PHE 127 HD2 0.21 0.02 -0.13 -0.04 7.28 7.34 1zofG1 PHE 127 HE2 0.06 -0.04 -0.16 -0.04 7.38 7.20 1zofG1 PHE 127 HZ 0.04 0.12 -0.15 -0.04 7.32 7.29 1zofG1 LEU 128 H 0.21 0.68 0.39 -0.55 8.37 9.10 1zofG1 LEU 128 HA -0.04 0.26 0.96 -0.75 4.35 4.78 1zofG1 LEU 128 HB2 0.10 -0.03 0.07 -0.04 1.64 1.74 1zofG1 LEU 128 HB3 0.12 -0.18 0.24 -0.04 1.64 1.78 1zofG1 LEU 128 HG -0.34 0.06 -0.03 -0.04 1.64 1.29 1zofG1 LEU 128 HD13 -0.06 -0.00 -0.12 -0.04 0.93 0.72 1zofG1 LEU 128 HD23 -0.07 0.02 -0.27 -0.04 0.89 0.53 1zofG1 ILE 129 H 0.02 0.95 0.44 -0.55 8.25 9.11 1zofG1 ILE 129 HA 0.12 0.34 0.98 -0.75 4.18 4.87 1zofG1 ILE 129 HB 0.11 -0.13 0.10 -0.04 1.89 1.93 1zofG1 ILE 129 HG12 0.18 0.04 -0.36 -0.04 1.49 1.31 1zofG1 ILE 129 HG13 0.16 0.04 -0.32 -0.04 1.21 1.05 1zofG1 ILE 129 HG23 0.10 0.04 -0.20 -0.04 0.93 0.83 1zofG1 ILE 129 HD13 0.16 -0.01 -0.18 -0.04 0.88 0.81 1zofG1 ASP 130 H 0.12 0.44 0.30 -0.55 8.40 8.71 1zofG1 ASP 130 HA 0.28 0.41 0.93 -0.75 4.63 5.49 1zofG1 ASP 130 HB2 0.14 0.06 0.23 -0.04 2.71 3.11 1zofG1 ASP 130 HB3 0.15 0.05 0.13 -0.04 2.70 2.99 1zofG1 LYS 131 H 0.11 0.39 0.12 -0.55 8.42 8.49 1zofG1 LYS 131 HA 0.07 0.03 0.08 -0.75 4.32 3.75 1zofG1 LYS 131 HB2 0.02 0.04 0.10 -0.04 1.87 1.99 1zofG1 LYS 131 HB3 0.03 0.09 0.03 -0.04 1.79 1.90 1zofG1 LYS 131 HG2 0.03 -0.02 -0.21 -0.04 1.46 1.23 1zofG1 LYS 131 HG3 0.02 0.04 0.04 -0.04 1.46 1.51 1zofG1 LYS 131 HD2 0.08 -0.25 0.09 -0.04 1.69 1.56 1zofG1 LYS 131 HD3 0.05 0.00 0.02 -0.04 1.68 1.71 1zofG1 LYS 131 HE2 0.02 0.01 0.13 -0.04 2.99 3.11 1zofG1 LYS 131 HE3 0.05 0.07 0.26 -0.04 2.99 3.33 1zofG1 ASN 132 H 0.07 -0.05 -0.98 -0.55 8.53 7.02 1zofG1 ASN 132 HA 0.03 0.27 0.88 -0.75 4.76 5.18 1zofG1 ASN 132 HB2 0.05 -0.04 -0.03 -0.04 2.88 2.81 1zofG1 ASN 132 HB3 0.03 0.03 0.10 -0.04 2.79 2.91 1zofG1 ASN 132 HD21 0.04 0.04 -0.07 -0.04 7.03 6.99 1zofG1 ASN 132 HD22 0.05 -0.01 -0.07 -0.04 7.74 7.67 1zofG1 MET 133 H 0.06 0.42 -0.14 -0.55 8.47 8.26 1zofG1 MET 133 HA 0.06 0.01 0.24 -0.75 4.52 4.07 1zofG1 MET 133 HB2 0.02 0.17 -0.24 -0.04 2.15 2.06 1zofG1 MET 133 HB3 0.02 -0.03 0.24 -0.04 2.03 2.22 1zofG1 MET 133 HG2 0.02 0.06 -0.13 -0.04 2.63 2.53 1zofG1 MET 133 HG3 0.01 -0.01 -0.06 -0.04 2.56 2.46 1zofG1 MET 133 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.95 1zofG1 LYS 134 H 0.07 0.04 -0.21 -0.55 8.42 7.77 1zofG1 LYS 134 HA 0.04 0.30 0.79 -0.75 4.32 4.70 1zofG1 LYS 134 HB2 0.05 0.06 -0.20 -0.04 1.87 1.74 1zofG1 LYS 134 HB3 0.07 -0.13 -0.01 -0.04 1.79 1.68 1zofG1 LYS 134 HG2 0.06 -0.03 -0.15 -0.04 1.46 1.29 1zofG1 LYS 134 HG3 0.05 0.07 -0.29 -0.04 1.46 1.26 1zofG1 LYS 134 HD2 0.03 0.08 -0.22 -0.04 1.69 1.55 1zofG1 LYS 134 HD3 0.03 0.02 -0.40 -0.04 1.68 1.29 1zofG1 LYS 134 HE2 0.04 0.05 -0.20 -0.04 2.99 2.84 1zofG1 LYS 134 HE3 0.04 -0.05 -0.10 -0.04 2.99 2.84 1zofG1 VAL 135 H 0.05 0.79 0.21 -0.55 8.24 8.74 1zofG1 VAL 135 HA 0.14 0.18 0.66 -0.75 4.13 4.35 1zofG1 VAL 135 HB 0.06 0.06 0.07 -0.04 2.12 2.26 1zofG1 VAL 135 HG13 0.25 -0.04 -0.21 -0.04 0.97 0.92 1zofG1 VAL 135 HG23 0.02 0.04 -0.12 -0.04 0.95 0.85 1zofG1 ARG 136 H 0.14 0.64 0.46 -0.55 8.46 9.15 1zofG1 ARG 136 HA 0.10 0.13 0.91 -0.75 4.34 4.73 1zofG1 ARG 136 HB2 0.13 0.01 0.02 -0.04 1.90 2.02 1zofG1 ARG 136 HB3 0.11 -0.00 0.09 -0.04 1.80 1.96 1zofG1 ARG 136 HG2 0.11 0.22 0.05 -0.04 1.67 2.01 1zofG1 ARG 136 HG3 0.12 -0.02 -0.01 -0.04 1.67 1.71 1zofG1 ARG 136 HD2 0.09 0.01 -0.71 -0.04 3.22 2.57 1zofG1 ARG 136 HD3 0.09 -0.07 -0.16 -0.04 3.22 3.04 1zofG1 HIS 137 H 0.20 0.24 0.27 -0.55 8.41 8.57 1zofG1 HIS 137 HA 0.06 0.14 0.72 -0.75 4.63 4.79 1zofG1 HIS 137 HB2 0.05 0.14 -0.28 -0.04 3.26 3.13 1zofG1 HIS 137 HB3 0.04 -0.07 0.02 -0.04 3.20 3.14 1zofG1 HIS 137 HD2 0.02 0.06 0.05 -0.04 6.97 7.07 1zofG1 HIS 137 HE1 -0.00 -0.06 -0.18 -0.04 7.75 7.46 1zofG1 ALA 138 H -0.45 0.29 0.17 -0.55 8.40 7.87 1zofG1 ALA 138 HA -0.25 0.29 0.97 -0.75 4.34 4.59 1zofG1 ALA 138 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 1zofG1 VAL 139 H -0.32 0.62 0.35 -0.55 8.24 8.34 1zofG1 VAL 139 HA -0.15 0.18 0.93 -0.75 4.13 4.34 1zofG1 VAL 139 HB -0.02 0.04 -0.03 -0.04 2.12 2.06 1zofG1 VAL 139 HG13 -0.03 -0.02 0.10 -0.04 0.97 0.98 1zofG1 VAL 139 HG23 -0.01 -0.00 -0.11 -0.04 0.95 0.78 1zofG1 ILE 140 H -0.06 0.27 0.15 -0.55 8.25 8.06 1zofG1 ILE 140 HA -0.04 0.16 0.88 -0.75 4.18 4.43 1zofG1 ILE 140 HB -0.07 0.02 0.03 -0.04 1.89 1.82 1zofG1 ILE 140 HG12 0.02 0.05 -0.10 -0.04 1.49 1.42 1zofG1 ILE 140 HG13 -0.00 -0.06 -0.26 -0.04 1.21 0.85 1zofG1 ILE 140 HG23 -0.07 -0.00 -0.33 -0.04 0.93 0.49 1zofG1 ILE 140 HD13 0.01 0.03 -0.21 -0.04 0.88 0.67 1zofG1 ASN 141 H 0.01 0.73 0.34 -0.55 8.53 9.08 1zofG1 ASN 141 HA 0.00 0.20 0.80 -0.75 4.76 5.00 1zofG1 ASN 141 HB2 0.01 -0.13 0.17 -0.04 2.88 2.88 1zofG1 ASN 141 HB3 0.00 0.06 -0.04 -0.04 2.79 2.77 1zofG1 ASN 141 HD21 0.04 -0.07 -0.04 -0.04 7.03 6.92 1zofG1 ASN 141 HD22 0.01 -0.11 -0.15 -0.04 7.74 7.46 1zofG1 ASP 142 H -0.00 0.16 0.10 -0.55 8.40 8.10 1zofG1 ASP 142 HA -0.03 0.16 1.01 -0.75 4.63 5.01 1zofG1 ASP 142 HB2 -0.12 0.02 0.19 -0.04 2.71 2.75 1zofG1 ASP 142 HB3 -0.05 0.05 -0.10 -0.04 2.70 2.55 1zofG1 LEU 143 H 0.01 0.27 -0.04 -0.55 8.37 8.07 1zofG1 LEU 143 HA 0.01 0.22 0.75 -0.75 4.35 4.57 1zofG1 LEU 143 HB2 0.01 -0.03 -0.02 -0.04 1.64 1.56 1zofG1 LEU 143 HB3 0.01 -0.04 0.04 -0.04 1.64 1.60 1zofG1 LEU 143 HG -0.01 -0.01 -0.61 -0.04 1.64 0.97 1zofG1 LEU 143 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 1zofG1 LEU 143 HD23 -0.00 0.02 0.15 -0.04 0.89 1.01 1zofG1 PRO 144 HA 0.07 0.05 0.38 -0.51 4.44 4.43 1zofG1 PRO 144 HB2 0.03 -0.03 0.15 -0.04 2.28 2.40 1zofG1 PRO 144 HB3 0.05 0.06 0.13 -0.04 2.02 2.22 1zofG1 PRO 144 HG2 0.04 0.06 0.12 -0.04 2.03 2.21 1zofG1 PRO 144 HG3 0.05 0.06 0.10 -0.04 2.03 2.21 1zofG1 PRO 144 HD2 0.02 0.11 0.21 -0.04 3.68 3.98 1zofG1 PRO 144 HD3 0.02 0.20 0.22 -0.04 3.65 4.05 1zofG1 LEU 145 H 0.02 0.09 -0.19 -0.55 8.37 7.75 1zofG1 LEU 145 HA 0.01 -0.01 0.26 -0.75 4.35 3.86 1zofG1 LEU 145 HB2 0.01 0.03 0.04 -0.04 1.64 1.67 1zofG1 LEU 145 HB3 0.01 0.02 0.06 -0.04 1.64 1.69 1zofG1 LEU 145 HG 0.01 -0.08 -0.11 -0.04 1.64 1.43 1zofG1 LEU 145 HD13 0.02 0.06 -0.13 -0.04 0.93 0.84 1zofG1 LEU 145 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1zofG1 GLY 146 H 0.02 -0.00 0.11 -0.55 8.43 8.01 1zofG1 GLY 146 HA2 0.03 -0.00 0.49 -0.51 4.01 4.02 1zofG1 GLY 146 HA3 0.01 -0.05 0.29 -0.51 4.01 3.74 1zofG1 ARG 147 H -0.00 0.01 0.33 -0.55 8.46 8.24 1zofG1 ARG 147 HA -0.06 0.13 0.68 -0.75 4.34 4.33 1zofG1 ARG 147 HB2 -0.01 0.06 -0.03 -0.04 1.90 1.88 1zofG1 ARG 147 HB3 -0.02 -0.05 0.15 -0.04 1.80 1.84 1zofG1 ARG 147 HG2 -0.02 0.13 -0.16 -0.04 1.67 1.57 1zofG1 ARG 147 HG3 -0.01 0.14 -0.65 -0.04 1.67 1.11 1zofG1 ARG 147 HD2 -0.01 0.01 -0.09 -0.04 3.22 3.09 1zofG1 ARG 147 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 1zofG1 ASN 148 H -0.02 -0.01 0.18 -0.55 8.53 8.14 1zofG1 ASN 148 HA 0.01 0.15 0.48 -0.75 4.76 4.64 1zofG1 ASN 148 HB2 0.13 -0.02 0.07 -0.04 2.88 3.02 1zofG1 ASN 148 HB3 0.16 0.09 -0.07 -0.04 2.79 2.92 1zofG1 ASN 148 HD21 0.07 0.17 -0.17 -0.04 7.03 7.05 1zofG1 ASN 148 HD22 0.15 -0.00 -0.24 -0.04 7.74 7.61 1zofG1 ALA 149 H -0.38 0.07 -0.12 -0.55 8.40 7.41 1zofG1 ALA 149 HA -1.50 0.13 0.22 -0.75 4.34 2.43 1zofG1 ALA 149 HB3 -0.85 0.05 -0.25 -0.04 1.41 0.32 1zofG1 ASP 150 H -0.19 -0.04 -0.53 -0.55 8.40 7.09 1zofG1 ASP 150 HA -0.12 0.07 0.33 -0.75 4.63 4.16 1zofG1 ASP 150 HB2 -0.09 0.00 0.06 -0.04 2.71 2.64 1zofG1 ASP 150 HB3 -0.07 0.10 0.15 -0.04 2.70 2.84 1zofG1 GLU 151 H -0.04 0.55 0.05 -0.55 8.60 8.61 1zofG1 GLU 151 HA -0.02 -0.02 0.32 -0.75 4.29 3.82 1zofG1 GLU 151 HB2 0.03 0.02 0.06 -0.04 2.09 2.17 1zofG1 GLU 151 HB3 0.03 -0.00 0.02 -0.04 1.99 2.00 1zofG1 GLU 151 HG2 -0.01 0.31 0.18 -0.04 2.34 2.78 1zofG1 GLU 151 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1zofG1 MET 152 H 0.03 0.66 -0.36 -0.55 8.47 8.27 1zofG1 MET 152 HA 0.08 0.01 0.36 -0.75 4.52 4.21 1zofG1 MET 152 HB2 0.14 0.15 0.02 -0.04 2.15 2.43 1zofG1 MET 152 HB3 0.17 -0.01 -0.11 -0.04 2.03 2.04 1zofG1 MET 152 HG2 0.11 -0.02 -0.06 -0.04 2.63 2.62 1zofG1 MET 152 HG3 0.15 -0.05 -0.17 -0.04 2.56 2.44 1zofG1 MET 152 HE3 0.05 -0.02 -0.35 -0.04 2.10 1.73 1zofG1 LEU 153 H 0.09 0.57 -0.19 -0.55 8.37 8.30 1zofG1 LEU 153 HA -0.47 0.04 0.44 -0.75 4.35 3.60 1zofG1 LEU 153 HB2 -0.59 0.11 0.19 -0.04 1.64 1.32 1zofG1 LEU 153 HB3 -0.23 0.06 0.26 -0.04 1.64 1.69 1zofG1 LEU 153 HG -0.28 -0.03 -0.16 -0.04 1.64 1.13 1zofG1 LEU 153 HD13 -0.91 -0.01 -0.03 -0.04 0.93 -0.06 1zofG1 LEU 153 HD23 -0.30 -0.02 0.01 -0.04 0.89 0.54 1zofG1 ARG 154 H -0.08 0.48 0.03 -0.55 8.46 8.34 1zofG1 ARG 154 HA -0.07 -0.02 0.35 -0.75 4.34 3.85 1zofG1 ARG 154 HB2 -0.04 0.10 0.04 -0.04 1.90 1.96 1zofG1 ARG 154 HB3 -0.05 -0.02 0.06 -0.04 1.80 1.74 1zofG1 ARG 154 HG2 -0.07 -0.03 0.00 -0.04 1.67 1.52 1zofG1 ARG 154 HG3 -0.07 0.34 -0.08 -0.04 1.67 1.82 1zofG1 ARG 154 HD2 -0.05 -0.08 -0.19 -0.04 3.22 2.86 1zofG1 ARG 154 HD3 -0.04 -0.00 -0.06 -0.04 3.22 3.08 1zofG1 MET 155 H -0.04 0.60 -0.48 -0.55 8.47 8.01 1zofG1 MET 155 HA -0.08 -0.03 0.41 -0.75 4.52 4.07 1zofG1 MET 155 HB2 -0.12 0.12 0.16 -0.04 2.15 2.27 1zofG1 MET 155 HB3 -0.22 -0.02 -0.09 -0.04 2.03 1.67 1zofG1 MET 155 HG2 -0.20 -0.01 -0.02 -0.04 2.63 2.36 1zofG1 MET 155 HG3 -1.00 -0.06 -0.06 -0.04 2.56 1.40 1zofG1 MET 155 HE3 -0.32 0.00 -0.04 -0.04 2.10 1.70 1zofG1 VAL 156 H 0.04 0.50 -0.13 -0.55 8.24 8.10 1zofG1 VAL 156 HA 0.17 -0.02 0.39 -0.75 4.13 3.91 1zofG1 VAL 156 HB 0.08 0.07 0.24 -0.04 2.12 2.46 1zofG1 VAL 156 HG13 0.52 -0.02 -0.14 -0.04 0.97 1.28 1zofG1 VAL 156 HG23 0.20 0.08 0.01 -0.04 0.95 1.19 1zofG1 ASP 157 H 0.00 0.59 -0.17 -0.55 8.40 8.28 1zofG1 ASP 157 HA 0.05 0.03 0.42 -0.75 4.63 4.37 1zofG1 ASP 157 HB2 -0.03 0.04 0.22 -0.04 2.71 2.89 1zofG1 ASP 157 HB3 -0.02 -0.03 0.01 -0.04 2.70 2.62 1zofG1 ALA 158 H 0.00 0.54 0.11 -0.55 8.40 8.50 1zofG1 ALA 158 HA 0.05 -0.04 0.34 -0.75 4.34 3.93 1zofG1 ALA 158 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 1zofG1 LEU 159 H 0.08 0.61 -0.25 -0.55 8.37 8.26 1zofG1 LEU 159 HA 0.20 -0.05 0.34 -0.75 4.35 4.09 1zofG1 LEU 159 HB2 0.11 -0.06 0.09 -0.04 1.64 1.74 1zofG1 LEU 159 HB3 0.16 0.16 0.16 -0.04 1.64 2.08 1zofG1 LEU 159 HG 0.18 0.05 -0.41 -0.04 1.64 1.42 1zofG1 LEU 159 HD13 0.23 -0.03 -0.01 -0.04 0.93 1.08 1zofG1 LEU 159 HD23 0.25 -0.02 -0.02 -0.04 0.89 1.06 1zofG1 LEU 160 H 0.15 0.54 0.00 -0.55 8.37 8.51 1zofG1 LEU 160 HA 0.07 -0.05 0.49 -0.75 4.35 4.11 1zofG1 LEU 160 HB2 0.10 0.21 0.29 -0.04 1.64 2.20 1zofG1 LEU 160 HB3 0.06 -0.10 0.01 -0.04 1.64 1.57 1zofG1 LEU 160 HG 0.02 -0.07 0.08 -0.04 1.64 1.62 1zofG1 LEU 160 HD13 0.14 0.02 0.04 -0.04 0.93 1.08 1zofG1 LEU 160 HD23 0.02 0.03 0.06 -0.04 0.89 0.95 1zofG1 HIS 161 H 0.18 0.69 -0.11 -0.55 8.41 8.63 1zofG1 HIS 161 HA -0.04 -0.10 0.39 -0.75 4.63 4.13 1zofG1 HIS 161 HB2 -0.03 -0.12 -0.01 -0.04 3.26 3.06 1zofG1 HIS 161 HB3 0.04 0.18 0.10 -0.04 3.20 3.48 1zofG1 HIS 161 HD2 0.05 0.13 -0.12 -0.04 6.97 6.99 1zofG1 HIS 161 HE1 -0.24 -0.07 -0.01 -0.04 7.75 7.38 1zofG1 PHE 162 H 0.30 0.57 -0.19 -0.55 8.34 8.47 1zofG1 PHE 162 HA 0.03 0.53 0.49 -0.75 4.62 4.92 1zofG1 PHE 162 HB2 0.08 -0.09 0.06 -0.04 3.15 3.16 1zofG1 PHE 162 HB3 0.07 0.18 0.16 -0.04 3.06 3.43 1zofG1 PHE 162 HD2 0.05 0.03 -0.03 -0.04 7.28 7.29 1zofG1 PHE 162 HE2 0.03 -0.08 -0.06 -0.04 7.38 7.23 1zofG1 PHE 162 HZ 0.03 -0.07 -0.05 -0.04 7.32 7.19 1zofG1 GLU 163 H -0.03 0.32 -0.13 -0.55 8.60 8.22 1zofG1 GLU 163 HA -0.49 -0.09 0.33 -0.75 4.29 3.30 1zofG1 GLU 163 HB2 -0.06 0.21 0.15 -0.04 2.09 2.36 1zofG1 GLU 163 HB3 -0.10 -0.12 0.05 -0.04 1.99 1.78 1zofG1 GLU 163 HG2 0.04 0.12 0.13 -0.04 2.34 2.58 1zofG1 GLU 163 HG3 0.00 -0.08 0.08 -0.04 2.34 2.30 1zofG1 GLU 164 H -0.08 0.31 -0.73 -0.55 8.60 7.55 1zofG1 GLU 164 HA -0.17 0.07 0.83 -0.75 4.29 4.27 1zofG1 GLU 164 HB2 0.08 -0.20 0.25 -0.04 2.09 2.18 1zofG1 GLU 164 HB3 -0.24 -0.09 0.08 -0.04 1.99 1.70 1zofG1 GLU 164 HG2 0.01 0.17 -0.02 -0.04 2.34 2.46 1zofG1 GLU 164 HG3 -0.00 -0.08 -0.00 -0.04 2.34 2.21 1zofG1 HIS 165 H 0.45 0.08 0.17 -0.55 8.41 8.57 1zofG1 HIS 165 HA -0.08 -0.13 0.43 -0.75 4.63 4.10 1zofG1 HIS 165 HB2 -0.47 0.11 0.08 -0.04 3.26 2.94 1zofG1 HIS 165 HB3 -0.11 -0.10 0.06 -0.04 3.20 3.00 1zofG1 HIS 165 HD2 -0.05 -0.04 0.03 -0.04 6.97 6.87 1zofG1 HIS 165 HE1 -0.09 -0.00 0.06 -0.04 7.75 7.68 1zofG1 GLY 166 H 0.06 -0.04 0.20 -0.55 8.43 8.10 1zofG1 GLY 166 HA2 0.36 0.22 0.37 -0.51 4.01 4.45 1zofG1 GLY 166 HA3 0.16 -0.16 0.43 -0.51 4.01 3.93 1zofG1 GLU 167 H 0.11 0.01 0.04 -0.55 8.60 8.21 1zofG1 GLU 167 HA 0.11 0.07 0.21 -0.75 4.29 3.94 1zofG1 GLU 167 HB2 0.06 -0.06 0.11 -0.04 2.09 2.16 1zofG1 GLU 167 HB3 0.14 0.38 0.08 -0.04 1.99 2.56 1zofG1 GLU 167 HG2 0.01 -0.10 0.01 -0.04 2.34 2.22 1zofG1 GLU 167 HG3 -0.03 0.01 -0.04 -0.04 2.34 2.23 1zofG1 VAL 168 H 0.06 0.10 0.06 -0.55 8.24 7.91 1zofG1 VAL 168 HA 0.03 -0.01 0.39 -0.75 4.13 3.78 1zofG1 VAL 168 HB 0.04 -0.04 0.15 -0.04 2.12 2.22 1zofG1 VAL 168 HG13 0.04 -0.00 0.07 -0.04 0.97 1.03 1zofG1 VAL 168 HG23 0.02 0.04 -0.01 -0.04 0.95 0.96 1zofG1 CYS 169 H 0.02 0.05 0.39 -0.55 8.50 8.41 1zofG1 CYS 169 HA 0.01 0.06 0.32 -0.75 4.58 4.22 1zofG1 CYS 169 HB2 0.00 0.00 0.09 -0.04 2.97 3.02 1zofG1 CYS 169 HB3 0.00 0.05 0.18 -0.04 2.97 3.16 1zofG1 PRO 170 HA 0.01 0.14 0.28 -0.51 4.44 4.36 1zofG1 PRO 170 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 1zofG1 PRO 170 HB3 0.00 0.03 0.07 -0.04 2.02 2.09 1zofG1 PRO 170 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1zofG1 PRO 170 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 1zofG1 PRO 170 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 1zofG1 PRO 170 HD3 0.01 0.14 0.11 -0.04 3.65 3.87