============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 29 0.840 22.834 54.675 19.713 -99.200 -91.000 PHE 33 1.000 19.280 40.318 24.149 -99.200 -91.000 HIS 38 0.900 9.730 34.851 39.615 -99.200 -91.000 HIS 42 0.900 23.752 38.647 45.041 -99.200 -91.000 HIS 45 0.900 23.857 34.273 37.722 -99.200 -91.000 PHE 47 1.000 21.079 37.561 29.078 -99.200 -91.000 HIS 48 0.900 27.134 32.861 27.410 -99.200 -91.000 HIS 50 0.900 24.234 28.386 25.017 -99.200 -91.000 HIS 73 0.900 28.731 30.604 24.458 -99.200 -91.000 TRP 74 1.040 23.198 32.500 16.408 -99.200 -91.000 TRP6 74 1.020 22.664 34.797 16.375 -99.200 -91.000 HIS 82 0.900 32.070 33.740 25.624 -99.200 -91.000 TYR 84 0.840 35.514 41.740 26.886 -99.200 -91.000 TRP 86 1.040 33.446 45.555 23.666 -99.200 -91.000 TRP6 86 1.020 32.271 45.415 25.712 -99.200 -91.000 HIS 91 0.900 31.349 31.828 20.723 -99.200 -91.000 PHE 99 1.000 23.899 42.354 40.398 -99.200 -91.000 HIS 102 0.900 19.830 42.192 48.567 -99.200 -91.000 HIS 124 0.900 19.482 31.166 16.557 -99.200 -91.000 HIS 129 0.900 26.089 29.373 30.597 -99.200 -91.000 HIS 135 0.900 31.774 39.252 28.108 -99.200 -91.000 HIS 138 0.900 42.739 30.086 26.923 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z9nD1 GLU 23 HA -0.01 -0.07 0.24 -0.75 4.29 3.70 1z9nD1 GLU 23 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.10 1z9nD1 GLU 23 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.93 1z9nD1 GLU 23 HG2 -0.02 0.07 -0.10 -0.04 2.34 2.25 1z9nD1 GLU 23 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 1z9nD1 LYS 24 H -0.01 0.22 0.19 -0.55 8.42 8.26 1z9nD1 LYS 24 HA -0.03 0.26 0.67 -0.75 4.32 4.47 1z9nD1 LYS 24 HB2 -0.02 0.03 0.03 -0.04 1.87 1.87 1z9nD1 LYS 24 HB3 -0.02 0.07 -0.11 -0.04 1.79 1.69 1z9nD1 LYS 24 HG2 -0.01 -0.04 -0.07 -0.04 1.46 1.30 1z9nD1 LYS 24 HG3 -0.01 -0.06 -0.31 -0.04 1.46 1.04 1z9nD1 LYS 24 HD2 -0.00 -0.00 -0.14 -0.04 1.69 1.50 1z9nD1 LYS 24 HD3 -0.00 0.03 -0.11 -0.04 1.68 1.56 1z9nD1 LYS 24 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.87 1z9nD1 LYS 24 HE3 -0.00 -0.03 -0.10 -0.04 2.99 2.82 1z9nD1 ILE 25 H -0.05 0.59 0.32 -0.55 8.25 8.56 1z9nD1 ILE 25 HA -0.02 0.18 0.88 -0.75 4.18 4.46 1z9nD1 ILE 25 HB -0.06 -0.03 0.15 -0.04 1.89 1.91 1z9nD1 ILE 25 HG12 -0.03 0.06 -0.03 -0.04 1.49 1.44 1z9nD1 ILE 25 HG13 -0.04 -0.04 -0.24 -0.04 1.21 0.85 1z9nD1 ILE 25 HG23 -0.02 0.00 -0.20 -0.04 0.93 0.67 1z9nD1 ILE 25 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.67 1z9nD1 VAL 26 H -0.01 0.21 0.05 -0.55 8.24 7.94 1z9nD1 VAL 26 HA 0.01 0.18 0.90 -0.75 4.13 4.46 1z9nD1 VAL 26 HB -0.00 -0.01 0.13 -0.04 2.12 2.20 1z9nD1 VAL 26 HG13 0.01 0.00 -0.17 -0.04 0.97 0.77 1z9nD1 VAL 26 HG23 -0.00 0.00 -0.11 -0.04 0.95 0.80 1z9nD1 VAL 27 H 0.03 0.76 0.21 -0.55 8.24 8.69 1z9nD1 VAL 27 HA 0.01 0.23 0.91 -0.75 4.13 4.52 1z9nD1 VAL 27 HB 0.07 -0.08 0.13 -0.04 2.12 2.20 1z9nD1 VAL 27 HG13 0.04 0.07 -0.35 -0.04 0.97 0.69 1z9nD1 VAL 27 HG23 0.04 0.00 -0.13 -0.04 0.95 0.82 1z9nD1 PRO 28 HA 0.01 0.18 0.84 -0.51 4.44 4.96 1z9nD1 PRO 28 HB2 -0.00 -0.00 -0.00 -0.04 2.28 2.23 1z9nD1 PRO 28 HB3 0.00 0.00 0.10 -0.04 2.02 2.08 1z9nD1 PRO 28 HG2 -0.01 -0.03 0.16 -0.04 2.03 2.12 1z9nD1 PRO 28 HG3 -0.00 0.03 0.11 -0.04 2.03 2.12 1z9nD1 PRO 28 HD2 0.00 0.17 0.34 -0.04 3.68 4.14 1z9nD1 PRO 28 HD3 0.00 0.31 0.27 -0.04 3.65 4.19 1z9nD1 VAL 29 H -0.01 0.65 0.35 -0.55 8.24 8.68 1z9nD1 VAL 29 HA -0.01 0.29 0.83 -0.75 4.13 4.49 1z9nD1 VAL 29 HB -0.03 -0.02 -0.28 -0.04 2.12 1.75 1z9nD1 VAL 29 HG13 -0.04 -0.02 -0.39 -0.04 0.97 0.48 1z9nD1 VAL 29 HG23 0.03 0.03 -0.42 -0.04 0.95 0.55 1z9nD1 GLN 30 H -0.04 0.70 0.38 -0.55 8.47 8.96 1z9nD1 GLN 30 HA -0.06 0.15 1.12 -0.75 4.36 4.82 1z9nD1 GLN 30 HB2 -0.04 -0.02 0.06 -0.04 2.15 2.12 1z9nD1 GLN 30 HB3 -0.04 0.06 -0.06 -0.04 2.02 1.95 1z9nD1 GLN 30 HG2 -0.03 -0.02 -0.14 -0.04 2.40 2.17 1z9nD1 GLN 30 HG3 -0.02 -0.02 -0.23 -0.04 2.39 2.08 1z9nD1 GLN 30 HE21 -0.01 -0.01 -0.13 -0.04 6.97 6.78 1z9nD1 GLN 30 HE22 -0.01 -0.03 -0.19 -0.04 7.69 7.42 1z9nD1 GLN 31 H -0.08 0.57 0.32 -0.55 8.47 8.74 1z9nD1 GLN 31 HA -0.08 0.24 0.91 -0.75 4.36 4.67 1z9nD1 GLN 31 HB2 -0.09 0.05 0.15 -0.04 2.15 2.22 1z9nD1 GLN 31 HB3 -0.06 -0.13 0.22 -0.04 2.02 2.01 1z9nD1 GLN 31 HG2 -0.05 -0.00 -0.10 -0.04 2.40 2.20 1z9nD1 GLN 31 HG3 -0.07 0.07 0.12 -0.04 2.39 2.47 1z9nD1 GLN 31 HE21 -0.05 0.04 0.08 -0.04 6.97 7.00 1z9nD1 GLN 31 HE22 -0.07 -0.08 0.09 -0.04 7.69 7.59 1z9nD1 LEU 32 H -0.06 0.68 0.23 -0.55 8.37 8.67 1z9nD1 LEU 32 HA -0.04 -0.00 0.61 -0.75 4.35 4.17 1z9nD1 LEU 32 HB2 -0.05 0.17 0.10 -0.04 1.64 1.82 1z9nD1 LEU 32 HB3 -0.04 -0.15 -0.01 -0.04 1.64 1.40 1z9nD1 LEU 32 HG -0.07 0.05 -0.23 -0.04 1.64 1.34 1z9nD1 LEU 32 HD13 -0.08 -0.00 -0.21 -0.04 0.93 0.60 1z9nD1 LEU 32 HD23 -0.05 -0.00 -0.18 -0.04 0.89 0.61 1z9nD1 ASP 33 H -0.03 0.16 -0.05 -0.55 8.40 7.94 1z9nD1 ASP 33 HA -0.02 0.20 0.70 -0.75 4.63 4.76 1z9nD1 ASP 33 HB2 -0.02 0.13 -0.19 -0.04 2.71 2.59 1z9nD1 ASP 33 HB3 -0.02 0.22 -0.08 -0.04 2.70 2.78 1z9nD1 PRO 34 HA -0.01 0.10 0.34 -0.51 4.44 4.36 1z9nD1 PRO 34 HB2 -0.01 0.09 -0.07 -0.04 2.28 2.25 1z9nD1 PRO 34 HB3 -0.01 0.01 0.03 -0.04 2.02 2.01 1z9nD1 PRO 34 HG2 -0.01 0.07 -0.03 -0.04 2.03 2.01 1z9nD1 PRO 34 HG3 -0.02 -0.02 -0.02 -0.04 2.03 1.93 1z9nD1 PRO 34 HD2 -0.01 0.14 0.13 -0.04 3.68 3.90 1z9nD1 PRO 34 HD3 -0.02 0.25 -0.11 -0.04 3.65 3.73 1z9nD1 GLN 35 H -0.01 -0.04 -0.49 -0.55 8.47 7.38 1z9nD1 GLN 35 HA -0.01 0.22 0.88 -0.75 4.36 4.70 1z9nD1 GLN 35 HB2 -0.01 -0.05 0.06 -0.04 2.15 2.12 1z9nD1 GLN 35 HB3 -0.00 0.05 -0.05 -0.04 2.02 1.97 1z9nD1 GLN 35 HG2 -0.00 -0.01 -0.16 -0.04 2.40 2.18 1z9nD1 GLN 35 HG3 -0.00 0.01 -0.01 -0.04 2.39 2.34 1z9nD1 GLN 35 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 1z9nD1 GLN 35 HE22 -0.00 -0.00 0.00 -0.04 7.69 7.65 1z9nD1 ASN 36 H -0.01 -0.02 0.02 -0.55 8.53 7.98 1z9nD1 ASN 36 HA -0.01 0.20 0.86 -0.75 4.76 5.06 1z9nD1 ASN 36 HB2 -0.01 0.06 0.04 -0.04 2.88 2.92 1z9nD1 ASN 36 HB3 -0.01 0.03 0.12 -0.04 2.79 2.89 1z9nD1 ASN 36 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.91 1z9nD1 ASN 36 HD22 -0.00 0.07 -0.02 -0.04 7.74 7.75 1z9nD1 GLY 37 H -0.01 0.25 -0.03 -0.55 8.43 8.09 1z9nD1 GLY 37 HA2 -0.01 -0.09 0.34 -0.51 4.01 3.74 1z9nD1 GLY 37 HA3 -0.01 0.20 0.78 -0.51 4.01 4.47 1z9nD1 ASN 38 H -0.02 0.03 0.13 -0.55 8.53 8.12 1z9nD1 ASN 38 HA -0.03 0.13 0.62 -0.75 4.76 4.73 1z9nD1 ASN 38 HB2 -0.02 -0.06 0.05 -0.04 2.88 2.81 1z9nD1 ASN 38 HB3 -0.03 0.07 -0.01 -0.04 2.79 2.78 1z9nD1 ASN 38 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.90 1z9nD1 ASN 38 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.63 1z9nD1 LYS 39 H -0.04 0.46 0.33 -0.55 8.42 8.62 1z9nD1 LYS 39 HA -0.01 0.13 0.94 -0.75 4.32 4.62 1z9nD1 LYS 39 HB2 -0.04 -0.03 0.11 -0.04 1.87 1.87 1z9nD1 LYS 39 HB3 -0.02 0.05 0.08 -0.04 1.79 1.86 1z9nD1 LYS 39 HG2 -0.01 0.07 -0.16 -0.04 1.46 1.31 1z9nD1 LYS 39 HG3 -0.02 0.06 -0.24 -0.04 1.46 1.21 1z9nD1 LYS 39 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1z9nD1 LYS 39 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1z9nD1 LYS 39 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.93 1z9nD1 LYS 39 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1z9nD1 ASP 40 H -0.00 0.14 0.18 -0.55 8.40 8.17 1z9nD1 ASP 40 HA -0.03 0.12 0.78 -0.75 4.63 4.75 1z9nD1 ASP 40 HB2 0.04 -0.00 0.19 -0.04 2.71 2.89 1z9nD1 ASP 40 HB3 0.03 -0.00 0.13 -0.04 2.70 2.81 1z9nD1 VAL 41 H -0.09 0.53 0.42 -0.55 8.24 8.55 1z9nD1 VAL 41 HA -0.82 0.24 1.04 -0.75 4.13 3.83 1z9nD1 VAL 41 HB -0.34 -0.01 0.21 -0.04 2.12 1.93 1z9nD1 VAL 41 HG13 -0.21 0.01 -0.16 -0.04 0.97 0.56 1z9nD1 VAL 41 HG23 -0.13 -0.02 -0.25 -0.04 0.95 0.51 1z9nD1 GLY 42 H -0.01 0.08 0.21 -0.55 8.43 8.17 1z9nD1 GLY 42 HA2 0.10 -0.03 0.34 -0.51 4.01 3.91 1z9nD1 GLY 42 HA3 0.07 0.38 1.06 -0.51 4.01 5.01 1z9nD1 THR 43 H 0.03 0.61 0.30 -0.55 8.28 8.67 1z9nD1 THR 43 HA 0.02 0.28 1.12 -0.75 4.39 5.06 1z9nD1 THR 43 HB 0.03 0.03 -0.07 -0.04 4.32 4.27 1z9nD1 THR 43 HG23 0.02 -0.03 -0.25 -0.04 1.22 0.92 1z9nD1 VAL 44 H 0.06 0.58 0.24 -0.55 8.24 8.56 1z9nD1 VAL 44 HA 0.09 0.17 0.65 -0.75 4.13 4.28 1z9nD1 VAL 44 HB 0.18 -0.03 -0.02 -0.04 2.12 2.21 1z9nD1 VAL 44 HG13 0.35 0.00 -0.44 -0.04 0.97 0.83 1z9nD1 VAL 44 HG23 0.14 -0.01 -0.25 -0.04 0.95 0.79 1z9nD1 GLU 45 H 0.06 0.72 0.18 -0.55 8.60 9.01 1z9nD1 GLU 45 HA 0.00 0.27 1.02 -0.75 4.29 4.83 1z9nD1 GLU 45 HB2 0.02 0.06 0.15 -0.04 2.09 2.28 1z9nD1 GLU 45 HB3 -0.00 0.00 -0.07 -0.04 1.99 1.88 1z9nD1 GLU 45 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.23 1z9nD1 GLU 45 HG3 0.02 -0.03 -0.15 -0.04 2.34 2.14 1z9nD1 ILE 46 H -0.07 0.64 0.39 -0.55 8.25 8.67 1z9nD1 ILE 46 HA -0.31 0.43 1.12 -0.75 4.18 4.66 1z9nD1 ILE 46 HB -0.18 -0.13 0.13 -0.04 1.89 1.67 1z9nD1 ILE 46 HG12 -0.42 0.03 -0.24 -0.04 1.49 0.83 1z9nD1 ILE 46 HG13 -0.08 0.05 -0.14 -0.04 1.21 1.00 1z9nD1 ILE 46 HG23 -0.63 0.00 -0.17 -0.04 0.93 0.09 1z9nD1 ILE 46 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.65 1z9nD1 THR 47 H -0.14 0.65 0.36 -0.55 8.28 8.59 1z9nD1 THR 47 HA -0.05 0.20 0.94 -0.75 4.39 4.73 1z9nD1 THR 47 HB -0.01 0.07 0.11 -0.04 4.32 4.45 1z9nD1 THR 47 HG23 -0.02 0.01 -0.18 -0.04 1.22 0.99 1z9nD1 GLU 48 H -0.02 0.27 0.19 -0.55 8.60 8.49 1z9nD1 GLU 48 HA -0.00 0.12 0.79 -0.75 4.29 4.44 1z9nD1 GLU 48 HB2 -0.01 -0.00 0.17 -0.04 2.09 2.20 1z9nD1 GLU 48 HB3 -0.01 0.12 0.00 -0.04 1.99 2.07 1z9nD1 GLU 48 HG2 -0.00 0.20 -0.02 -0.04 2.34 2.48 1z9nD1 GLU 48 HG3 -0.02 -0.10 -0.11 -0.04 2.34 2.07 1z9nD1 SER 49 H 0.03 0.58 0.22 -0.55 8.46 8.75 1z9nD1 SER 49 HA 0.03 0.20 0.90 -0.75 4.49 4.86 1z9nD1 SER 49 HB2 0.12 -0.06 0.14 -0.04 3.95 4.11 1z9nD1 SER 49 HB3 0.09 0.05 0.01 -0.04 3.93 4.04 1z9nD1 ALA 50 H -0.03 0.16 0.13 -0.55 8.40 8.12 1z9nD1 ALA 50 HA -0.18 0.14 0.54 -0.75 4.34 4.08 1z9nD1 ALA 50 HB3 -0.39 0.01 0.11 -0.04 1.41 1.10 1z9nD1 TYR 51 H 0.04 -0.01 -0.48 -0.55 8.29 7.29 1z9nD1 TYR 51 HA 0.04 0.21 0.82 -0.75 4.56 4.87 1z9nD1 TYR 51 HB2 0.04 -0.01 -0.06 -0.04 3.06 2.99 1z9nD1 TYR 51 HB3 0.04 0.02 0.09 -0.04 2.98 3.10 1z9nD1 TYR 51 HD2 0.02 0.00 -0.04 -0.04 7.15 7.10 1z9nD1 TYR 51 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 1z9nD1 GLY 52 H 0.05 0.20 -0.09 -0.55 8.43 8.05 1z9nD1 GLY 52 HA2 0.08 0.17 0.41 -0.51 4.01 4.16 1z9nD1 GLY 52 HA3 0.13 0.21 0.76 -0.51 4.01 4.59 1z9nD1 LEU 53 H 0.14 0.52 0.24 -0.55 8.37 8.73 1z9nD1 LEU 53 HA 0.01 0.13 0.46 -0.75 4.35 4.20 1z9nD1 LEU 53 HB2 0.21 -0.01 0.06 -0.04 1.64 1.85 1z9nD1 LEU 53 HB3 -0.19 0.02 -0.10 -0.04 1.64 1.33 1z9nD1 LEU 53 HG 0.09 0.03 -0.53 -0.04 1.64 1.18 1z9nD1 LEU 53 HD13 0.05 0.01 -0.26 -0.04 0.93 0.69 1z9nD1 LEU 53 HD23 -0.01 -0.05 -0.50 -0.04 0.89 0.29 1z9nD1 VAL 54 H -0.03 0.67 0.39 -0.55 8.24 8.71 1z9nD1 VAL 54 HA 0.20 0.27 1.02 -0.75 4.13 4.87 1z9nD1 VAL 54 HB 0.03 -0.07 0.04 -0.04 2.12 2.08 1z9nD1 VAL 54 HG13 0.11 0.00 -0.26 -0.04 0.97 0.78 1z9nD1 VAL 54 HG23 0.10 0.01 -0.16 -0.04 0.95 0.86 1z9nD1 PHE 55 H 0.44 0.76 0.31 -0.55 8.34 9.30 1z9nD1 PHE 55 HA 0.12 0.20 0.82 -0.75 4.62 5.00 1z9nD1 PHE 55 HB2 0.29 0.02 0.16 -0.04 3.15 3.58 1z9nD1 PHE 55 HB3 0.35 -0.01 -0.09 -0.04 3.06 3.26 1z9nD1 PHE 55 HD2 0.10 0.05 -0.17 -0.04 7.28 7.22 1z9nD1 PHE 55 HE2 0.00 -0.00 -0.15 -0.04 7.38 7.19 1z9nD1 PHE 55 HZ 0.02 -0.01 -0.14 -0.04 7.32 7.14 1z9nD1 THR 56 H 0.11 0.80 0.23 -0.55 8.28 8.87 1z9nD1 THR 56 HA 0.12 0.17 0.82 -0.75 4.39 4.74 1z9nD1 THR 56 HB 0.05 -0.06 0.19 -0.04 4.32 4.46 1z9nD1 THR 56 HG23 0.05 0.03 -0.10 -0.04 1.22 1.16 1z9nD1 PRO 57 HA 0.06 0.06 0.65 -0.51 4.44 4.69 1z9nD1 PRO 57 HB2 -0.01 0.06 -0.35 -0.04 2.28 1.93 1z9nD1 PRO 57 HB3 -0.05 0.02 -0.04 -0.04 2.02 1.90 1z9nD1 PRO 57 HG2 -0.02 -0.04 -0.11 -0.04 2.03 1.82 1z9nD1 PRO 57 HG3 -0.07 0.05 -0.11 -0.04 2.03 1.86 1z9nD1 PRO 57 HD2 0.07 -0.01 -0.41 -0.04 3.68 3.29 1z9nD1 PRO 57 HD3 0.13 0.36 -0.01 -0.04 3.65 4.09 1z9nD1 LYS 58 H 0.03 0.72 0.28 -0.55 8.42 8.90 1z9nD1 LYS 58 HA 0.03 0.12 0.67 -0.75 4.32 4.39 1z9nD1 LYS 58 HB2 0.03 -0.02 0.15 -0.04 1.87 2.00 1z9nD1 LYS 58 HB3 0.04 -0.08 0.23 -0.04 1.79 1.94 1z9nD1 LYS 58 HG2 0.03 -0.06 0.06 -0.04 1.46 1.45 1z9nD1 LYS 58 HG3 0.03 0.26 -0.07 -0.04 1.46 1.65 1z9nD1 LYS 58 HD2 0.03 -0.07 -0.06 -0.04 1.69 1.54 1z9nD1 LYS 58 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.58 1z9nD1 LYS 58 HE2 0.04 0.15 -0.42 -0.04 2.99 2.72 1z9nD1 LYS 58 HE3 0.04 -0.10 -0.11 -0.04 2.99 2.77 1z9nD1 LEU 59 H 0.00 0.55 0.21 -0.55 8.37 8.59 1z9nD1 LEU 59 HA -0.01 0.38 1.14 -0.75 4.35 5.10 1z9nD1 LEU 59 HB2 -0.08 -0.11 0.04 -0.04 1.64 1.45 1z9nD1 LEU 59 HB3 -0.12 0.09 0.03 -0.04 1.64 1.61 1z9nD1 LEU 59 HG -0.03 -0.14 -0.17 -0.04 1.64 1.26 1z9nD1 LEU 59 HD13 -0.11 -0.01 -0.18 -0.04 0.93 0.59 1z9nD1 LEU 59 HD23 -0.05 -0.01 -0.40 -0.04 0.89 0.39 1z9nD1 HIS 60 H -0.32 0.68 0.37 -0.55 8.41 8.59 1z9nD1 HIS 60 HA -0.05 0.07 0.73 -0.75 4.63 4.62 1z9nD1 HIS 60 HB2 -0.04 -0.04 0.05 -0.04 3.26 3.19 1z9nD1 HIS 60 HB3 -0.03 0.01 -0.17 -0.04 3.20 2.96 1z9nD1 HIS 60 HD2 -0.02 0.03 -0.24 -0.04 6.97 6.70 1z9nD1 HIS 60 HE1 -0.02 0.07 0.01 -0.04 7.75 7.76 1z9nD1 ASP 61 H 0.04 0.12 0.05 -0.55 8.40 8.06 1z9nD1 ASP 61 HA -0.01 0.03 0.33 -0.75 4.63 4.23 1z9nD1 ASP 61 HB2 -0.01 0.14 -0.19 -0.04 2.71 2.60 1z9nD1 ASP 61 HB3 0.01 -0.02 0.16 -0.04 2.70 2.80 1z9nD1 LEU 62 H -0.08 0.45 -0.11 -0.55 8.37 8.08 1z9nD1 LEU 62 HA -0.09 0.16 0.88 -0.75 4.35 4.54 1z9nD1 LEU 62 HB2 -0.13 0.03 -0.20 -0.04 1.64 1.29 1z9nD1 LEU 62 HB3 -0.19 0.02 -0.08 -0.04 1.64 1.35 1z9nD1 LEU 62 HG -0.17 0.11 -0.28 -0.04 1.64 1.27 1z9nD1 LEU 62 HD13 -0.18 -0.02 -0.19 -0.04 0.93 0.49 1z9nD1 LEU 62 HD23 -0.15 0.01 -0.08 -0.04 0.89 0.63 1z9nD1 ALA 63 H -0.07 0.12 0.04 -0.55 8.40 7.95 1z9nD1 ALA 63 HA 0.04 -0.03 0.34 -0.75 4.34 3.94 1z9nD1 ALA 63 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 1z9nD1 HIS 64 H 0.14 0.04 0.15 -0.55 8.41 8.20 1z9nD1 HIS 64 HA -0.06 0.15 0.38 -0.75 4.63 4.35 1z9nD1 HIS 64 HB2 -0.02 0.07 0.02 -0.04 3.26 3.29 1z9nD1 HIS 64 HB3 0.02 -0.07 0.13 -0.04 3.20 3.24 1z9nD1 HIS 64 HD2 0.06 -0.01 -0.03 -0.04 6.97 6.94 1z9nD1 HIS 64 HE1 0.26 -0.06 -0.03 -0.04 7.75 7.88 1z9nD1 GLY 65 H -0.17 0.51 0.35 -0.55 8.43 8.57 1z9nD1 GLY 65 HA2 -0.31 -0.08 0.27 -0.51 4.01 3.37 1z9nD1 GLY 65 HA3 -0.33 0.21 0.65 -0.51 4.01 4.03 1z9nD1 LEU 66 H -0.12 0.13 0.11 -0.55 8.37 7.95 1z9nD1 LEU 66 HA 0.16 0.18 0.76 -0.75 4.35 4.70 1z9nD1 LEU 66 HB2 0.14 -0.05 0.00 -0.04 1.64 1.70 1z9nD1 LEU 66 HB3 0.01 -0.04 0.12 -0.04 1.64 1.69 1z9nD1 LEU 66 HG 0.07 0.00 -0.24 -0.04 1.64 1.42 1z9nD1 LEU 66 HD13 0.14 0.03 -0.30 -0.04 0.93 0.77 1z9nD1 LEU 66 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.83 1z9nD1 HIS 67 H 0.13 0.66 0.23 -0.55 8.41 8.88 1z9nD1 HIS 67 HA 0.03 0.39 0.75 -0.75 4.63 5.04 1z9nD1 HIS 67 HB2 -0.04 -0.10 0.06 -0.04 3.26 3.14 1z9nD1 HIS 67 HB3 0.01 0.16 0.02 -0.04 3.20 3.35 1z9nD1 HIS 67 HD2 -0.06 -0.00 -0.06 -0.04 6.97 6.80 1z9nD1 HIS 67 HE1 -0.03 -0.11 -0.10 -0.04 7.75 7.47 1z9nD1 GLY 68 H 0.11 0.70 0.23 -0.55 8.43 8.93 1z9nD1 GLY 68 HA2 0.02 -0.05 0.37 -0.51 4.01 3.84 1z9nD1 GLY 68 HA3 0.01 0.08 0.23 -0.51 4.01 3.81 1z9nD1 PHE 69 H -0.21 0.21 0.05 -0.55 8.34 7.85 1z9nD1 PHE 69 HA -0.18 0.36 0.93 -0.75 4.62 4.98 1z9nD1 PHE 69 HB2 -0.03 -0.03 -0.09 -0.04 3.15 2.95 1z9nD1 PHE 69 HB3 -0.07 0.19 0.10 -0.04 3.06 3.24 1z9nD1 PHE 69 HD2 -0.06 0.24 -0.06 -0.04 7.28 7.35 1z9nD1 PHE 69 HE2 -0.01 -0.04 -0.19 -0.04 7.38 7.11 1z9nD1 PHE 69 HZ 0.12 -0.08 -0.20 -0.04 7.32 7.13 1z9nD1 HIS 70 H -0.13 0.53 0.28 -0.55 8.41 8.55 1z9nD1 HIS 70 HA -0.20 0.26 0.89 -0.75 4.63 4.84 1z9nD1 HIS 70 HB2 -0.24 -0.05 -0.24 -0.04 3.26 2.70 1z9nD1 HIS 70 HB3 -0.33 0.04 0.02 -0.04 3.20 2.89 1z9nD1 HIS 70 HD2 0.12 0.09 -0.05 -0.04 6.97 7.09 1z9nD1 HIS 70 HE1 -0.43 0.02 -0.11 -0.04 7.75 7.18 1z9nD1 ILE 71 H 0.00 0.59 0.35 -0.55 8.25 8.64 1z9nD1 ILE 71 HA 0.04 0.34 1.04 -0.75 4.18 4.85 1z9nD1 ILE 71 HB 0.26 -0.16 0.24 -0.04 1.89 2.18 1z9nD1 ILE 71 HG12 -0.04 0.02 -0.02 -0.04 1.49 1.41 1z9nD1 ILE 71 HG13 -0.12 0.01 0.01 -0.04 1.21 1.07 1z9nD1 ILE 71 HG23 -0.23 0.03 -0.05 -0.04 0.93 0.63 1z9nD1 ILE 71 HD13 0.16 0.00 -0.07 -0.04 0.88 0.94 1z9nD1 HIS 72 H 0.20 0.56 0.28 -0.55 8.41 8.90 1z9nD1 HIS 72 HA 0.09 -0.01 0.92 -0.75 4.63 4.88 1z9nD1 HIS 72 HB2 0.04 -0.06 -0.01 -0.04 3.26 3.19 1z9nD1 HIS 72 HB3 0.07 0.22 -0.13 -0.04 3.20 3.32 1z9nD1 HIS 72 HD2 0.04 0.04 -0.48 -0.04 6.97 6.53 1z9nD1 HIS 72 HE1 0.31 -0.06 -0.15 -0.04 7.75 7.82 1z9nD1 GLU 73 H 0.17 0.55 0.10 -0.55 8.60 8.86 1z9nD1 GLU 73 HA 0.20 -0.03 0.18 -0.75 4.29 3.88 1z9nD1 GLU 73 HB2 0.15 -0.07 -0.05 -0.04 2.09 2.08 1z9nD1 GLU 73 HB3 0.12 0.01 0.12 -0.04 1.99 2.20 1z9nD1 GLU 73 HG2 0.12 -0.07 -0.03 -0.04 2.34 2.32 1z9nD1 GLU 73 HG3 0.14 0.06 -0.26 -0.04 2.34 2.24 1z9nD1 LYS 74 H 0.12 0.69 0.11 -0.55 8.42 8.79 1z9nD1 LYS 74 HA 0.05 0.22 0.76 -0.75 4.32 4.60 1z9nD1 LYS 74 HB2 0.05 0.05 0.06 -0.04 1.87 1.98 1z9nD1 LYS 74 HB3 0.02 -0.03 -0.06 -0.04 1.79 1.69 1z9nD1 LYS 74 HG2 0.05 -0.00 -0.08 -0.04 1.46 1.39 1z9nD1 LYS 74 HG3 0.08 -0.11 -0.15 -0.04 1.46 1.24 1z9nD1 LYS 74 HD2 0.04 0.15 -0.17 -0.04 1.69 1.67 1z9nD1 LYS 74 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 1z9nD1 LYS 74 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 1z9nD1 LYS 74 HE3 0.05 -0.05 -0.05 -0.04 2.99 2.89 1z9nD1 PRO 75 HA -0.03 0.13 0.15 -0.51 4.44 4.19 1z9nD1 PRO 75 HB2 -0.06 -0.07 0.12 -0.04 2.28 2.23 1z9nD1 PRO 75 HB3 -0.11 0.02 -0.25 -0.04 2.02 1.64 1z9nD1 PRO 75 HG2 -0.04 -0.05 0.05 -0.04 2.03 1.94 1z9nD1 PRO 75 HG3 -0.09 0.04 0.08 -0.04 2.03 2.01 1z9nD1 PRO 75 HD2 -0.02 0.00 0.14 -0.04 3.68 3.77 1z9nD1 PRO 75 HD3 -0.07 0.45 0.27 -0.04 3.65 4.26 1z9nD1 SER 76 H -0.00 0.77 -0.16 -0.55 8.46 8.52 1z9nD1 SER 76 HA -0.02 0.08 0.59 -0.75 4.49 4.38 1z9nD1 SER 76 HB2 -0.01 0.10 -0.25 -0.04 3.95 3.75 1z9nD1 SER 76 HB3 -0.00 0.17 -0.34 -0.04 3.93 3.71 1z9nD1 CYS 77 H -0.02 0.14 0.02 -0.55 8.50 8.09 1z9nD1 CYS 77 HA -0.05 0.26 0.74 -0.75 4.58 4.77 1z9nD1 CYS 77 HB2 -0.03 -0.00 -0.06 -0.04 2.97 2.83 1z9nD1 CYS 77 HB3 -0.05 0.00 0.05 -0.04 2.97 2.94 1z9nD1 GLU 78 H -0.02 0.07 -0.16 -0.55 8.60 7.95 1z9nD1 GLU 78 HA -0.02 0.11 0.33 -0.75 4.29 3.95 1z9nD1 GLU 78 HB2 -0.01 -0.01 0.01 -0.04 2.09 2.04 1z9nD1 GLU 78 HB3 -0.01 0.12 0.06 -0.04 1.99 2.12 1z9nD1 GLU 78 HG2 -0.02 -0.15 0.01 -0.04 2.34 2.14 1z9nD1 GLU 78 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 1z9nD1 PRO 79 HA -0.01 0.07 0.57 -0.51 4.44 4.55 1z9nD1 PRO 79 HB2 -0.01 0.00 -0.23 -0.04 2.28 2.00 1z9nD1 PRO 79 HB3 -0.01 -0.04 -0.13 -0.04 2.02 1.79 1z9nD1 PRO 79 HG2 -0.01 0.05 -0.06 -0.04 2.03 1.97 1z9nD1 PRO 79 HG3 -0.01 0.06 0.01 -0.04 2.03 2.05 1z9nD1 PRO 79 HD2 -0.01 0.10 0.19 -0.04 3.68 3.92 1z9nD1 PRO 79 HD3 -0.02 0.16 0.16 -0.04 3.65 3.91 1z9nD1 LYS 80 H -0.00 0.45 0.24 -0.55 8.42 8.55 1z9nD1 LYS 80 HA -0.00 0.13 0.64 -0.75 4.32 4.33 1z9nD1 LYS 80 HB2 0.00 -0.07 -0.38 -0.04 1.87 1.38 1z9nD1 LYS 80 HB3 0.01 0.03 -0.14 -0.04 1.79 1.65 1z9nD1 LYS 80 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 1z9nD1 LYS 80 HG3 0.00 0.04 -0.03 -0.04 1.46 1.42 1z9nD1 LYS 80 HD2 0.01 0.06 -0.24 -0.04 1.69 1.48 1z9nD1 LYS 80 HD3 0.01 0.01 -0.13 -0.04 1.68 1.53 1z9nD1 LYS 80 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1z9nD1 LYS 80 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1z9nD1 GLU 81 H 0.00 0.15 0.09 -0.55 8.60 8.29 1z9nD1 GLU 81 HA 0.00 0.35 0.71 -0.75 4.29 4.60 1z9nD1 GLU 81 HB2 0.00 -0.00 0.00 -0.04 2.09 2.05 1z9nD1 GLU 81 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 1z9nD1 GLU 81 HG2 0.00 -0.14 -0.23 -0.04 2.34 1.93 1z9nD1 GLU 81 HG3 0.00 -0.01 -0.36 -0.04 2.34 1.92 1z9nD1 LYS 82 H 0.00 1.05 0.41 -0.55 8.42 9.33 1z9nD1 LYS 82 HA 0.00 0.10 0.75 -0.75 4.32 4.42 1z9nD1 LYS 82 HB2 0.01 0.05 -0.11 -0.04 1.87 1.78 1z9nD1 LYS 82 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 1z9nD1 LYS 82 HG2 0.00 0.01 -0.19 -0.04 1.46 1.24 1z9nD1 LYS 82 HG3 0.00 -0.07 0.05 -0.04 1.46 1.40 1z9nD1 LYS 82 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 1z9nD1 LYS 82 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 1z9nD1 LYS 82 HE2 0.00 0.00 -0.05 -0.04 2.99 2.90 1z9nD1 LYS 82 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1z9nD1 ASP 83 H 0.00 0.17 0.08 -0.55 8.40 8.11 1z9nD1 ASP 83 HA 0.00 0.03 0.32 -0.75 4.63 4.23 1z9nD1 ASP 83 HB2 0.00 0.12 -0.03 -0.04 2.71 2.76 1z9nD1 ASP 83 HB3 0.00 0.03 0.13 -0.04 2.70 2.82 1z9nD1 GLY 84 H 0.00 0.03 -0.26 -0.55 8.43 7.65 1z9nD1 GLY 84 HA2 0.00 -0.03 0.20 -0.51 4.01 3.67 1z9nD1 GLY 84 HA3 0.00 0.06 0.31 -0.51 4.01 3.87 1z9nD1 LYS 85 H 0.00 0.21 -0.31 -0.55 8.42 7.76 1z9nD1 LYS 85 HA 0.00 0.11 0.68 -0.75 4.32 4.35 1z9nD1 LYS 85 HB2 0.00 0.20 -0.07 -0.04 1.87 1.95 1z9nD1 LYS 85 HB3 0.00 -0.05 -0.13 -0.04 1.79 1.57 1z9nD1 LYS 85 HG2 0.00 -0.03 0.16 -0.04 1.46 1.55 1z9nD1 LYS 85 HG3 0.00 0.07 -0.04 -0.04 1.46 1.45 1z9nD1 LYS 85 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1z9nD1 LYS 85 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 1z9nD1 LYS 85 HE2 0.00 -0.01 0.04 -0.04 2.99 2.98 1z9nD1 LYS 85 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1z9nD1 LEU 86 H -0.00 0.20 0.09 -0.55 8.37 8.11 1z9nD1 LEU 86 HA -0.00 0.12 0.54 -0.75 4.35 4.25 1z9nD1 LEU 86 HB2 -0.00 -0.01 -0.03 -0.04 1.64 1.56 1z9nD1 LEU 86 HB3 -0.00 0.02 0.11 -0.04 1.64 1.72 1z9nD1 LEU 86 HG -0.01 -0.04 -0.34 -0.04 1.64 1.21 1z9nD1 LEU 86 HD13 -0.00 -0.00 -0.31 -0.04 0.93 0.57 1z9nD1 LEU 86 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 1z9nD1 VAL 87 H -0.00 0.65 0.26 -0.55 8.24 8.60 1z9nD1 VAL 87 HA -0.00 0.13 0.66 -0.75 4.13 4.16 1z9nD1 VAL 87 HB 0.00 0.03 0.15 -0.04 2.12 2.26 1z9nD1 VAL 87 HG13 0.01 0.04 -0.11 -0.04 0.97 0.86 1z9nD1 VAL 87 HG23 0.00 0.03 -0.22 -0.04 0.95 0.71 1z9nD1 ALA 88 H -0.01 0.18 0.19 -0.55 8.40 8.21 1z9nD1 ALA 88 HA -0.02 -0.07 0.36 -0.75 4.34 3.85 1z9nD1 ALA 88 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 1z9nD1 GLY 89 H -0.03 0.12 -0.06 -0.55 8.43 7.91 1z9nD1 GLY 89 HA2 -0.06 0.12 0.05 -0.51 4.01 3.62 1z9nD1 GLY 89 HA3 -0.08 0.08 0.09 -0.51 4.01 3.59 1z9nD1 LEU 90 H -0.01 0.26 -0.24 -0.55 8.37 7.84 1z9nD1 LEU 90 HA 0.02 0.10 0.15 -0.75 4.35 3.87 1z9nD1 LEU 90 HB2 0.00 0.15 0.10 -0.04 1.64 1.85 1z9nD1 LEU 90 HB3 0.01 -0.05 -0.09 -0.04 1.64 1.47 1z9nD1 LEU 90 HG 0.03 -0.04 -0.01 -0.04 1.64 1.58 1z9nD1 LEU 90 HD13 0.03 0.02 -0.09 -0.04 0.93 0.85 1z9nD1 LEU 90 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1z9nD1 GLY 91 H -0.01 0.43 -0.41 -0.55 8.43 7.90 1z9nD1 GLY 91 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 1z9nD1 GLY 91 HA3 -0.00 -0.01 0.08 -0.51 4.01 3.57 1z9nD1 ALA 92 H -0.01 0.50 -0.43 -0.55 8.40 7.92 1z9nD1 ALA 92 HA 0.03 0.08 0.50 -0.75 4.34 4.20 1z9nD1 ALA 92 HB3 -0.04 0.02 0.09 -0.04 1.41 1.43 1z9nD1 GLY 93 H 0.07 0.43 -0.35 -0.55 8.43 8.03 1z9nD1 GLY 93 HA2 0.08 0.02 0.28 -0.51 4.01 3.88 1z9nD1 GLY 93 HA3 0.09 -0.02 0.56 -0.51 4.01 4.14 1z9nD1 GLY 94 H 0.07 0.05 0.13 -0.55 8.43 8.14 1z9nD1 GLY 94 HA2 0.09 0.14 0.44 -0.51 4.01 4.17 1z9nD1 GLY 94 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.80 1z9nD1 HIS 95 H -0.19 0.05 0.10 -0.55 8.41 7.83 1z9nD1 HIS 95 HA -0.52 0.21 0.49 -0.75 4.63 4.05 1z9nD1 HIS 95 HB2 -0.86 -0.10 0.03 -0.04 3.26 2.29 1z9nD1 HIS 95 HB3 -0.37 0.05 -0.06 -0.04 3.20 2.78 1z9nD1 HIS 95 HD2 -0.61 -0.03 -0.16 -0.04 6.97 6.13 1z9nD1 HIS 95 HE1 -1.34 0.06 -0.05 -0.04 7.75 6.38 1z9nD1 TRP 96 H 0.09 0.82 0.36 -0.55 7.97 8.68 1z9nD1 TRP 96 HA -0.13 0.02 0.42 -0.75 4.62 4.17 1z9nD1 TRP 96 HB2 -0.20 0.12 -0.40 -0.04 3.23 2.70 1z9nD1 TRP 96 HB3 -0.17 -0.01 0.05 -0.04 3.23 3.07 1z9nD1 TRP 96 HD1 -0.20 -0.03 -0.02 -0.04 7.22 6.93 1z9nD1 TRP 96 HE1 -0.10 0.01 -0.02 -0.04 10.20 10.05 1z9nD1 TRP 96 HE3 -0.12 -0.03 -0.21 -0.04 7.59 7.18 1z9nD1 TRP 96 HZ2 0.01 0.01 -0.00 -0.04 7.44 7.42 1z9nD1 TRP 96 HZ3 -0.01 0.03 -0.18 -0.04 7.13 6.92 1z9nD1 TRP 96 HH2 0.02 -0.07 -0.12 -0.04 7.19 6.98 1z9nD1 ASP 97 H -0.13 0.22 0.09 -0.55 8.40 8.03 1z9nD1 ASP 97 HA -0.32 -0.02 0.92 -0.75 4.63 4.45 1z9nD1 ASP 97 HB2 -0.27 0.12 -0.26 -0.04 2.71 2.26 1z9nD1 ASP 97 HB3 -0.12 0.10 0.18 -0.04 2.70 2.82 1z9nD1 PRO 98 HA -0.09 0.14 0.45 -0.51 4.44 4.44 1z9nD1 PRO 98 HB2 -0.11 0.08 0.01 -0.04 2.28 2.22 1z9nD1 PRO 98 HB3 -0.01 0.09 0.10 -0.04 2.02 2.15 1z9nD1 PRO 98 HG2 -0.55 0.02 0.08 -0.04 2.03 1.54 1z9nD1 PRO 98 HG3 -1.08 0.15 0.02 -0.04 2.03 1.08 1z9nD1 PRO 98 HD2 -1.04 0.02 0.08 -0.04 3.68 2.70 1z9nD1 PRO 98 HD3 -2.18 0.14 -0.14 -0.04 3.65 1.43 1z9nD1 LYS 99 H -0.24 0.06 -0.15 -0.55 8.42 7.54 1z9nD1 LYS 99 HA -0.07 0.20 0.66 -0.75 4.32 4.36 1z9nD1 LYS 99 HB2 -0.10 0.00 -0.04 -0.04 1.87 1.68 1z9nD1 LYS 99 HB3 -0.07 0.05 0.11 -0.04 1.79 1.84 1z9nD1 LYS 99 HG2 -0.19 -0.13 0.01 -0.04 1.46 1.11 1z9nD1 LYS 99 HG3 -0.12 0.09 0.02 -0.04 1.46 1.40 1z9nD1 LYS 99 HD2 -0.05 0.02 0.01 -0.04 1.69 1.63 1z9nD1 LYS 99 HD3 -0.07 0.00 -0.08 -0.04 1.68 1.49 1z9nD1 LYS 99 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.86 1z9nD1 LYS 99 HE3 -0.06 0.04 0.01 -0.04 2.99 2.94 1z9nD1 GLN 100 H -0.09 0.27 -0.54 -0.55 8.47 7.57 1z9nD1 GLN 100 HA -0.03 -0.03 0.30 -0.75 4.36 3.85 1z9nD1 GLN 100 HB2 -0.03 0.11 -0.26 -0.04 2.15 1.93 1z9nD1 GLN 100 HB3 -0.02 -0.03 0.12 -0.04 2.02 2.05 1z9nD1 GLN 100 HG2 -0.03 0.11 -0.08 -0.04 2.40 2.36 1z9nD1 GLN 100 HG3 -0.01 -0.02 -0.02 -0.04 2.39 2.29 1z9nD1 GLN 100 HE21 -0.02 -0.10 0.06 -0.04 6.97 6.86 1z9nD1 GLN 100 HE22 -0.03 0.16 0.10 -0.04 7.69 7.89 1z9nD1 THR 101 H -0.02 -0.02 -0.18 -0.55 8.28 7.51 1z9nD1 THR 101 HA -0.03 0.20 0.51 -0.75 4.39 4.32 1z9nD1 THR 101 HB -0.07 0.11 -0.03 -0.04 4.32 4.29 1z9nD1 THR 101 HG23 -0.07 0.01 -0.29 -0.04 1.22 0.82 1z9nD1 GLN 102 H 0.06 -0.05 -0.16 -0.55 8.47 7.77 1z9nD1 GLN 102 HA 0.10 -0.04 0.20 -0.75 4.36 3.86 1z9nD1 GLN 102 HB2 -0.01 0.21 -0.14 -0.04 2.15 2.17 1z9nD1 GLN 102 HB3 0.00 -0.05 0.16 -0.04 2.02 2.09 1z9nD1 GLN 102 HG2 0.00 -0.05 -0.03 -0.04 2.40 2.28 1z9nD1 GLN 102 HG3 -0.00 0.06 -0.32 -0.04 2.39 2.08 1z9nD1 GLN 102 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1z9nD1 GLN 102 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.61 1z9nD1 LYS 103 H -0.14 0.10 -0.31 -0.55 8.42 7.51 1z9nD1 LYS 103 HA -0.13 0.06 0.81 -0.75 4.32 4.31 1z9nD1 LYS 103 HB2 -0.14 0.18 -0.06 -0.04 1.87 1.81 1z9nD1 LYS 103 HB3 -0.15 0.01 -0.13 -0.04 1.79 1.48 1z9nD1 LYS 103 HG2 -0.05 -0.08 0.01 -0.04 1.46 1.30 1z9nD1 LYS 103 HG3 -0.05 0.17 -0.36 -0.04 1.46 1.17 1z9nD1 LYS 103 HD2 -0.05 0.07 -0.02 -0.04 1.69 1.65 1z9nD1 LYS 103 HD3 -0.06 -0.05 -0.04 -0.04 1.68 1.49 1z9nD1 LYS 103 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.88 1z9nD1 LYS 103 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.97 1z9nD1 HIS 104 H -0.17 0.09 0.09 -0.55 8.41 7.87 1z9nD1 HIS 104 HA -0.70 0.04 0.66 -0.75 4.63 3.87 1z9nD1 HIS 104 HB2 -0.20 -0.02 0.04 -0.04 3.26 3.04 1z9nD1 HIS 104 HB3 -0.22 -0.09 -0.11 -0.04 3.20 2.74 1z9nD1 HIS 104 HD2 -0.18 -0.07 -0.35 -0.04 6.97 6.33 1z9nD1 HIS 104 HE1 -0.10 0.08 -0.05 -0.04 7.75 7.63 1z9nD1 GLY 105 H -0.71 0.19 0.12 -0.55 8.43 7.49 1z9nD1 GLY 105 HA2 -0.40 0.43 0.60 -0.51 4.01 4.14 1z9nD1 GLY 105 HA3 -0.31 -0.01 0.20 -0.51 4.01 3.37 1z9nD1 TYR 106 H -0.29 0.07 0.15 -0.55 8.29 7.67 1z9nD1 TYR 106 HA -0.96 0.20 0.57 -0.75 4.56 3.62 1z9nD1 TYR 106 HB2 -0.81 0.00 0.10 -0.04 3.06 2.31 1z9nD1 TYR 106 HB3 -2.56 0.00 0.05 -0.04 2.98 0.43 1z9nD1 TYR 106 HD2 -0.71 0.02 0.05 -0.04 7.15 6.47 1z9nD1 TYR 106 HE2 0.08 0.00 -0.02 -0.04 6.85 6.87 1z9nD1 PRO 107 HA -0.19 0.29 0.42 -0.51 4.44 4.45 1z9nD1 PRO 107 HB2 0.05 -0.03 0.08 -0.04 2.28 2.35 1z9nD1 PRO 107 HB3 -0.02 0.12 0.27 -0.04 2.02 2.35 1z9nD1 PRO 107 HG2 -0.13 0.01 -0.02 -0.04 2.03 1.85 1z9nD1 PRO 107 HG3 -0.15 0.12 -0.38 -0.04 2.03 1.58 1z9nD1 PRO 107 HD2 -1.62 0.04 0.18 -0.04 3.68 2.23 1z9nD1 PRO 107 HD3 -1.12 0.15 0.15 -0.04 3.65 2.78 1z9nD1 TRP 108 H -1.04 0.01 -0.42 -0.55 7.97 5.97 1z9nD1 TRP 108 HA 0.01 0.20 0.71 -0.75 4.62 4.78 1z9nD1 TRP 108 HB2 -0.02 -0.01 0.14 -0.04 3.23 3.30 1z9nD1 TRP 108 HB3 -0.01 0.04 0.03 -0.04 3.23 3.24 1z9nD1 TRP 108 HD1 -0.06 -0.01 -0.20 -0.04 7.22 6.91 1z9nD1 TRP 108 HE1 -0.38 -0.00 -0.03 -0.04 10.20 9.75 1z9nD1 TRP 108 HE3 -0.02 0.05 -0.01 -0.04 7.59 7.57 1z9nD1 TRP 108 HZ2 -0.71 0.01 0.01 -0.04 7.44 6.70 1z9nD1 TRP 108 HZ3 -0.03 0.04 0.06 -0.04 7.13 7.16 1z9nD1 TRP 108 HH2 -0.09 0.01 0.03 -0.04 7.19 7.10 1z9nD1 SER 109 H -0.22 0.56 -0.32 -0.55 8.46 7.92 1z9nD1 SER 109 HA 0.06 0.16 0.92 -0.75 4.49 4.87 1z9nD1 SER 109 HB2 -0.03 0.01 0.05 -0.04 3.95 3.93 1z9nD1 SER 109 HB3 -0.15 0.10 0.13 -0.04 3.93 3.97 1z9nD1 ASP 110 H 0.02 0.17 0.11 -0.55 8.40 8.15 1z9nD1 ASP 110 HA -0.03 0.21 0.54 -0.75 4.63 4.59 1z9nD1 ASP 110 HB2 0.00 -0.04 0.09 -0.04 2.71 2.73 1z9nD1 ASP 110 HB3 -0.01 0.03 0.12 -0.04 2.70 2.79 1z9nD1 ASP 111 H -0.04 -0.03 -0.39 -0.55 8.40 7.39 1z9nD1 ASP 111 HA -0.06 0.21 0.72 -0.75 4.63 4.75 1z9nD1 ASP 111 HB2 -0.05 -0.04 -0.03 -0.04 2.71 2.55 1z9nD1 ASP 111 HB3 -0.05 0.04 0.09 -0.04 2.70 2.73 1z9nD1 ALA 112 H -0.11 0.36 -0.38 -0.55 8.40 7.71 1z9nD1 ALA 112 HA -0.27 0.22 0.67 -0.75 4.34 4.20 1z9nD1 ALA 112 HB3 -0.24 -0.01 -0.05 -0.04 1.41 1.06 1z9nD1 HIS 113 H -0.42 0.18 0.20 -0.55 8.41 7.83 1z9nD1 HIS 113 HA -0.16 -0.11 0.46 -0.75 4.63 4.07 1z9nD1 HIS 113 HB2 -0.01 -0.04 0.03 -0.04 3.26 3.21 1z9nD1 HIS 113 HB3 -0.06 0.20 -0.07 -0.04 3.20 3.23 1z9nD1 HIS 113 HD2 -0.08 -0.14 -0.06 -0.04 6.97 6.64 1z9nD1 HIS 113 HE1 -0.26 -0.04 -0.13 -0.04 7.75 7.27 1z9nD1 MET 114 H -0.30 -0.01 0.27 -0.55 8.47 7.88 1z9nD1 MET 114 HA -0.18 0.15 0.42 -0.75 4.52 4.15 1z9nD1 MET 114 HB2 -0.64 -0.13 0.17 -0.04 2.15 1.50 1z9nD1 MET 114 HB3 -1.50 0.03 -0.01 -0.04 2.03 0.51 1z9nD1 MET 114 HG2 -0.65 -0.02 -0.01 -0.04 2.63 1.91 1z9nD1 MET 114 HG3 -0.24 0.01 -0.00 -0.04 2.56 2.29 1z9nD1 MET 114 HE3 -0.20 -0.02 0.02 -0.04 2.10 1.86 1z9nD1 GLY 115 H -0.05 0.33 -0.25 -0.55 8.43 7.91 1z9nD1 GLY 115 HA2 0.33 0.08 0.44 -0.51 4.01 4.35 1z9nD1 GLY 115 HA3 0.20 0.10 0.43 -0.51 4.01 4.23 1z9nD1 ASP 116 H 0.01 0.48 -0.53 -0.55 8.40 7.82 1z9nD1 ASP 116 HA 0.14 0.01 0.61 -0.75 4.63 4.64 1z9nD1 ASP 116 HB2 -0.10 0.16 0.01 -0.04 2.71 2.73 1z9nD1 ASP 116 HB3 -0.11 0.13 -0.05 -0.04 2.70 2.63 1z9nD1 LEU 117 H 0.08 0.34 0.39 -0.55 8.37 8.63 1z9nD1 LEU 117 HA -0.04 0.12 0.81 -0.75 4.35 4.49 1z9nD1 LEU 117 HB2 -0.22 0.20 -0.02 -0.04 1.64 1.56 1z9nD1 LEU 117 HB3 -0.26 -0.03 0.02 -0.04 1.64 1.33 1z9nD1 LEU 117 HG -0.32 0.08 -0.04 -0.04 1.64 1.32 1z9nD1 LEU 117 HD13 -1.45 -0.04 -0.23 -0.04 0.93 -0.82 1z9nD1 LEU 117 HD23 -0.34 -0.01 -0.26 -0.04 0.89 0.25 1z9nD1 PRO 118 HA 0.25 -0.02 0.64 -0.51 4.44 4.81 1z9nD1 PRO 118 HB2 0.21 0.09 0.03 -0.04 2.28 2.56 1z9nD1 PRO 118 HB3 0.23 -0.04 0.17 -0.04 2.02 2.35 1z9nD1 PRO 118 HG2 0.20 -0.10 0.18 -0.04 2.03 2.27 1z9nD1 PRO 118 HG3 0.21 -0.01 0.19 -0.04 2.03 2.38 1z9nD1 PRO 118 HD2 0.11 0.04 0.07 -0.04 3.68 3.85 1z9nD1 PRO 118 HD3 0.08 0.17 0.23 -0.04 3.65 4.08 1z9nD1 ALA 119 H 0.29 0.01 0.16 -0.55 8.40 8.31 1z9nD1 ALA 119 HA 0.18 0.14 0.50 -0.75 4.34 4.40 1z9nD1 ALA 119 HB3 0.12 -0.02 -0.06 -0.04 1.41 1.41 1z9nD1 LEU 120 H 0.07 0.69 0.26 -0.55 8.37 8.85 1z9nD1 LEU 120 HA -0.02 0.14 0.68 -0.75 4.35 4.39 1z9nD1 LEU 120 HB2 -0.88 0.05 -0.03 -0.04 1.64 0.74 1z9nD1 LEU 120 HB3 -0.23 0.04 0.08 -0.04 1.64 1.49 1z9nD1 LEU 120 HG -0.23 0.00 -0.07 -0.04 1.64 1.31 1z9nD1 LEU 120 HD13 -0.82 -0.01 -0.14 -0.04 0.93 -0.08 1z9nD1 LEU 120 HD23 -0.16 -0.02 -0.40 -0.04 0.89 0.27 1z9nD1 PHE 121 H 0.17 0.19 0.19 -0.55 8.34 8.34 1z9nD1 PHE 121 HA 0.06 0.23 0.89 -0.75 4.62 5.04 1z9nD1 PHE 121 HB2 0.05 0.01 0.01 -0.04 3.15 3.18 1z9nD1 PHE 121 HB3 0.05 -0.06 0.16 -0.04 3.06 3.16 1z9nD1 PHE 121 HD2 0.04 -0.02 -0.17 -0.04 7.28 7.08 1z9nD1 PHE 121 HE2 0.07 -0.06 -0.11 -0.04 7.38 7.24 1z9nD1 PHE 121 HZ 0.22 -0.07 -0.06 -0.04 7.32 7.37 1z9nD1 VAL 122 H -0.18 0.78 0.34 -0.55 8.24 8.63 1z9nD1 VAL 122 HA -0.21 0.19 0.75 -0.75 4.13 4.11 1z9nD1 VAL 122 HB 0.05 0.05 0.17 -0.04 2.12 2.35 1z9nD1 VAL 122 HG13 -0.06 0.02 -0.65 -0.04 0.97 0.24 1z9nD1 VAL 122 HG23 -0.10 -0.01 -0.27 -0.04 0.95 0.53 1z9nD1 MET 123 H -0.26 0.63 0.22 -0.55 8.47 8.52 1z9nD1 MET 123 HA -0.33 0.10 0.46 -0.75 4.52 3.99 1z9nD1 MET 123 HB2 -0.10 -0.03 0.10 -0.04 2.15 2.07 1z9nD1 MET 123 HB3 0.01 -0.12 0.16 -0.04 2.03 2.04 1z9nD1 MET 123 HG2 0.23 0.02 -0.00 -0.04 2.63 2.83 1z9nD1 MET 123 HG3 -0.04 0.11 0.05 -0.04 2.56 2.64 1z9nD1 MET 123 HE3 0.18 0.00 -0.03 -0.04 2.10 2.22 1z9nD1 HIS 124 H 0.00 0.15 0.17 -0.55 8.41 8.19 1z9nD1 HIS 124 HA -0.89 0.14 0.31 -0.75 4.63 3.43 1z9nD1 HIS 124 HB2 -0.36 0.05 0.13 -0.04 3.26 3.04 1z9nD1 HIS 124 HB3 -0.53 0.01 0.15 -0.04 3.20 2.79 1z9nD1 HIS 124 HD2 -0.08 0.03 -0.09 -0.04 6.97 6.78 1z9nD1 HIS 124 HE1 -0.02 0.02 0.01 -0.04 7.75 7.71 1z9nD1 ASP 125 H -0.52 -0.00 -0.31 -0.55 8.40 7.02 1z9nD1 ASP 125 HA -0.25 0.20 0.70 -0.75 4.63 4.52 1z9nD1 ASP 125 HB2 -0.19 0.05 0.14 -0.04 2.71 2.67 1z9nD1 ASP 125 HB3 -0.50 -0.02 0.05 -0.04 2.70 2.19 1z9nD1 GLY 126 H -0.14 0.54 -0.38 -0.55 8.43 7.91 1z9nD1 GLY 126 HA2 -0.04 0.30 0.21 -0.51 4.01 3.97 1z9nD1 GLY 126 HA3 -0.05 0.04 0.51 -0.51 4.01 4.01 1z9nD1 SER 127 H -0.10 -0.07 -0.30 -0.55 8.46 7.45 1z9nD1 SER 127 HA -0.02 0.29 0.79 -0.75 4.49 4.80 1z9nD1 SER 127 HB2 -0.01 0.15 0.04 -0.04 3.95 4.09 1z9nD1 SER 127 HB3 -0.03 -0.01 0.01 -0.04 3.93 3.86 1z9nD1 ALA 128 H -0.03 0.58 0.18 -0.55 8.40 8.58 1z9nD1 ALA 128 HA -0.04 0.18 0.94 -0.75 4.34 4.66 1z9nD1 ALA 128 HB3 -0.08 -0.00 -0.03 -0.04 1.41 1.26 1z9nD1 THR 129 H 0.04 0.12 0.16 -0.55 8.28 8.05 1z9nD1 THR 129 HA 0.03 0.50 0.73 -0.75 4.39 4.90 1z9nD1 THR 129 HB 0.04 0.03 0.20 -0.04 4.32 4.55 1z9nD1 THR 129 HG23 0.02 -0.02 -0.23 -0.04 1.22 0.95 1z9nD1 THR 130 H 0.07 0.09 0.15 -0.55 8.28 8.03 1z9nD1 THR 130 HA 0.09 0.17 0.65 -0.75 4.39 4.54 1z9nD1 THR 130 HB 0.14 -0.04 0.27 -0.04 4.32 4.65 1z9nD1 THR 130 HG23 0.10 0.04 -0.04 -0.04 1.22 1.28 1z9nD1 PRO 131 HA 0.15 0.34 0.65 -0.51 4.44 5.07 1z9nD1 PRO 131 HB2 0.12 -0.02 -0.11 -0.04 2.28 2.22 1z9nD1 PRO 131 HB3 0.10 -0.02 0.03 -0.04 2.02 2.09 1z9nD1 PRO 131 HG2 0.08 -0.03 0.07 -0.04 2.03 2.11 1z9nD1 PRO 131 HG3 0.07 0.01 0.07 -0.04 2.03 2.14 1z9nD1 PRO 131 HD2 0.08 -0.00 0.30 -0.04 3.68 4.02 1z9nD1 PRO 131 HD3 0.07 0.35 0.35 -0.04 3.65 4.39 1z9nD1 VAL 132 H 0.25 0.51 0.38 -0.55 8.24 8.84 1z9nD1 VAL 132 HA 0.17 0.11 0.84 -0.75 4.13 4.50 1z9nD1 VAL 132 HB 0.21 -0.03 0.11 -0.04 2.12 2.37 1z9nD1 VAL 132 HG13 0.17 0.07 -0.19 -0.04 0.97 0.97 1z9nD1 VAL 132 HG23 0.34 0.04 -0.05 -0.04 0.95 1.24 1z9nD1 LEU 133 H 0.19 0.17 0.20 -0.55 8.37 8.38 1z9nD1 LEU 133 HA 0.24 0.25 0.85 -0.75 4.35 4.94 1z9nD1 LEU 133 HB2 0.15 -0.04 -0.07 -0.04 1.64 1.64 1z9nD1 LEU 133 HB3 0.16 -0.04 0.09 -0.04 1.64 1.81 1z9nD1 LEU 133 HG 0.18 0.00 -0.50 -0.04 1.64 1.29 1z9nD1 LEU 133 HD13 0.17 0.04 -0.47 -0.04 0.93 0.63 1z9nD1 LEU 133 HD23 0.13 0.01 -0.12 -0.04 0.89 0.86 1z9nD1 ALA 134 H 0.29 0.80 0.21 -0.55 8.40 9.15 1z9nD1 ALA 134 HA 0.15 0.21 0.94 -0.75 4.34 4.89 1z9nD1 ALA 134 HB3 0.22 -0.00 0.13 -0.04 1.41 1.72 1z9nD1 PRO 135 HA 0.15 0.30 0.45 -0.51 4.44 4.83 1z9nD1 PRO 135 HB2 0.14 0.00 0.03 -0.04 2.28 2.42 1z9nD1 PRO 135 HB3 0.16 -0.01 0.09 -0.04 2.02 2.22 1z9nD1 PRO 135 HG2 0.19 0.12 0.02 -0.04 2.03 2.32 1z9nD1 PRO 135 HG3 0.27 -0.05 -0.02 -0.04 2.03 2.19 1z9nD1 PRO 135 HD2 0.17 0.17 0.15 -0.04 3.68 4.13 1z9nD1 PRO 135 HD3 0.22 0.18 -0.05 -0.04 3.65 3.95 1z9nD1 ARG 136 H 0.11 0.16 -0.25 -0.55 8.46 7.92 1z9nD1 ARG 136 HA 0.07 0.09 0.52 -0.75 4.34 4.27 1z9nD1 ARG 136 HB2 0.04 0.08 0.04 -0.04 1.90 2.01 1z9nD1 ARG 136 HB3 0.02 -0.07 0.05 -0.04 1.80 1.76 1z9nD1 ARG 136 HG2 0.06 -0.06 -0.06 -0.04 1.67 1.56 1z9nD1 ARG 136 HG3 0.08 0.10 0.05 -0.04 1.67 1.86 1z9nD1 ARG 136 HD2 -0.01 -0.08 -0.09 -0.04 3.22 3.00 1z9nD1 ARG 136 HD3 0.02 -0.14 -0.37 -0.04 3.22 2.68 1z9nD1 LEU 137 H 0.14 0.33 -0.16 -0.55 8.37 8.13 1z9nD1 LEU 137 HA 0.14 0.06 0.77 -0.75 4.35 4.57 1z9nD1 LEU 137 HB2 0.22 0.01 0.15 -0.04 1.64 1.97 1z9nD1 LEU 137 HB3 0.22 -0.06 0.01 -0.04 1.64 1.76 1z9nD1 LEU 137 HG 0.18 -0.02 -0.01 -0.04 1.64 1.76 1z9nD1 LEU 137 HD13 0.34 0.02 -0.04 -0.04 0.93 1.21 1z9nD1 LEU 137 HD23 0.29 0.05 -0.11 -0.04 0.89 1.08 1z9nD1 LYS 138 H 0.10 0.02 0.16 -0.55 8.42 8.15 1z9nD1 LYS 138 HA 0.06 0.23 0.89 -0.75 4.32 4.74 1z9nD1 LYS 138 HB2 0.05 -0.05 0.03 -0.04 1.87 1.85 1z9nD1 LYS 138 HB3 0.03 0.00 0.00 -0.04 1.79 1.78 1z9nD1 LYS 138 HG2 0.06 0.10 -0.26 -0.04 1.46 1.32 1z9nD1 LYS 138 HG3 0.04 -0.03 -0.08 -0.04 1.46 1.35 1z9nD1 LYS 138 HD2 0.04 -0.08 -0.16 -0.04 1.69 1.45 1z9nD1 LYS 138 HD3 0.07 0.16 -0.58 -0.04 1.68 1.30 1z9nD1 LYS 138 HE2 0.06 0.03 -0.04 -0.04 2.99 3.01 1z9nD1 LYS 138 HE3 0.04 -0.12 -0.07 -0.04 2.99 2.80 1z9nD1 LYS 139 H 0.07 0.07 0.14 -0.55 8.42 8.15 1z9nD1 LYS 139 HA 0.02 0.27 0.96 -0.75 4.32 4.82 1z9nD1 LYS 139 HB2 0.05 -0.01 0.06 -0.04 1.87 1.92 1z9nD1 LYS 139 HB3 0.02 -0.08 0.03 -0.04 1.79 1.72 1z9nD1 LYS 139 HG2 0.03 -0.02 -0.32 -0.04 1.46 1.10 1z9nD1 LYS 139 HG3 0.02 0.02 -0.06 -0.04 1.46 1.41 1z9nD1 LYS 139 HD2 0.01 -0.08 0.05 -0.04 1.69 1.63 1z9nD1 LYS 139 HD3 0.01 0.27 -0.03 -0.04 1.68 1.89 1z9nD1 LYS 139 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 1z9nD1 LYS 139 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 1z9nD1 LEU 140 H 0.00 0.24 0.07 -0.55 8.37 8.14 1z9nD1 LEU 140 HA -0.02 0.10 0.25 -0.75 4.35 3.93 1z9nD1 LEU 140 HB2 -0.01 -0.01 0.01 -0.04 1.64 1.58 1z9nD1 LEU 140 HB3 -0.03 0.04 -0.10 -0.04 1.64 1.51 1z9nD1 LEU 140 HG -0.02 -0.03 -0.06 -0.04 1.64 1.48 1z9nD1 LEU 140 HD13 -0.03 0.05 -0.24 -0.04 0.93 0.68 1z9nD1 LEU 140 HD23 -0.08 -0.01 -0.29 -0.04 0.89 0.47 1z9nD1 ALA 141 H 0.01 0.06 -0.30 -0.55 8.40 7.63 1z9nD1 ALA 141 HA -0.01 0.09 0.33 -0.75 4.34 4.00 1z9nD1 ALA 141 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1z9nD1 GLU 142 H 0.06 0.33 -0.43 -0.55 8.60 8.01 1z9nD1 GLU 142 HA 0.13 0.05 0.25 -0.75 4.29 3.96 1z9nD1 GLU 142 HB2 0.16 0.09 0.06 -0.04 2.09 2.36 1z9nD1 GLU 142 HB3 0.34 0.02 0.02 -0.04 1.99 2.33 1z9nD1 GLU 142 HG2 0.14 0.03 0.04 -0.04 2.34 2.51 1z9nD1 GLU 142 HG3 0.10 -0.08 0.10 -0.04 2.34 2.41 1z9nD1 VAL 143 H 0.00 0.26 -0.33 -0.55 8.24 7.62 1z9nD1 VAL 143 HA -0.37 0.19 0.49 -0.75 4.13 3.69 1z9nD1 VAL 143 HB -0.04 -0.02 -0.00 -0.04 2.12 2.01 1z9nD1 VAL 143 HG13 0.11 -0.01 -0.15 -0.04 0.97 0.88 1z9nD1 VAL 143 HG23 -0.02 0.00 -0.10 -0.04 0.95 0.79 1z9nD1 LYS 144 H -0.06 0.21 -0.32 -0.55 8.42 7.70 1z9nD1 LYS 144 HA -0.10 -0.00 0.22 -0.75 4.32 3.68 1z9nD1 LYS 144 HB2 -0.06 0.16 0.09 -0.04 1.87 2.02 1z9nD1 LYS 144 HB3 -0.08 -0.08 0.04 -0.04 1.79 1.63 1z9nD1 LYS 144 HG2 -0.05 -0.12 -0.13 -0.04 1.46 1.12 1z9nD1 LYS 144 HG3 -0.04 0.18 -0.02 -0.04 1.46 1.53 1z9nD1 LYS 144 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 1z9nD1 LYS 144 HD3 -0.04 0.05 -0.01 -0.04 1.68 1.64 1z9nD1 LYS 144 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.85 1z9nD1 LYS 144 HE3 -0.02 -0.05 -0.26 -0.04 2.99 2.61 1z9nD1 GLY 145 H -0.16 0.49 0.41 -0.55 8.43 8.62 1z9nD1 GLY 145 HA2 -0.21 -0.07 0.41 -0.51 4.01 3.63 1z9nD1 GLY 145 HA3 -0.38 0.06 0.60 -0.51 4.01 3.79 1z9nD1 HIS 146 H -0.19 0.20 0.13 -0.55 8.41 8.01 1z9nD1 HIS 146 HA -0.14 0.23 0.56 -0.75 4.63 4.53 1z9nD1 HIS 146 HB2 -0.38 0.07 -0.03 -0.04 3.26 2.89 1z9nD1 HIS 146 HB3 -0.31 0.13 0.15 -0.04 3.20 3.12 1z9nD1 HIS 146 HD2 -0.80 -0.00 -0.31 -0.04 6.97 5.81 1z9nD1 HIS 146 HE1 -0.05 -0.14 0.02 -0.04 7.75 7.54 1z9nD1 SER 147 H 0.07 0.57 0.17 -0.55 8.46 8.72 1z9nD1 SER 147 HA 0.00 0.11 1.19 -0.75 4.49 5.03 1z9nD1 SER 147 HB2 -0.02 -0.03 -0.01 -0.04 3.95 3.85 1z9nD1 SER 147 HB3 -0.00 -0.07 -0.00 -0.04 3.93 3.81 1z9nD1 LEU 148 H 0.01 0.78 0.35 -0.55 8.37 8.96 1z9nD1 LEU 148 HA -0.01 0.20 0.95 -0.75 4.35 4.74 1z9nD1 LEU 148 HB2 0.06 -0.02 -0.06 -0.04 1.64 1.58 1z9nD1 LEU 148 HB3 0.07 -0.09 0.08 -0.04 1.64 1.67 1z9nD1 LEU 148 HG 0.21 0.04 -0.30 -0.04 1.64 1.55 1z9nD1 LEU 148 HD13 -0.32 0.02 -0.17 -0.04 0.93 0.42 1z9nD1 LEU 148 HD23 0.30 -0.02 -0.19 -0.04 0.89 0.94 1z9nD1 MET 149 H 0.01 0.77 0.34 -0.55 8.47 9.05 1z9nD1 MET 149 HA -0.10 0.21 0.96 -0.75 4.52 4.83 1z9nD1 MET 149 HB2 -0.37 -0.03 -0.11 -0.04 2.15 1.60 1z9nD1 MET 149 HB3 0.02 -0.06 0.02 -0.04 2.03 1.97 1z9nD1 MET 149 HG2 -0.64 -0.03 -0.17 -0.04 2.63 1.75 1z9nD1 MET 149 HG3 -0.55 0.03 -0.28 -0.04 2.56 1.72 1z9nD1 MET 149 HE3 -0.49 0.01 -0.08 -0.04 2.10 1.51 1z9nD1 ILE 150 H -0.10 0.74 0.37 -0.55 8.25 8.70 1z9nD1 ILE 150 HA 0.09 0.35 0.99 -0.75 4.18 4.85 1z9nD1 ILE 150 HB -0.11 -0.13 0.08 -0.04 1.89 1.69 1z9nD1 ILE 150 HG12 0.03 0.07 -0.20 -0.04 1.49 1.34 1z9nD1 ILE 150 HG13 0.09 -0.07 -0.44 -0.04 1.21 0.76 1z9nD1 ILE 150 HG23 -0.19 0.05 -0.11 -0.04 0.93 0.63 1z9nD1 ILE 150 HD13 -0.11 -0.02 -0.23 -0.04 0.88 0.48 1z9nD1 HIS 151 H 0.19 0.74 0.22 -0.55 8.41 9.02 1z9nD1 HIS 151 HA 0.03 -0.01 0.92 -0.75 4.63 4.81 1z9nD1 HIS 151 HB2 0.08 -0.01 0.12 -0.04 3.26 3.41 1z9nD1 HIS 151 HB3 0.08 0.20 0.01 -0.04 3.20 3.46 1z9nD1 HIS 151 HD2 -0.05 0.08 -0.41 -0.04 6.97 6.55 1z9nD1 HIS 151 HE1 0.23 -0.03 -0.16 -0.04 7.75 7.75 1z9nD1 ALA 152 H 0.14 0.62 0.25 -0.55 8.40 8.86 1z9nD1 ALA 152 HA 0.19 0.04 0.62 -0.75 4.34 4.44 1z9nD1 ALA 152 HB3 0.07 -0.04 0.06 -0.04 1.41 1.46 1z9nD1 GLY 153 H 0.13 0.50 0.15 -0.55 8.43 8.67 1z9nD1 GLY 153 HA2 0.01 0.00 0.60 -0.51 4.01 4.12 1z9nD1 GLY 153 HA3 0.03 0.16 0.40 -0.51 4.01 4.09 1z9nD1 GLY 154 H -0.02 0.07 0.06 -0.55 8.43 7.99 1z9nD1 GLY 154 HA2 -0.02 0.26 0.65 -0.51 4.01 4.39 1z9nD1 GLY 154 HA3 -0.03 -0.06 0.34 -0.51 4.01 3.75 1z9nD1 ASP 155 H -0.03 0.18 -0.03 -0.55 8.40 7.98 1z9nD1 ASP 155 HA -0.08 0.25 0.65 -0.75 4.63 4.70 1z9nD1 ASP 155 HB2 -0.01 0.03 -0.29 -0.04 2.71 2.41 1z9nD1 ASP 155 HB3 -0.21 -0.01 0.07 -0.04 2.70 2.52 1z9nD1 ASN 156 H -0.07 0.44 0.17 -0.55 8.53 8.52 1z9nD1 ASN 156 HA 0.02 0.20 0.82 -0.75 4.76 5.05 1z9nD1 ASN 156 HB2 0.04 0.02 0.15 -0.04 2.88 3.04 1z9nD1 ASN 156 HB3 0.00 0.01 0.05 -0.04 2.79 2.81 1z9nD1 ASN 156 HD21 0.02 0.43 0.13 -0.04 7.03 7.56 1z9nD1 ASN 156 HD22 0.03 -0.04 0.05 -0.04 7.74 7.74 1z9nD1 HIS 157 H -0.32 0.05 -0.30 -0.55 8.41 7.30 1z9nD1 HIS 157 HA -0.34 0.04 0.10 -0.75 4.63 3.68 1z9nD1 HIS 157 HB2 -1.51 0.13 -0.22 -0.04 3.26 1.62 1z9nD1 HIS 157 HB3 -1.30 -0.13 -0.34 -0.04 3.20 1.38 1z9nD1 HIS 157 HD2 0.06 0.02 -0.16 -0.04 6.97 6.85 1z9nD1 HIS 157 HE1 -0.02 0.45 -0.01 -0.04 7.75 8.12 1z9nD1 SER 158 H -0.01 0.08 -0.26 -0.55 8.46 7.72 1z9nD1 SER 158 HA -0.07 0.29 0.52 -0.75 4.49 4.47 1z9nD1 SER 158 HB2 -0.03 0.15 -0.09 -0.04 3.95 3.94 1z9nD1 SER 158 HB3 -0.00 0.14 -0.04 -0.04 3.93 3.99 1z9nD1 ASP 159 H -0.02 0.26 0.15 -0.55 8.40 8.24 1z9nD1 ASP 159 HA -0.15 -0.04 0.90 -0.75 4.63 4.58 1z9nD1 ASP 159 HB2 -0.10 0.10 0.14 -0.04 2.71 2.82 1z9nD1 ASP 159 HB3 -0.26 0.05 0.16 -0.04 2.70 2.61 1z9nD1 HIS 160 H 0.04 0.13 -0.20 -0.55 8.41 7.83 1z9nD1 HIS 160 HA -0.03 0.14 0.53 -0.75 4.63 4.52 1z9nD1 HIS 160 HB2 -0.01 -0.01 0.00 -0.04 3.26 3.20 1z9nD1 HIS 160 HB3 -0.01 0.05 -0.02 -0.04 3.20 3.17 1z9nD1 HIS 160 HD2 -0.03 -0.08 -0.14 -0.04 6.97 6.68 1z9nD1 HIS 160 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.65 1z9nD1 PRO 161 HA 0.11 0.06 0.30 -0.51 4.44 4.41 1z9nD1 PRO 161 HB2 0.02 0.05 0.01 -0.04 2.28 2.32 1z9nD1 PRO 161 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 1z9nD1 PRO 161 HG2 0.00 0.04 -0.04 -0.04 2.03 1.99 1z9nD1 PRO 161 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 1z9nD1 PRO 161 HD2 0.01 0.09 0.16 -0.04 3.68 3.90 1z9nD1 PRO 161 HD3 0.04 0.12 0.21 -0.04 3.65 3.97 1z9nD1 ALA 162 H -0.05 0.18 -0.33 -0.55 8.40 7.65 1z9nD1 ALA 162 HA -0.08 0.23 0.85 -0.75 4.34 4.60 1z9nD1 ALA 162 HB3 -0.06 0.00 -0.07 -0.04 1.41 1.25 1z9nD1 PRO 163 HA -0.20 0.03 0.57 -0.51 4.44 4.33 1z9nD1 PRO 163 HB2 -0.13 -0.00 0.02 -0.04 2.28 2.12 1z9nD1 PRO 163 HB3 -0.15 0.02 0.12 -0.04 2.02 1.97 1z9nD1 PRO 163 HG2 -0.09 0.04 0.09 -0.04 2.03 2.02 1z9nD1 PRO 163 HG3 -0.14 0.09 0.11 -0.04 2.03 2.05 1z9nD1 PRO 163 HD2 -0.09 0.06 0.19 -0.04 3.68 3.80 1z9nD1 PRO 163 HD3 -0.10 0.21 0.21 -0.04 3.65 3.93 1z9nD1 LEU 164 H -0.23 0.10 0.24 -0.55 8.37 7.93 1z9nD1 LEU 164 HA -0.70 -0.01 0.30 -0.75 4.35 3.18 1z9nD1 LEU 164 HB2 -0.32 0.12 -0.27 -0.04 1.64 1.14 1z9nD1 LEU 164 HB3 -0.66 0.04 0.12 -0.04 1.64 1.09 1z9nD1 LEU 164 HG -0.28 -0.06 -0.12 -0.04 1.64 1.13 1z9nD1 LEU 164 HD13 -0.29 0.02 -0.07 -0.04 0.93 0.56 1z9nD1 LEU 164 HD23 -0.65 -0.00 0.00 -0.04 0.89 0.20 1z9nD1 GLY 165 H -0.18 0.48 -0.10 -0.55 8.43 8.09 1z9nD1 GLY 165 HA2 -0.05 -0.06 0.34 -0.51 4.01 3.72 1z9nD1 GLY 165 HA3 -0.12 0.03 0.39 -0.51 4.01 3.80 1z9nD1 GLY 166 H -0.15 0.49 -0.57 -0.55 8.43 7.66 1z9nD1 GLY 166 HA2 -0.07 0.00 0.15 -0.51 4.01 3.58 1z9nD1 GLY 166 HA3 -0.06 0.02 0.42 -0.51 4.01 3.89 1z9nD1 GLY 167 H -0.16 0.24 -0.19 -0.55 8.43 7.77 1z9nD1 GLY 167 HA2 -0.02 0.15 0.21 -0.51 4.01 3.83 1z9nD1 GLY 167 HA3 -0.32 0.03 0.23 -0.51 4.01 3.44 1z9nD1 GLY 168 H -0.06 0.01 -0.19 -0.55 8.43 7.64 1z9nD1 GLY 168 HA2 0.03 -0.03 0.22 -0.51 4.01 3.72 1z9nD1 GLY 168 HA3 0.05 0.11 0.39 -0.51 4.01 4.04 1z9nD1 PRO 169 HA 0.07 0.03 0.30 -0.51 4.44 4.34 1z9nD1 PRO 169 HB2 0.05 0.01 -0.05 -0.04 2.28 2.24 1z9nD1 PRO 169 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 1z9nD1 PRO 169 HG2 0.04 0.05 0.08 -0.04 2.03 2.15 1z9nD1 PRO 169 HG3 0.03 0.02 0.09 -0.04 2.03 2.13 1z9nD1 PRO 169 HD2 0.07 0.16 0.24 -0.04 3.68 4.11 1z9nD1 PRO 169 HD3 0.05 0.06 0.21 -0.04 3.65 3.93 1z9nD1 ARG 170 H -0.00 0.16 0.13 -0.55 8.46 8.19 1z9nD1 ARG 170 HA -0.26 0.13 0.61 -0.75 4.34 4.07 1z9nD1 ARG 170 HB2 -0.09 0.06 -0.03 -0.04 1.90 1.79 1z9nD1 ARG 170 HB3 -0.22 0.02 -0.08 -0.04 1.80 1.49 1z9nD1 ARG 170 HG2 -0.31 0.04 -0.16 -0.04 1.67 1.20 1z9nD1 ARG 170 HG3 0.01 -0.08 -0.08 -0.04 1.67 1.48 1z9nD1 ARG 170 HD2 -0.04 0.06 -0.14 -0.04 3.22 3.06 1z9nD1 ARG 170 HD3 -0.17 0.05 -0.13 -0.04 3.22 2.93 1z9nD1 MET 171 H -0.13 0.61 0.48 -0.55 8.47 8.88 1z9nD1 MET 171 HA -0.06 0.09 0.58 -0.75 4.52 4.38 1z9nD1 MET 171 HB2 -0.03 -0.05 -0.16 -0.04 2.15 1.87 1z9nD1 MET 171 HB3 -0.11 0.17 -0.18 -0.04 2.03 1.86 1z9nD1 MET 171 HG2 -0.12 -0.03 -0.25 -0.04 2.63 2.18 1z9nD1 MET 171 HG3 -0.06 -0.05 0.03 -0.04 2.56 2.43 1z9nD1 MET 171 HE3 -0.57 0.05 -0.17 -0.04 2.10 1.36 1z9nD1 ALA 172 H -0.13 0.51 0.33 -0.55 8.40 8.56 1z9nD1 ALA 172 HA -0.09 0.22 0.87 -0.75 4.34 4.59 1z9nD1 ALA 172 HB3 -0.11 -0.01 -0.13 -0.04 1.41 1.12 1z9nD1 CYS 173 H -0.06 0.56 0.34 -0.55 8.50 8.79 1z9nD1 CYS 173 HA -0.05 0.39 0.93 -0.75 4.58 5.10 1z9nD1 CYS 173 HB2 -0.11 0.02 -0.32 -0.04 2.97 2.52 1z9nD1 CYS 173 HB3 -0.07 -0.06 -0.01 -0.04 2.97 2.79 1z9nD1 GLY 174 H -0.01 0.57 0.34 -0.55 8.43 8.78 1z9nD1 GLY 174 HA2 -0.01 0.03 0.36 -0.51 4.01 3.88 1z9nD1 GLY 174 HA3 0.00 0.24 0.42 -0.51 4.01 4.17 1z9nD1 VAL 175 H -0.01 0.18 0.14 -0.55 8.24 8.00 1z9nD1 VAL 175 HA -0.02 0.19 0.85 -0.75 4.13 4.39 1z9nD1 VAL 175 HB -0.02 -0.04 0.07 -0.04 2.12 2.09 1z9nD1 VAL 175 HG13 -0.04 0.02 -0.17 -0.04 0.97 0.74 1z9nD1 VAL 175 HG23 -0.02 -0.00 -0.29 -0.04 0.95 0.59 1z9nD1 ILE 176 H -0.03 0.77 0.29 -0.55 8.25 8.74 1z9nD1 ILE 176 HA -0.01 0.06 0.56 -0.75 4.18 4.03 1z9nD1 ILE 176 HB -0.05 0.05 0.12 -0.04 1.89 1.98 1z9nD1 ILE 176 HG12 0.04 -0.03 -0.20 -0.04 1.49 1.26 1z9nD1 ILE 176 HG13 0.01 -0.02 -0.22 -0.04 1.21 0.94 1z9nD1 ILE 176 HG23 -0.02 -0.04 -0.29 -0.04 0.93 0.54 1z9nD1 ILE 176 HD13 0.03 0.00 -0.25 -0.04 0.88 0.61 1z9nD1 LYS 177 H -0.03 0.21 0.04 -0.55 8.42 8.08 1z9nD1 LYS 177 HA -0.06 0.18 0.35 -0.75 4.32 4.04 1z9nD1 LYS 177 HB2 -0.03 0.06 0.07 -0.04 1.87 1.94 1z9nD1 LYS 177 HB3 -0.03 0.00 0.05 -0.04 1.79 1.77 1z9nD1 LYS 177 HG2 -0.04 0.02 -0.13 -0.04 1.46 1.27 1z9nD1 LYS 177 HG3 -0.03 0.07 -0.23 -0.04 1.46 1.23 1z9nD1 LYS 177 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1z9nD1 LYS 177 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.60 1z9nD1 LYS 177 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1z9nD1 LYS 177 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91