============================================================================= 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. TRP 4 1.040 93.783 52.879 -11.292 -99.200 -91.000 TRP6 4 1.020 95.750 51.834 -12.101 -99.200 -91.000 PHE 12 1.000 88.607 39.907 -12.866 -99.200 -91.000 PHE 15 1.000 101.160 36.352 -8.844 -99.200 -91.000 TYR 17 0.840 95.964 46.304 -9.284 -99.200 -91.000 TYR 32 0.840 106.446 29.622 -4.176 -99.200 -91.000 TRP 38 1.040 102.235 25.017 0.080 -99.200 -91.000 TRP6 38 1.020 103.166 27.000 -0.838 -99.200 -91.000 PHE 44 1.000 83.900 24.829 -13.125 -99.200 -91.000 HIS 47 0.900 77.669 35.230 -14.262 -99.200 -91.000 PHE 53 1.000 82.492 35.478 1.464 -99.200 -91.000 TYR 54 0.840 82.326 28.513 0.062 -99.200 -91.000 TRP 55 1.040 84.764 31.833 -8.266 -99.200 -91.000 TRP6 55 1.020 86.515 32.318 -9.810 -99.200 -91.000 TRP 58 1.040 88.925 20.233 -13.540 -99.200 -91.000 TRP6 58 1.020 87.325 20.036 -15.280 -99.200 -91.000 PHE 63 1.000 92.974 16.066 -1.284 -99.200 -91.000 PHE 82 1.000 82.537 23.767 -16.952 -99.200 -91.000 TYR 86 0.840 85.566 35.868 -14.745 -99.200 -91.000 PHE 92 1.000 92.471 24.360 -1.337 -99.200 -91.000 PHE 103 1.000 98.460 31.569 -10.856 -99.200 -91.000 PHE 114 1.000 90.060 41.822 -19.025 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uzhJ1 MET 1 HA 0.03 -0.08 0.21 -0.75 4.52 3.92 1uzhJ1 MET 1 HB2 0.02 -0.02 0.06 -0.04 2.15 2.17 1uzhJ1 MET 1 HB3 0.03 0.01 -0.14 -0.04 2.03 1.89 1uzhJ1 MET 1 HG2 0.02 -0.00 0.02 -0.04 2.63 2.63 1uzhJ1 MET 1 HG3 0.02 -0.02 0.02 -0.04 2.56 2.54 1uzhJ1 MET 1 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 1uzhJ1 MET 2 H 0.06 0.11 0.09 -0.55 8.47 8.18 1uzhJ1 MET 2 HA 0.05 0.16 0.84 -0.75 4.52 4.81 1uzhJ1 MET 2 HB2 0.10 -0.00 -0.01 -0.04 2.15 2.20 1uzhJ1 MET 2 HB3 0.08 -0.07 -0.10 -0.04 2.03 1.89 1uzhJ1 MET 2 HG2 0.04 0.00 -0.12 -0.04 2.63 2.51 1uzhJ1 MET 2 HG3 0.05 -0.01 -0.09 -0.04 2.56 2.47 1uzhJ1 MET 2 HE3 0.03 -0.00 -0.15 -0.04 2.10 1.93 1uzhJ1 VAL 3 H 0.05 -0.03 0.15 -0.55 8.24 7.87 1uzhJ1 VAL 3 HA 0.12 0.18 0.80 -0.75 4.13 4.47 1uzhJ1 VAL 3 HB 0.04 -0.10 0.12 -0.04 2.12 2.14 1uzhJ1 VAL 3 HG13 0.07 0.04 -0.13 -0.04 0.97 0.90 1uzhJ1 VAL 3 HG23 0.04 0.03 -0.09 -0.04 0.95 0.90 1uzhJ1 TRP 4 H 0.30 0.15 0.14 -0.55 7.97 8.01 1uzhJ1 TRP 4 HA 0.02 0.17 0.63 -0.75 4.62 4.69 1uzhJ1 TRP 4 HB2 0.03 -0.05 0.10 -0.04 3.23 3.28 1uzhJ1 TRP 4 HB3 0.03 -0.05 0.11 -0.04 3.23 3.28 1uzhJ1 TRP 4 HD1 0.04 -0.05 -0.18 -0.04 7.22 6.99 1uzhJ1 TRP 4 HE1 0.07 -0.01 -0.02 -0.04 10.20 10.20 1uzhJ1 TRP 4 HE3 0.04 -0.08 -0.12 -0.04 7.59 7.40 1uzhJ1 TRP 4 HZ2 0.04 0.00 -0.01 -0.04 7.44 7.43 1uzhJ1 TRP 4 HZ3 0.06 -0.03 -0.08 -0.04 7.13 7.04 1uzhJ1 TRP 4 HH2 0.11 0.01 -0.01 -0.04 7.19 7.26 1uzhJ1 THR 5 H -0.51 0.74 0.35 -0.55 8.28 8.31 1uzhJ1 THR 5 HA -0.05 0.06 0.38 -0.75 4.39 4.03 1uzhJ1 THR 5 HB -0.15 -0.02 -0.01 -0.04 4.32 4.10 1uzhJ1 THR 5 HG23 -0.29 0.08 0.02 -0.04 1.22 0.99 1uzhJ1 PRO 6 HA 0.05 0.15 0.64 -0.51 4.44 4.77 1uzhJ1 PRO 6 HB2 0.03 -0.03 0.04 -0.04 2.28 2.27 1uzhJ1 PRO 6 HB3 0.06 0.03 0.11 -0.04 2.02 2.17 1uzhJ1 PRO 6 HG2 0.00 -0.01 0.01 -0.04 2.03 2.00 1uzhJ1 PRO 6 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 1uzhJ1 PRO 6 HD2 -0.01 0.04 0.22 -0.04 3.68 3.88 1uzhJ1 PRO 6 HD3 0.04 0.27 0.22 -0.04 3.65 4.13 1uzhJ1 VAL 7 H -0.05 0.11 -0.25 -0.55 8.24 7.49 1uzhJ1 VAL 7 HA -0.02 0.04 0.46 -0.75 4.13 3.86 1uzhJ1 VAL 7 HB -0.05 0.05 0.05 -0.04 2.12 2.13 1uzhJ1 VAL 7 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.80 1uzhJ1 VAL 7 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 1uzhJ1 ASN 8 H -0.01 0.10 0.16 -0.55 8.53 8.23 1uzhJ1 ASN 8 HA 0.01 -0.01 0.36 -0.75 4.76 4.37 1uzhJ1 ASN 8 HB2 -0.05 0.05 -0.21 -0.04 2.88 2.64 1uzhJ1 ASN 8 HB3 -0.04 0.10 0.07 -0.04 2.79 2.88 1uzhJ1 ASN 8 HD21 -0.02 -0.05 -0.00 -0.04 7.03 6.92 1uzhJ1 ASN 8 HD22 -0.04 0.01 -0.07 -0.04 7.74 7.60 1uzhJ1 ASN 9 H 0.00 0.04 -0.24 -0.55 8.53 7.79 1uzhJ1 ASN 9 HA -0.02 0.08 0.83 -0.75 4.76 4.91 1uzhJ1 ASN 9 HB2 -0.12 0.10 -0.40 -0.04 2.88 2.41 1uzhJ1 ASN 9 HB3 -0.03 -0.06 -0.03 -0.04 2.79 2.64 1uzhJ1 ASN 9 HD21 -1.11 -0.10 0.10 -0.04 7.03 5.87 1uzhJ1 ASN 9 HD22 -0.58 0.39 0.11 -0.04 7.74 7.62 1uzhJ1 LYS 10 H 0.09 0.58 0.12 -0.55 8.42 8.65 1uzhJ1 LYS 10 HA -0.08 -0.01 0.43 -0.75 4.32 3.90 1uzhJ1 LYS 10 HB2 0.10 -0.02 -0.04 -0.04 1.87 1.87 1uzhJ1 LYS 10 HB3 -0.32 0.02 0.08 -0.04 1.79 1.53 1uzhJ1 LYS 10 HG2 0.04 -0.06 0.13 -0.04 1.46 1.53 1uzhJ1 LYS 10 HG3 0.10 -0.05 0.08 -0.04 1.46 1.54 1uzhJ1 LYS 10 HD2 -0.04 0.01 0.07 -0.04 1.69 1.69 1uzhJ1 LYS 10 HD3 -0.05 -0.00 0.06 -0.04 1.68 1.65 1uzhJ1 LYS 10 HE2 0.04 -0.02 0.07 -0.04 2.99 3.03 1uzhJ1 LYS 10 HE3 0.00 -0.02 0.05 -0.04 2.99 2.98 1uzhJ1 MET 11 H -0.31 0.12 0.24 -0.55 8.47 7.97 1uzhJ1 MET 11 HA -0.11 0.25 0.81 -0.75 4.52 4.72 1uzhJ1 MET 11 HB2 0.01 -0.05 0.04 -0.04 2.15 2.11 1uzhJ1 MET 11 HB3 0.06 -0.13 0.07 -0.04 2.03 1.99 1uzhJ1 MET 11 HG2 -0.04 0.19 -0.21 -0.04 2.63 2.53 1uzhJ1 MET 11 HG3 -0.05 -0.05 -0.05 -0.04 2.56 2.37 1uzhJ1 MET 11 HE3 -0.28 -0.00 -0.04 -0.04 2.10 1.73 1uzhJ1 PHE 12 H 0.12 0.19 0.04 -0.55 8.34 8.14 1uzhJ1 PHE 12 HA 0.01 0.19 0.81 -0.75 4.62 4.88 1uzhJ1 PHE 12 HB2 0.04 0.03 0.01 -0.04 3.15 3.18 1uzhJ1 PHE 12 HB3 0.06 -0.02 0.07 -0.04 3.06 3.13 1uzhJ1 PHE 12 HD2 -0.03 0.00 -0.15 -0.04 7.28 7.06 1uzhJ1 PHE 12 HE2 -0.06 0.04 -0.15 -0.04 7.38 7.16 1uzhJ1 PHE 12 HZ 0.23 -0.05 -0.14 -0.04 7.32 7.32 1uzhJ1 GLU 13 H 0.05 0.10 -0.07 -0.55 8.60 8.13 1uzhJ1 GLU 13 HA 0.02 0.03 0.26 -0.75 4.29 3.85 1uzhJ1 GLU 13 HB2 -0.03 0.18 -0.17 -0.04 2.09 2.03 1uzhJ1 GLU 13 HB3 -0.06 -0.09 0.19 -0.04 1.99 1.99 1uzhJ1 GLU 13 HG2 -0.05 -0.02 -0.12 -0.04 2.34 2.11 1uzhJ1 GLU 13 HG3 -0.09 0.06 -0.07 -0.04 2.34 2.20 1uzhJ1 THR 14 H -0.07 0.18 0.20 -0.55 8.28 8.04 1uzhJ1 THR 14 HA -0.14 -0.09 0.19 -0.75 4.39 3.60 1uzhJ1 THR 14 HB -0.28 0.31 0.31 -0.04 4.32 4.62 1uzhJ1 THR 14 HG23 -1.02 -0.01 -0.01 -0.04 1.22 0.13 1uzhJ1 PHE 15 H 0.02 0.08 0.17 -0.55 8.34 8.06 1uzhJ1 PHE 15 HA 0.04 -0.03 0.37 -0.75 4.62 4.25 1uzhJ1 PHE 15 HB2 0.00 0.27 0.30 -0.04 3.15 3.68 1uzhJ1 PHE 15 HB3 -0.04 0.00 0.17 -0.04 3.06 3.14 1uzhJ1 PHE 15 HD2 -0.23 0.02 -0.01 -0.04 7.28 7.01 1uzhJ1 PHE 15 HE2 -0.18 -0.01 -0.04 -0.04 7.38 7.11 1uzhJ1 PHE 15 HZ -0.09 0.01 -0.03 -0.04 7.32 7.17 1uzhJ1 SER 16 H 0.21 0.55 -0.16 -0.55 8.46 8.52 1uzhJ1 SER 16 HA 0.15 0.18 0.40 -0.75 4.49 4.46 1uzhJ1 SER 16 HB2 0.09 0.06 0.13 -0.04 3.95 4.19 1uzhJ1 SER 16 HB3 0.21 0.05 0.01 -0.04 3.93 4.16 1uzhJ1 TYR 17 H 0.39 -0.06 -0.38 -0.55 8.29 7.68 1uzhJ1 TYR 17 HA 0.16 0.24 0.74 -0.75 4.56 4.95 1uzhJ1 TYR 17 HB2 0.08 -0.09 0.00 -0.04 3.06 3.01 1uzhJ1 TYR 17 HB3 0.11 0.02 0.09 -0.04 2.98 3.15 1uzhJ1 TYR 17 HD2 0.11 -0.06 -0.06 -0.04 7.15 7.10 1uzhJ1 TYR 17 HE2 0.06 -0.03 -0.04 -0.04 6.85 6.80 1uzhJ1 LEU 18 H 0.19 0.31 -0.33 -0.55 8.37 7.99 1uzhJ1 LEU 18 HA 0.10 0.10 0.74 -0.75 4.35 4.54 1uzhJ1 LEU 18 HB2 0.07 0.19 0.08 -0.04 1.64 1.94 1uzhJ1 LEU 18 HB3 0.00 0.02 0.12 -0.04 1.64 1.74 1uzhJ1 LEU 18 HG 0.20 -0.18 -0.05 -0.04 1.64 1.56 1uzhJ1 LEU 18 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 1uzhJ1 LEU 18 HD23 0.08 0.02 -0.07 -0.04 0.89 0.87 1uzhJ1 PRO 19 HA 0.04 0.05 0.54 -0.51 4.44 4.55 1uzhJ1 PRO 19 HB2 -0.01 0.05 -0.04 -0.04 2.28 2.25 1uzhJ1 PRO 19 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 1uzhJ1 PRO 19 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.05 1uzhJ1 PRO 19 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 1uzhJ1 PRO 19 HD2 0.00 0.04 0.19 -0.04 3.68 3.88 1uzhJ1 PRO 19 HD3 0.04 0.14 0.19 -0.04 3.65 3.98 1uzhJ1 PRO 20 HA 0.02 0.08 0.38 -0.51 4.44 4.41 1uzhJ1 PRO 20 HB2 0.01 -0.03 -0.05 -0.04 2.28 2.17 1uzhJ1 PRO 20 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 1uzhJ1 PRO 20 HG2 0.04 -0.01 0.08 -0.04 2.03 2.10 1uzhJ1 PRO 20 HG3 0.05 0.10 0.09 -0.04 2.03 2.23 1uzhJ1 PRO 20 HD2 0.02 0.03 0.20 -0.04 3.68 3.89 1uzhJ1 PRO 20 HD3 0.04 0.12 0.25 -0.04 3.65 4.02 1uzhJ1 LEU 21 H 0.00 0.14 0.13 -0.55 8.37 8.10 1uzhJ1 LEU 21 HA -0.08 0.04 0.44 -0.75 4.35 3.99 1uzhJ1 LEU 21 HB2 -0.00 0.04 0.12 -0.04 1.64 1.75 1uzhJ1 LEU 21 HB3 -0.11 -0.09 -0.02 -0.04 1.64 1.39 1uzhJ1 LEU 21 HG -0.06 0.07 0.06 -0.04 1.64 1.67 1uzhJ1 LEU 21 HD13 -0.34 0.01 -0.04 -0.04 0.93 0.52 1uzhJ1 LEU 21 HD23 -0.35 0.01 -0.04 -0.04 0.89 0.47 1uzhJ1 THR 22 H -0.05 0.09 0.20 -0.55 8.28 7.98 1uzhJ1 THR 22 HA -0.01 0.22 0.59 -0.75 4.39 4.43 1uzhJ1 THR 22 HB -0.02 -0.05 0.19 -0.04 4.32 4.41 1uzhJ1 THR 22 HG23 -0.02 0.07 0.07 -0.04 1.22 1.30 1uzhJ1 ASP 23 H -0.00 0.22 0.17 -0.55 8.40 8.24 1uzhJ1 ASP 23 HA 0.01 0.16 0.47 -0.75 4.63 4.52 1uzhJ1 ASP 23 HB2 0.00 -0.04 0.15 -0.04 2.71 2.78 1uzhJ1 ASP 23 HB3 0.01 0.03 0.02 -0.04 2.70 2.72 1uzhJ1 GLU 24 H -0.01 0.10 -0.13 -0.55 8.60 8.01 1uzhJ1 GLU 24 HA -0.00 0.10 0.40 -0.75 4.29 4.03 1uzhJ1 GLU 24 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 1uzhJ1 GLU 24 HB3 -0.02 -0.00 0.02 -0.04 1.99 1.94 1uzhJ1 GLU 24 HG2 -0.02 0.01 -0.09 -0.04 2.34 2.20 1uzhJ1 GLU 24 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 1uzhJ1 GLN 25 H -0.04 0.04 -0.31 -0.55 8.47 7.62 1uzhJ1 GLN 25 HA -0.08 0.08 0.51 -0.75 4.36 4.11 1uzhJ1 GLN 25 HB2 -0.09 -0.02 0.17 -0.04 2.15 2.16 1uzhJ1 GLN 25 HB3 -0.19 0.08 0.02 -0.04 2.02 1.89 1uzhJ1 GLN 25 HG2 -0.12 0.05 0.03 -0.04 2.40 2.32 1uzhJ1 GLN 25 HG3 -0.07 -0.09 0.01 -0.04 2.39 2.20 1uzhJ1 GLN 25 HE21 -0.08 0.08 0.01 -0.04 6.97 6.94 1uzhJ1 GLN 25 HE22 -0.09 -0.01 0.01 -0.04 7.69 7.56 1uzhJ1 ILE 26 H -0.02 0.62 -0.13 -0.55 8.25 8.17 1uzhJ1 ILE 26 HA 0.05 0.05 0.47 -0.75 4.18 4.00 1uzhJ1 ILE 26 HB 0.06 0.07 0.13 -0.04 1.89 2.11 1uzhJ1 ILE 26 HG12 0.26 0.01 0.01 -0.04 1.49 1.72 1uzhJ1 ILE 26 HG13 0.03 -0.01 -0.06 -0.04 1.21 1.13 1uzhJ1 ILE 26 HG23 0.20 -0.01 -0.09 -0.04 0.93 0.98 1uzhJ1 ILE 26 HD13 0.08 0.00 -0.07 -0.04 0.88 0.85 1uzhJ1 ALA 27 H 0.03 0.58 -0.14 -0.55 8.40 8.32 1uzhJ1 ALA 27 HA 0.06 -0.01 0.41 -0.75 4.34 4.04 1uzhJ1 ALA 27 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1uzhJ1 ALA 28 H 0.00 0.48 -0.25 -0.55 8.40 8.08 1uzhJ1 ALA 28 HA 0.03 0.01 0.53 -0.75 4.34 4.16 1uzhJ1 ALA 28 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 1uzhJ1 GLN 29 H 0.02 0.49 -0.15 -0.55 8.47 8.29 1uzhJ1 GLN 29 HA 0.15 0.02 0.44 -0.75 4.36 4.22 1uzhJ1 GLN 29 HB2 0.25 0.16 0.15 -0.04 2.15 2.67 1uzhJ1 GLN 29 HB3 0.40 -0.06 -0.02 -0.04 2.02 2.31 1uzhJ1 GLN 29 HG2 -0.23 0.24 0.08 -0.04 2.40 2.44 1uzhJ1 GLN 29 HG3 -0.67 -0.01 -0.01 -0.04 2.39 1.65 1uzhJ1 GLN 29 HE21 0.15 -0.00 -0.02 -0.04 6.97 7.06 1uzhJ1 GLN 29 HE22 0.31 -0.02 -0.00 -0.04 7.69 7.93 1uzhJ1 VAL 30 H 0.16 0.53 -0.16 -0.55 8.24 8.22 1uzhJ1 VAL 30 HA 0.16 0.02 0.45 -0.75 4.13 4.01 1uzhJ1 VAL 30 HB 0.09 0.13 0.15 -0.04 2.12 2.45 1uzhJ1 VAL 30 HG13 0.07 -0.00 -0.03 -0.04 0.97 0.96 1uzhJ1 VAL 30 HG23 0.12 0.05 -0.03 -0.04 0.95 1.06 1uzhJ1 ASP 31 H 0.09 0.53 -0.15 -0.55 8.40 8.33 1uzhJ1 ASP 31 HA 0.05 -0.03 0.45 -0.75 4.63 4.34 1uzhJ1 ASP 31 HB2 0.07 0.19 0.17 -0.04 2.71 3.10 1uzhJ1 ASP 31 HB3 0.05 -0.04 0.02 -0.04 2.70 2.69 1uzhJ1 TYR 32 H 0.22 0.41 -0.33 -0.55 8.29 8.04 1uzhJ1 TYR 32 HA -0.02 0.01 0.41 -0.75 4.56 4.20 1uzhJ1 TYR 32 HB2 0.08 0.04 0.13 -0.04 3.06 3.27 1uzhJ1 TYR 32 HB3 0.17 0.17 0.13 -0.04 2.98 3.41 1uzhJ1 TYR 32 HD2 0.19 -0.00 -0.04 -0.04 7.15 7.26 1uzhJ1 TYR 32 HE2 0.25 0.00 -0.04 -0.04 6.85 7.03 1uzhJ1 ILE 33 H 0.22 0.47 -0.14 -0.55 8.25 8.25 1uzhJ1 ILE 33 HA 0.24 -0.02 0.34 -0.75 4.18 3.98 1uzhJ1 ILE 33 HB 0.14 0.14 0.14 -0.04 1.89 2.26 1uzhJ1 ILE 33 HG12 0.34 -0.08 -0.13 -0.04 1.49 1.58 1uzhJ1 ILE 33 HG13 0.34 0.15 -0.01 -0.04 1.21 1.65 1uzhJ1 ILE 33 HG23 0.17 -0.02 -0.28 -0.04 0.93 0.76 1uzhJ1 ILE 33 HD13 0.14 -0.03 -0.15 -0.04 0.88 0.80 1uzhJ1 VAL 34 H 0.01 0.49 -0.16 -0.55 8.24 8.04 1uzhJ1 VAL 34 HA -0.04 0.09 0.40 -0.75 4.13 3.83 1uzhJ1 VAL 34 HB -0.00 0.05 0.14 -0.04 2.12 2.27 1uzhJ1 VAL 34 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 1uzhJ1 VAL 34 HG23 0.03 -0.00 -0.15 -0.04 0.95 0.79 1uzhJ1 ALA 35 H -0.11 0.74 -0.02 -0.55 8.40 8.46 1uzhJ1 ALA 35 HA -0.12 -0.01 0.41 -0.75 4.34 3.87 1uzhJ1 ALA 35 HB3 -0.12 -0.01 0.10 -0.04 1.41 1.34 1uzhJ1 ASN 36 H -0.58 0.36 -0.47 -0.55 8.53 7.30 1uzhJ1 ASN 36 HA -0.58 0.11 0.72 -0.75 4.76 4.26 1uzhJ1 ASN 36 HB2 -2.19 0.12 0.10 -0.04 2.88 0.87 1uzhJ1 ASN 36 HB3 -2.44 -0.10 0.11 -0.04 2.79 0.32 1uzhJ1 ASN 36 HD21 -1.01 -0.10 -0.03 -0.04 7.03 5.84 1uzhJ1 ASN 36 HD22 -1.40 0.52 0.07 -0.04 7.74 6.89 1uzhJ1 GLY 37 H -0.31 0.42 -0.21 -0.55 8.43 7.79 1uzhJ1 GLY 37 HA2 -0.09 0.05 0.34 -0.51 4.01 3.81 1uzhJ1 GLY 37 HA3 -0.13 -0.02 0.46 -0.51 4.01 3.81 1uzhJ1 TRP 38 H -0.16 0.34 -0.10 -0.55 7.97 7.50 1uzhJ1 TRP 38 HA 0.04 0.07 0.56 -0.75 4.62 4.53 1uzhJ1 TRP 38 HB2 -0.02 -0.02 -0.04 -0.04 3.23 3.11 1uzhJ1 TRP 38 HB3 0.00 -0.07 -0.10 -0.04 3.23 3.02 1uzhJ1 TRP 38 HD1 0.02 -0.03 -0.09 -0.04 7.22 7.07 1uzhJ1 TRP 38 HE1 -0.01 -0.04 -0.02 -0.04 10.20 10.09 1uzhJ1 TRP 38 HE3 -0.06 -0.07 -0.14 -0.04 7.59 7.29 1uzhJ1 TRP 38 HZ2 -0.04 -0.02 -0.02 -0.04 7.44 7.32 1uzhJ1 TRP 38 HZ3 -0.13 -0.03 -0.17 -0.04 7.13 6.76 1uzhJ1 TRP 38 HH2 -0.07 -0.01 -0.05 -0.04 7.19 7.02 1uzhJ1 ILE 39 H 0.28 0.66 0.34 -0.55 8.25 8.97 1uzhJ1 ILE 39 HA 0.12 0.26 0.73 -0.75 4.18 4.54 1uzhJ1 ILE 39 HB 0.29 -0.15 0.18 -0.04 1.89 2.17 1uzhJ1 ILE 39 HG12 0.26 -0.03 -0.03 -0.04 1.49 1.66 1uzhJ1 ILE 39 HG13 0.25 0.06 0.03 -0.04 1.21 1.50 1uzhJ1 ILE 39 HG23 -0.10 0.03 -0.27 -0.04 0.93 0.55 1uzhJ1 ILE 39 HD13 0.34 -0.03 -0.05 -0.04 0.88 1.11 1uzhJ1 PRO 40 HA -0.03 0.24 0.69 -0.51 4.44 4.83 1uzhJ1 PRO 40 HB2 0.02 -0.04 0.01 -0.04 2.28 2.24 1uzhJ1 PRO 40 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 1uzhJ1 PRO 40 HG2 0.04 -0.03 0.09 -0.04 2.03 2.10 1uzhJ1 PRO 40 HG3 0.06 0.06 0.02 -0.04 2.03 2.13 1uzhJ1 PRO 40 HD2 0.03 0.15 0.30 -0.04 3.68 4.11 1uzhJ1 PRO 40 HD3 0.08 0.53 0.39 -0.04 3.65 4.61 1uzhJ1 CYS 41 H -0.11 0.71 0.39 -0.55 8.50 8.95 1uzhJ1 CYS 41 HA 0.04 0.09 0.51 -0.75 4.58 4.48 1uzhJ1 CYS 41 HB2 0.08 0.01 -0.20 -0.04 2.97 2.82 1uzhJ1 CYS 41 HB3 -0.12 -0.06 -0.13 -0.04 2.97 2.61 1uzhJ1 LEU 42 H 0.19 0.28 0.17 -0.55 8.37 8.46 1uzhJ1 LEU 42 HA 0.06 0.32 1.17 -0.75 4.35 5.14 1uzhJ1 LEU 42 HB2 0.30 0.00 0.10 -0.04 1.64 2.01 1uzhJ1 LEU 42 HB3 0.09 0.05 0.02 -0.04 1.64 1.75 1uzhJ1 LEU 42 HG 0.04 -0.08 -0.22 -0.04 1.64 1.33 1uzhJ1 LEU 42 HD13 -0.07 0.00 -0.25 -0.04 0.93 0.57 1uzhJ1 LEU 42 HD23 -0.06 0.04 -0.06 -0.04 0.89 0.78 1uzhJ1 GLU 43 H 0.18 0.61 0.36 -0.55 8.60 9.21 1uzhJ1 GLU 43 HA 0.32 0.23 0.87 -0.75 4.29 4.96 1uzhJ1 GLU 43 HB2 0.24 -0.05 -0.08 -0.04 2.09 2.16 1uzhJ1 GLU 43 HB3 0.33 -0.00 -0.14 -0.04 1.99 2.13 1uzhJ1 GLU 43 HG2 0.19 0.05 -0.25 -0.04 2.34 2.29 1uzhJ1 GLU 43 HG3 0.11 -0.07 -0.53 -0.04 2.34 1.81 1uzhJ1 PHE 44 H -0.03 0.65 0.31 -0.55 8.34 8.72 1uzhJ1 PHE 44 HA 0.03 0.26 0.94 -0.75 4.62 5.10 1uzhJ1 PHE 44 HB2 -0.19 0.12 0.07 -0.04 3.15 3.10 1uzhJ1 PHE 44 HB3 -0.04 -0.04 -0.23 -0.04 3.06 2.71 1uzhJ1 PHE 44 HD2 -0.20 -0.05 -0.24 -0.04 7.28 6.75 1uzhJ1 PHE 44 HE2 -0.44 0.02 -0.22 -0.04 7.38 6.70 1uzhJ1 PHE 44 HZ -0.17 -0.01 -0.09 -0.04 7.32 7.01 1uzhJ1 ALA 45 H -0.35 0.71 0.30 -0.55 8.40 8.51 1uzhJ1 ALA 45 HA -0.47 0.02 0.64 -0.75 4.34 3.78 1uzhJ1 ALA 45 HB3 -1.33 0.01 0.01 -0.04 1.41 0.06 1uzhJ1 GLU 46 H -0.28 0.14 0.18 -0.55 8.60 8.09 1uzhJ1 GLU 46 HA -0.21 0.11 0.58 -0.75 4.29 4.01 1uzhJ1 GLU 46 HB2 -0.35 -0.04 0.19 -0.04 2.09 1.85 1uzhJ1 GLU 46 HB3 -1.01 0.03 -0.02 -0.04 1.99 0.95 1uzhJ1 GLU 46 HG2 -0.14 0.04 0.04 -0.04 2.34 2.24 1uzhJ1 GLU 46 HG3 -0.09 -0.01 0.04 -0.04 2.34 2.24 1uzhJ1 HIS 47 H -0.24 0.11 0.02 -0.55 8.41 7.76 1uzhJ1 HIS 47 HA 0.19 0.23 0.87 -0.75 4.63 5.17 1uzhJ1 HIS 47 HB2 -0.01 -0.02 -0.07 -0.04 3.26 3.12 1uzhJ1 HIS 47 HB3 0.05 0.03 -0.02 -0.04 3.20 3.21 1uzhJ1 HIS 47 HD2 0.08 0.08 -0.09 -0.04 6.97 6.99 1uzhJ1 HIS 47 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 1uzhJ1 SER 48 H 0.01 0.23 0.07 -0.55 8.46 8.23 1uzhJ1 SER 48 HA 0.14 0.19 0.88 -0.75 4.49 4.95 1uzhJ1 SER 48 HB2 -0.53 0.03 -0.11 -0.04 3.95 3.29 1uzhJ1 SER 48 HB3 -0.44 -0.01 0.10 -0.04 3.93 3.53 1uzhJ1 ASN 49 H 0.15 0.27 0.06 -0.55 8.53 8.46 1uzhJ1 ASN 49 HA 0.02 0.26 0.89 -0.75 4.76 5.17 1uzhJ1 ASN 49 HB2 0.04 -0.01 0.04 -0.04 2.88 2.92 1uzhJ1 ASN 49 HB3 0.00 -0.07 0.02 -0.04 2.79 2.70 1uzhJ1 ASN 49 HD21 -0.01 0.02 -0.13 -0.04 7.03 6.87 1uzhJ1 ASN 49 HD22 0.04 0.00 -0.13 -0.04 7.74 7.61 1uzhJ1 PRO 50 HA -0.11 0.13 0.33 -0.51 4.44 4.28 1uzhJ1 PRO 50 HB2 -0.09 0.04 -0.04 -0.04 2.28 2.15 1uzhJ1 PRO 50 HB3 -0.09 0.05 0.09 -0.04 2.02 2.03 1uzhJ1 PRO 50 HG2 -0.05 -0.01 0.09 -0.04 2.03 2.01 1uzhJ1 PRO 50 HG3 -0.05 0.08 0.09 -0.04 2.03 2.10 1uzhJ1 PRO 50 HD2 -0.02 0.08 0.26 -0.04 3.68 3.95 1uzhJ1 PRO 50 HD3 -0.05 0.22 0.15 -0.04 3.65 3.93 1uzhJ1 GLU 51 H -0.08 0.05 -0.29 -0.55 8.60 7.73 1uzhJ1 GLU 51 HA -0.24 0.11 0.43 -0.75 4.29 3.83 1uzhJ1 GLU 51 HB2 -0.04 -0.02 -0.05 -0.04 2.09 1.94 1uzhJ1 GLU 51 HB3 -0.04 0.01 0.04 -0.04 1.99 1.95 1uzhJ1 GLU 51 HG2 -0.02 0.01 0.00 -0.04 2.34 2.29 1uzhJ1 GLU 51 HG3 -0.06 0.03 -0.02 -0.04 2.34 2.25 1uzhJ1 GLU 52 H -0.10 0.46 -0.40 -0.55 8.60 8.02 1uzhJ1 GLU 52 HA 0.00 0.03 0.67 -0.75 4.29 4.24 1uzhJ1 GLU 52 HB2 0.08 -0.04 0.12 -0.04 2.09 2.21 1uzhJ1 GLU 52 HB3 0.18 0.10 -0.03 -0.04 1.99 2.19 1uzhJ1 GLU 52 HG2 0.07 -0.01 -0.09 -0.04 2.34 2.26 1uzhJ1 GLU 52 HG3 0.08 -0.05 -0.04 -0.04 2.34 2.29 1uzhJ1 PHE 53 H 0.14 0.12 0.16 -0.55 8.34 8.21 1uzhJ1 PHE 53 HA -0.17 0.12 0.31 -0.75 4.62 4.12 1uzhJ1 PHE 53 HB2 -0.34 -0.06 0.15 -0.04 3.15 2.85 1uzhJ1 PHE 53 HB3 -0.55 -0.01 -0.00 -0.04 3.06 2.46 1uzhJ1 PHE 53 HD2 -0.12 -0.02 0.06 -0.04 7.28 7.16 1uzhJ1 PHE 53 HE2 -0.05 -0.02 0.02 -0.04 7.38 7.29 1uzhJ1 PHE 53 HZ -0.04 -0.03 0.01 -0.04 7.32 7.21 1uzhJ1 TYR 54 H 0.23 0.03 0.01 -0.55 8.29 8.01 1uzhJ1 TYR 54 HA 0.10 0.12 0.64 -0.75 4.56 4.67 1uzhJ1 TYR 54 HB2 0.11 -0.06 0.08 -0.04 3.06 3.15 1uzhJ1 TYR 54 HB3 0.09 0.16 0.01 -0.04 2.98 3.20 1uzhJ1 TYR 54 HD2 0.07 0.01 0.01 -0.04 7.15 7.20 1uzhJ1 TYR 54 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 1uzhJ1 TRP 55 H 0.30 0.11 0.11 -0.55 7.97 7.95 1uzhJ1 TRP 55 HA -0.03 0.17 0.72 -0.75 4.62 4.73 1uzhJ1 TRP 55 HB2 -0.00 -0.05 -0.07 -0.04 3.23 3.07 1uzhJ1 TRP 55 HB3 -0.11 0.10 -0.00 -0.04 3.23 3.18 1uzhJ1 TRP 55 HD1 -0.00 0.20 -0.46 -0.04 7.22 6.92 1uzhJ1 TRP 55 HE1 -0.05 -0.02 -0.05 -0.04 10.20 10.03 1uzhJ1 TRP 55 HE3 0.02 -0.02 -0.55 -0.04 7.59 7.00 1uzhJ1 TRP 55 HZ2 -0.16 -0.05 -0.11 -0.04 7.44 7.08 1uzhJ1 TRP 55 HZ3 0.05 -0.06 -0.39 -0.04 7.13 6.68 1uzhJ1 TRP 55 HH2 -0.03 -0.00 -0.17 -0.04 7.19 6.95 1uzhJ1 THR 56 H -0.24 0.64 0.30 -0.55 8.28 8.44 1uzhJ1 THR 56 HA -0.10 0.09 0.77 -0.75 4.39 4.39 1uzhJ1 THR 56 HB -1.42 0.05 0.14 -0.04 4.32 3.04 1uzhJ1 THR 56 HG23 -0.19 0.04 -0.03 -0.04 1.22 1.00 1uzhJ1 MET 57 H 0.01 0.12 0.17 -0.55 8.47 8.22 1uzhJ1 MET 57 HA 0.19 0.11 0.59 -0.75 4.52 4.66 1uzhJ1 MET 57 HB2 0.09 -0.04 0.08 -0.04 2.15 2.25 1uzhJ1 MET 57 HB3 0.07 -0.01 0.09 -0.04 2.03 2.13 1uzhJ1 MET 57 HG2 0.12 0.13 -0.63 -0.04 2.63 2.21 1uzhJ1 MET 57 HG3 0.16 -0.03 -0.11 -0.04 2.56 2.53 1uzhJ1 MET 57 HE3 0.08 -0.02 -0.02 -0.04 2.10 2.10 1uzhJ1 TRP 58 H 0.45 0.66 0.22 -0.55 7.97 8.76 1uzhJ1 TRP 58 HA 0.32 0.06 0.69 -0.75 4.62 4.93 1uzhJ1 TRP 58 HB2 0.27 -0.00 -0.08 -0.04 3.23 3.39 1uzhJ1 TRP 58 HB3 0.15 -0.03 0.10 -0.04 3.23 3.41 1uzhJ1 TRP 58 HD1 0.06 -0.05 -0.09 -0.04 7.22 7.10 1uzhJ1 TRP 58 HE1 0.03 -0.04 -0.05 -0.04 10.20 10.10 1uzhJ1 TRP 58 HE3 -0.12 0.02 -0.03 -0.04 7.59 7.42 1uzhJ1 TRP 58 HZ2 0.01 -0.04 -0.18 -0.04 7.44 7.18 1uzhJ1 TRP 58 HZ3 0.17 0.02 -0.02 -0.04 7.13 7.25 1uzhJ1 TRP 58 HH2 -0.03 0.02 -0.06 -0.04 7.19 7.08 1uzhJ1 LYS 59 H -0.34 0.15 0.06 -0.55 8.42 7.74 1uzhJ1 LYS 59 HA -0.24 -0.00 0.30 -0.75 4.32 3.62 1uzhJ1 LYS 59 HB2 -0.23 0.18 0.03 -0.04 1.87 1.80 1uzhJ1 LYS 59 HB3 -0.18 -0.03 0.15 -0.04 1.79 1.70 1uzhJ1 LYS 59 HG2 -0.56 0.01 0.02 -0.04 1.46 0.89 1uzhJ1 LYS 59 HG3 -1.61 -0.05 -0.15 -0.04 1.46 -0.39 1uzhJ1 LYS 59 HD2 -0.11 0.01 -0.05 -0.04 1.69 1.50 1uzhJ1 LYS 59 HD3 -0.15 -0.00 -0.01 -0.04 1.68 1.47 1uzhJ1 LYS 59 HE2 -0.27 -0.00 -0.02 -0.04 2.99 2.65 1uzhJ1 LYS 59 HE3 -0.49 0.01 -0.06 -0.04 2.99 2.40 1uzhJ1 LEU 60 H -0.04 0.18 0.24 -0.55 8.37 8.21 1uzhJ1 LEU 60 HA 0.03 0.16 0.77 -0.75 4.35 4.57 1uzhJ1 LEU 60 HB2 0.03 -0.07 0.05 -0.04 1.64 1.62 1uzhJ1 LEU 60 HB3 0.09 0.09 0.11 -0.04 1.64 1.89 1uzhJ1 LEU 60 HG 0.01 -0.06 -0.33 -0.04 1.64 1.22 1uzhJ1 LEU 60 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.95 1uzhJ1 LEU 60 HD23 0.07 0.03 0.09 -0.04 0.89 1.04 1uzhJ1 PRO 61 HA -0.07 0.11 0.64 -0.51 4.44 4.62 1uzhJ1 PRO 61 HB2 -1.39 -0.05 -0.02 -0.04 2.28 0.78 1uzhJ1 PRO 61 HB3 -0.10 0.06 -0.01 -0.04 2.02 1.93 1uzhJ1 PRO 61 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1uzhJ1 PRO 61 HG3 0.13 0.05 0.02 -0.04 2.03 2.19 1uzhJ1 PRO 61 HD2 0.03 0.07 0.21 -0.04 3.68 3.96 1uzhJ1 PRO 61 HD3 0.05 0.16 0.17 -0.04 3.65 3.99 1uzhJ1 MET 62 H -0.12 0.74 0.24 -0.55 8.47 8.79 1uzhJ1 MET 62 HA -0.05 0.12 0.45 -0.75 4.52 4.28 1uzhJ1 MET 62 HB2 0.01 0.02 0.25 -0.04 2.15 2.38 1uzhJ1 MET 62 HB3 0.03 -0.07 0.12 -0.04 2.03 2.06 1uzhJ1 MET 62 HG2 0.05 0.02 -0.02 -0.04 2.63 2.64 1uzhJ1 MET 62 HG3 0.03 0.08 0.05 -0.04 2.56 2.67 1uzhJ1 MET 62 HE3 0.07 -0.00 -0.21 -0.04 2.10 1.92 1uzhJ1 PHE 63 H -0.22 0.45 0.07 -0.55 8.34 8.08 1uzhJ1 PHE 63 HA 0.08 0.00 0.34 -0.75 4.62 4.29 1uzhJ1 PHE 63 HB2 0.04 0.01 0.09 -0.04 3.15 3.24 1uzhJ1 PHE 63 HB3 0.05 -0.01 0.01 -0.04 3.06 3.07 1uzhJ1 PHE 63 HD2 0.05 -0.01 0.02 -0.04 7.28 7.31 1uzhJ1 PHE 63 HE2 0.03 -0.02 0.00 -0.04 7.38 7.35 1uzhJ1 PHE 63 HZ -0.00 -0.01 0.01 -0.04 7.32 7.28 1uzhJ1 GLY 64 H 0.19 0.16 0.17 -0.55 8.43 8.40 1uzhJ1 GLY 64 HA2 0.09 0.03 0.32 -0.51 4.01 3.94 1uzhJ1 GLY 64 HA3 0.10 0.07 0.45 -0.51 4.01 4.12 1uzhJ1 CYS 65 H 0.08 0.45 -0.36 -0.55 8.50 8.12 1uzhJ1 CYS 65 HA 0.05 -0.03 0.48 -0.75 4.58 4.33 1uzhJ1 CYS 65 HB2 0.05 0.01 0.02 -0.04 2.97 3.01 1uzhJ1 CYS 65 HB3 0.05 0.18 0.19 -0.04 2.97 3.35 1uzhJ1 ARG 66 H 0.03 0.13 0.22 -0.55 8.46 8.29 1uzhJ1 ARG 66 HA 0.02 0.26 0.81 -0.75 4.34 4.67 1uzhJ1 ARG 66 HB2 0.02 -0.03 0.11 -0.04 1.90 1.96 1uzhJ1 ARG 66 HB3 0.00 -0.01 0.22 -0.04 1.80 1.97 1uzhJ1 ARG 66 HG2 0.01 0.12 -0.15 -0.04 1.67 1.61 1uzhJ1 ARG 66 HG3 0.03 0.12 -0.13 -0.04 1.67 1.65 1uzhJ1 ARG 66 HD2 -0.00 -0.05 0.04 -0.04 3.22 3.17 1uzhJ1 ARG 66 HD3 -0.01 0.05 0.02 -0.04 3.22 3.24 1uzhJ1 ASP 67 H 0.03 0.14 -0.11 -0.55 8.40 7.91 1uzhJ1 ASP 67 HA 0.02 0.29 0.90 -0.75 4.63 5.09 1uzhJ1 ASP 67 HB2 0.02 0.10 -0.03 -0.04 2.71 2.76 1uzhJ1 ASP 67 HB3 0.03 -0.02 0.18 -0.04 2.70 2.85 1uzhJ1 PRO 68 HA 0.04 0.09 0.35 -0.51 4.44 4.41 1uzhJ1 PRO 68 HB2 0.03 0.03 -0.05 -0.04 2.28 2.26 1uzhJ1 PRO 68 HB3 0.04 0.10 -0.03 -0.04 2.02 2.08 1uzhJ1 PRO 68 HG2 0.02 -0.02 0.09 -0.04 2.03 2.08 1uzhJ1 PRO 68 HG3 0.02 0.12 0.07 -0.04 2.03 2.19 1uzhJ1 PRO 68 HD2 0.02 0.14 0.32 -0.04 3.68 4.12 1uzhJ1 PRO 68 HD3 0.02 0.27 0.06 -0.04 3.65 3.96 1uzhJ1 MET 69 H 0.03 0.15 -0.25 -0.55 8.47 7.85 1uzhJ1 MET 69 HA 0.03 0.09 0.37 -0.75 4.52 4.25 1uzhJ1 MET 69 HB2 0.02 -0.00 0.03 -0.04 2.15 2.16 1uzhJ1 MET 69 HB3 0.02 0.05 -0.00 -0.04 2.03 2.05 1uzhJ1 MET 69 HG2 0.02 0.00 0.03 -0.04 2.63 2.64 1uzhJ1 MET 69 HG3 0.02 0.05 0.01 -0.04 2.56 2.60 1uzhJ1 MET 69 HE3 0.01 0.01 -0.00 -0.04 2.10 2.08 1uzhJ1 GLN 70 H 0.03 0.19 -0.23 -0.55 8.47 7.92 1uzhJ1 GLN 70 HA 0.04 0.06 0.43 -0.75 4.36 4.14 1uzhJ1 GLN 70 HB2 0.04 -0.03 0.16 -0.04 2.15 2.27 1uzhJ1 GLN 70 HB3 0.05 0.06 0.01 -0.04 2.02 2.10 1uzhJ1 GLN 70 HG2 0.05 0.01 0.02 -0.04 2.40 2.44 1uzhJ1 GLN 70 HG3 0.04 -0.01 0.03 -0.04 2.39 2.41 1uzhJ1 GLN 70 HE21 0.04 0.04 0.01 -0.04 6.97 7.02 1uzhJ1 GLN 70 HE22 0.03 -0.04 0.04 -0.04 7.69 7.68 1uzhJ1 VAL 71 H 0.04 0.30 -0.16 -0.55 8.24 7.87 1uzhJ1 VAL 71 HA 0.05 0.05 0.43 -0.75 4.13 3.91 1uzhJ1 VAL 71 HB 0.05 0.11 0.14 -0.04 2.12 2.38 1uzhJ1 VAL 71 HG13 0.04 -0.00 -0.09 -0.04 0.97 0.88 1uzhJ1 VAL 71 HG23 0.05 0.03 -0.01 -0.04 0.95 0.98 1uzhJ1 LEU 72 H 0.04 0.53 -0.11 -0.55 8.37 8.28 1uzhJ1 LEU 72 HA 0.02 0.02 0.34 -0.75 4.35 3.98 1uzhJ1 LEU 72 HB2 0.02 0.07 0.14 -0.04 1.64 1.83 1uzhJ1 LEU 72 HB3 0.02 -0.03 0.03 -0.04 1.64 1.62 1uzhJ1 LEU 72 HG 0.04 0.09 0.06 -0.04 1.64 1.79 1uzhJ1 LEU 72 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 1uzhJ1 LEU 72 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.83 1uzhJ1 ARG 73 H 0.03 0.51 -0.21 -0.55 8.46 8.24 1uzhJ1 ARG 73 HA 0.01 0.01 0.46 -0.75 4.34 4.07 1uzhJ1 ARG 73 HB2 0.04 0.11 0.18 -0.04 1.90 2.18 1uzhJ1 ARG 73 HB3 0.04 -0.04 0.02 -0.04 1.80 1.78 1uzhJ1 ARG 73 HG2 0.02 -0.04 0.03 -0.04 1.67 1.64 1uzhJ1 ARG 73 HG3 0.02 0.13 0.05 -0.04 1.67 1.83 1uzhJ1 ARG 73 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1uzhJ1 ARG 73 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 1uzhJ1 GLU 74 H 0.05 0.48 -0.20 -0.55 8.60 8.39 1uzhJ1 GLU 74 HA 0.13 0.01 0.55 -0.75 4.29 4.23 1uzhJ1 GLU 74 HB2 0.09 0.13 0.16 -0.04 2.09 2.44 1uzhJ1 GLU 74 HB3 0.20 -0.04 -0.02 -0.04 1.99 2.09 1uzhJ1 GLU 74 HG2 0.13 0.11 0.04 -0.04 2.34 2.57 1uzhJ1 GLU 74 HG3 0.19 -0.00 -0.00 -0.04 2.34 2.49 1uzhJ1 ILE 75 H -0.02 0.52 -0.09 -0.55 8.25 8.11 1uzhJ1 ILE 75 HA -0.16 0.01 0.48 -0.75 4.18 3.75 1uzhJ1 ILE 75 HB -0.03 0.16 0.14 -0.04 1.89 2.13 1uzhJ1 ILE 75 HG12 -0.05 -0.03 -0.02 -0.04 1.49 1.34 1uzhJ1 ILE 75 HG13 -0.02 0.11 0.02 -0.04 1.21 1.28 1uzhJ1 ILE 75 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.70 1uzhJ1 ILE 75 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.76 1uzhJ1 VAL 76 H -0.05 0.44 -0.21 -0.55 8.24 7.88 1uzhJ1 VAL 76 HA -0.08 0.03 0.33 -0.75 4.13 3.65 1uzhJ1 VAL 76 HB -0.02 0.12 0.18 -0.04 2.12 2.36 1uzhJ1 VAL 76 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.78 1uzhJ1 VAL 76 HG23 -0.02 0.03 0.03 -0.04 0.95 0.95 1uzhJ1 ALA 77 H -0.06 0.53 -0.09 -0.55 8.40 8.23 1uzhJ1 ALA 77 HA -0.04 0.01 0.39 -0.75 4.34 3.94 1uzhJ1 ALA 77 HB3 0.18 0.00 0.09 -0.04 1.41 1.64 1uzhJ1 CYS 78 H -0.60 0.73 -0.12 -0.55 8.50 7.96 1uzhJ1 CYS 78 HA -2.48 -0.01 0.43 -0.75 4.58 1.77 1uzhJ1 CYS 78 HB2 -1.97 -0.01 0.06 -0.04 2.97 1.01 1uzhJ1 CYS 78 HB3 -0.68 0.08 0.11 -0.04 2.97 2.44 1uzhJ1 THR 79 H -0.33 0.64 -0.11 -0.55 8.28 7.93 1uzhJ1 THR 79 HA -0.18 0.11 0.27 -0.75 4.39 3.83 1uzhJ1 THR 79 HB -0.11 -0.02 -0.02 -0.04 4.32 4.14 1uzhJ1 THR 79 HG23 -0.12 0.02 -0.05 -0.04 1.22 1.02 1uzhJ1 LYS 80 H -0.19 0.51 -0.29 -0.55 8.42 7.89 1uzhJ1 LYS 80 HA -0.10 0.02 0.54 -0.75 4.32 4.02 1uzhJ1 LYS 80 HB2 -0.08 0.04 0.09 -0.04 1.87 1.88 1uzhJ1 LYS 80 HB3 -0.09 0.07 0.12 -0.04 1.79 1.85 1uzhJ1 LYS 80 HG2 -0.07 0.00 -0.14 -0.04 1.46 1.21 1uzhJ1 LYS 80 HG3 -0.06 -0.05 0.03 -0.04 1.46 1.34 1uzhJ1 LYS 80 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 1uzhJ1 LYS 80 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.59 1uzhJ1 LYS 80 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.88 1uzhJ1 LYS 80 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.87 1uzhJ1 ALA 81 H -0.24 0.46 -0.18 -0.55 8.40 7.90 1uzhJ1 ALA 81 HA -0.24 0.01 0.47 -0.75 4.34 3.83 1uzhJ1 ALA 81 HB3 -0.11 -0.01 0.10 -0.04 1.41 1.35 1uzhJ1 PHE 82 H -0.18 0.39 -0.38 -0.55 8.34 7.61 1uzhJ1 PHE 82 HA -0.11 0.12 0.82 -0.75 4.62 4.69 1uzhJ1 PHE 82 HB2 -0.39 0.10 0.05 -0.04 3.15 2.86 1uzhJ1 PHE 82 HB3 -0.16 -0.14 0.04 -0.04 3.06 2.76 1uzhJ1 PHE 82 HD2 -0.30 0.02 -0.07 -0.04 7.28 6.89 1uzhJ1 PHE 82 HE2 0.12 -0.04 -0.05 -0.04 7.38 7.37 1uzhJ1 PHE 82 HZ 0.16 -0.03 -0.04 -0.04 7.32 7.36 1uzhJ1 PRO 83 HA -0.07 0.23 0.40 -0.51 4.44 4.48 1uzhJ1 PRO 83 HB2 -0.05 -0.07 0.05 -0.04 2.28 2.16 1uzhJ1 PRO 83 HB3 -0.07 0.09 0.13 -0.04 2.02 2.13 1uzhJ1 PRO 83 HG2 -0.05 -0.07 0.00 -0.04 2.03 1.87 1uzhJ1 PRO 83 HG3 -0.07 0.04 0.04 -0.04 2.03 1.99 1uzhJ1 PRO 83 HD2 -0.10 0.03 0.04 -0.04 3.68 3.62 1uzhJ1 PRO 83 HD3 -0.15 0.38 -0.38 -0.04 3.65 3.46 1uzhJ1 ASP 84 H -0.01 0.05 -0.40 -0.55 8.40 7.50 1uzhJ1 ASP 84 HA -0.07 0.13 0.88 -0.75 4.63 4.81 1uzhJ1 ASP 84 HB2 -0.01 0.01 -0.00 -0.04 2.71 2.67 1uzhJ1 ASP 84 HB3 -0.05 -0.05 0.16 -0.04 2.70 2.72 1uzhJ1 ALA 85 H -0.03 0.34 -0.29 -0.55 8.40 7.87 1uzhJ1 ALA 85 HA -0.13 0.12 0.63 -0.75 4.34 4.21 1uzhJ1 ALA 85 HB3 0.01 0.01 -0.07 -0.04 1.41 1.31 1uzhJ1 TYR 86 H -0.11 0.50 0.25 -0.55 8.29 8.38 1uzhJ1 TYR 86 HA -0.11 0.28 0.75 -0.75 4.56 4.72 1uzhJ1 TYR 86 HB2 -0.79 -0.05 0.05 -0.04 3.06 2.23 1uzhJ1 TYR 86 HB3 -0.08 -0.02 -0.02 -0.04 2.98 2.81 1uzhJ1 TYR 86 HD2 -0.26 0.08 -0.16 -0.04 7.15 6.77 1uzhJ1 TYR 86 HE2 -0.40 -0.00 0.04 -0.04 6.85 6.45 1uzhJ1 VAL 87 H 0.13 0.59 0.31 -0.55 8.24 8.72 1uzhJ1 VAL 87 HA 0.25 0.26 0.96 -0.75 4.13 4.85 1uzhJ1 VAL 87 HB 0.00 -0.07 0.00 -0.04 2.12 2.01 1uzhJ1 VAL 87 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.73 1uzhJ1 VAL 87 HG23 -0.04 0.03 -0.35 -0.04 0.95 0.55 1uzhJ1 ARG 88 H 0.31 0.75 0.34 -0.55 8.46 9.31 1uzhJ1 ARG 88 HA 0.00 0.10 1.10 -0.75 4.34 4.79 1uzhJ1 ARG 88 HB2 -0.13 0.06 -0.17 -0.04 1.90 1.62 1uzhJ1 ARG 88 HB3 0.07 -0.02 -0.21 -0.04 1.80 1.60 1uzhJ1 ARG 88 HG2 0.20 0.05 -0.08 -0.04 1.67 1.80 1uzhJ1 ARG 88 HG3 -0.07 -0.06 -0.19 -0.04 1.67 1.31 1uzhJ1 ARG 88 HD2 -0.39 -0.00 -0.19 -0.04 3.22 2.60 1uzhJ1 ARG 88 HD3 -0.95 0.02 -0.19 -0.04 3.22 2.06 1uzhJ1 LEU 89 H -0.38 0.50 0.29 -0.55 8.37 8.24 1uzhJ1 LEU 89 HA -0.15 0.20 1.01 -0.75 4.35 4.65 1uzhJ1 LEU 89 HB2 -0.24 -0.02 0.08 -0.04 1.64 1.41 1uzhJ1 LEU 89 HB3 -0.86 0.01 0.15 -0.04 1.64 0.89 1uzhJ1 LEU 89 HG -0.20 0.03 -0.31 -0.04 1.64 1.12 1uzhJ1 LEU 89 HD13 -0.05 0.02 0.03 -0.04 0.93 0.89 1uzhJ1 LEU 89 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.73 1uzhJ1 VAL 90 H -0.18 0.75 0.38 -0.55 8.24 8.64 1uzhJ1 VAL 90 HA -0.24 0.18 0.82 -0.75 4.13 4.13 1uzhJ1 VAL 90 HB -0.39 0.06 0.20 -0.04 2.12 1.95 1uzhJ1 VAL 90 HG13 -0.20 -0.01 -0.23 -0.04 0.97 0.49 1uzhJ1 VAL 90 HG23 -0.48 0.01 -0.21 -0.04 0.95 0.24 1uzhJ1 ALA 91 H -0.36 0.44 0.29 -0.55 8.40 8.22 1uzhJ1 ALA 91 HA -0.25 0.43 0.77 -0.75 4.34 4.54 1uzhJ1 ALA 91 HB3 0.05 -0.01 -0.18 -0.04 1.41 1.22 1uzhJ1 PHE 92 H -0.01 0.65 0.32 -0.55 8.34 8.74 1uzhJ1 PHE 92 HA -0.11 0.16 0.99 -0.75 4.62 4.90 1uzhJ1 PHE 92 HB2 0.04 -0.02 0.04 -0.04 3.15 3.16 1uzhJ1 PHE 92 HB3 0.01 0.03 -0.14 -0.04 3.06 2.92 1uzhJ1 PHE 92 HD2 -0.04 0.00 -0.17 -0.04 7.28 7.03 1uzhJ1 PHE 92 HE2 -0.02 0.01 -0.11 -0.04 7.38 7.22 1uzhJ1 PHE 92 HZ 0.01 0.02 -0.13 -0.04 7.32 7.19 1uzhJ1 ASP 93 H 0.01 0.74 0.31 -0.55 8.40 8.91 1uzhJ1 ASP 93 HA 0.18 0.16 0.82 -0.75 4.63 5.04 1uzhJ1 ASP 93 HB2 -0.41 0.09 0.06 -0.04 2.71 2.41 1uzhJ1 ASP 93 HB3 -0.10 0.09 0.21 -0.04 2.70 2.87 1uzhJ1 ASN 94 H 0.16 0.28 0.10 -0.55 8.53 8.53 1uzhJ1 ASN 94 HA 0.07 0.13 0.62 -0.75 4.76 4.82 1uzhJ1 ASN 94 HB2 0.06 0.05 0.12 -0.04 2.88 3.07 1uzhJ1 ASN 94 HB3 0.14 0.01 0.06 -0.04 2.79 2.96 1uzhJ1 ASN 94 HD21 0.05 0.02 -0.04 -0.04 7.03 7.02 1uzhJ1 ASN 94 HD22 0.04 0.00 -0.02 -0.04 7.74 7.72 1uzhJ1 GLN 95 H 0.09 0.04 -0.16 -0.55 8.47 7.90 1uzhJ1 GLN 95 HA 0.04 0.17 0.57 -0.75 4.36 4.39 1uzhJ1 GLN 95 HB2 0.09 -0.06 0.09 -0.04 2.15 2.22 1uzhJ1 GLN 95 HB3 0.05 0.06 -0.03 -0.04 2.02 2.07 1uzhJ1 GLN 95 HG2 0.09 -0.04 0.03 -0.04 2.40 2.44 1uzhJ1 GLN 95 HG3 0.07 0.05 0.02 -0.04 2.39 2.49 1uzhJ1 GLN 95 HE21 0.03 0.01 0.02 -0.04 6.97 6.98 1uzhJ1 GLN 95 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 1uzhJ1 LYS 96 H 0.04 0.02 -0.07 -0.55 8.42 7.86 1uzhJ1 LYS 96 HA 0.02 0.18 0.68 -0.75 4.32 4.44 1uzhJ1 LYS 96 HB2 0.01 -0.06 0.04 -0.04 1.87 1.81 1uzhJ1 LYS 96 HB3 -0.00 0.05 -0.03 -0.04 1.79 1.77 1uzhJ1 LYS 96 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 1uzhJ1 LYS 96 HG3 0.03 0.01 -0.06 -0.04 1.46 1.39 1uzhJ1 LYS 96 HD2 0.03 0.01 -0.02 -0.04 1.69 1.68 1uzhJ1 LYS 96 HD3 0.05 -0.05 -0.02 -0.04 1.68 1.63 1uzhJ1 LYS 96 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1uzhJ1 LYS 96 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 1uzhJ1 GLN 97 H 0.03 -0.08 -0.62 -0.55 8.47 7.25 1uzhJ1 GLN 97 HA 0.01 0.02 0.35 -0.75 4.36 3.99 1uzhJ1 GLN 97 HB2 -0.00 0.08 -0.07 -0.04 2.15 2.12 1uzhJ1 GLN 97 HB3 -0.01 0.08 0.05 -0.04 2.02 2.10 1uzhJ1 GLN 97 HG2 -0.03 -0.02 0.01 -0.04 2.40 2.32 1uzhJ1 GLN 97 HG3 -0.04 -0.05 -0.01 -0.04 2.39 2.25 1uzhJ1 GLN 97 HE21 -0.04 -0.02 -0.00 -0.04 6.97 6.87 1uzhJ1 GLN 97 HE22 -0.06 -0.02 -0.03 -0.04 7.69 7.54 1uzhJ1 VAL 98 H 0.02 0.40 0.12 -0.55 8.24 8.23 1uzhJ1 VAL 98 HA 0.03 0.08 0.57 -0.75 4.13 4.04 1uzhJ1 VAL 98 HB -0.01 0.22 -0.33 -0.04 2.12 1.95 1uzhJ1 VAL 98 HG13 -0.05 -0.03 -0.25 -0.04 0.97 0.60 1uzhJ1 VAL 98 HG23 -0.02 0.03 0.07 -0.04 0.95 0.99 1uzhJ1 GLN 99 H 0.09 0.16 0.13 -0.55 8.47 8.31 1uzhJ1 GLN 99 HA 0.07 0.09 0.78 -0.75 4.36 4.55 1uzhJ1 GLN 99 HB2 0.21 -0.01 0.10 -0.04 2.15 2.41 1uzhJ1 GLN 99 HB3 -0.01 0.01 0.12 -0.04 2.02 2.09 1uzhJ1 GLN 99 HG2 -0.18 0.03 -0.07 -0.04 2.40 2.14 1uzhJ1 GLN 99 HG3 -0.37 -0.03 0.11 -0.04 2.39 2.06 1uzhJ1 GLN 99 HE21 -0.19 -0.03 -0.07 -0.04 6.97 6.64 1uzhJ1 GLN 99 HE22 -0.18 0.16 -0.13 -0.04 7.69 7.50 1uzhJ1 ILE 100 H -0.30 0.63 0.45 -0.55 8.25 8.47 1uzhJ1 ILE 100 HA -0.29 0.19 0.76 -0.75 4.18 4.08 1uzhJ1 ILE 100 HB -0.59 -0.03 -0.08 -0.04 1.89 1.14 1uzhJ1 ILE 100 HG12 -1.56 0.00 -0.04 -0.04 1.49 -0.15 1uzhJ1 ILE 100 HG13 -0.47 0.03 0.12 -0.04 1.21 0.85 1uzhJ1 ILE 100 HG23 -1.59 0.02 -0.25 -0.04 0.93 -0.93 1uzhJ1 ILE 100 HD13 -0.29 -0.01 -0.03 -0.04 0.88 0.51 1uzhJ1 MET 101 H -0.26 0.23 0.28 -0.55 8.47 8.18 1uzhJ1 MET 101 HA -0.08 0.15 0.48 -0.75 4.52 4.31 1uzhJ1 MET 101 HB2 0.16 0.00 0.10 -0.04 2.15 2.37 1uzhJ1 MET 101 HB3 -0.00 0.06 -0.26 -0.04 2.03 1.80 1uzhJ1 MET 101 HG2 0.10 -0.04 -0.18 -0.04 2.63 2.47 1uzhJ1 MET 101 HG3 -0.02 -0.06 -0.45 -0.04 2.56 1.99 1uzhJ1 MET 101 HE3 0.56 0.02 -0.07 -0.04 2.10 2.57 1uzhJ1 GLY 102 H 0.04 0.20 0.11 -0.55 8.43 8.24 1uzhJ1 GLY 102 HA2 -0.18 0.38 0.65 -0.51 4.01 4.35 1uzhJ1 GLY 102 HA3 -0.15 0.03 0.48 -0.51 4.01 3.86 1uzhJ1 PHE 103 H -0.42 0.60 0.33 -0.55 8.34 8.30 1uzhJ1 PHE 103 HA -0.01 0.11 0.58 -0.75 4.62 4.55 1uzhJ1 PHE 103 HB2 0.18 0.10 0.14 -0.04 3.15 3.54 1uzhJ1 PHE 103 HB3 0.04 0.06 -0.01 -0.04 3.06 3.11 1uzhJ1 PHE 103 HD2 0.13 0.14 -0.26 -0.04 7.28 7.24 1uzhJ1 PHE 103 HE2 0.12 -0.02 -0.09 -0.04 7.38 7.35 1uzhJ1 PHE 103 HZ 0.09 -0.02 -0.03 -0.04 7.32 7.32 1uzhJ1 LEU 104 H 0.22 0.22 0.16 -0.55 8.37 8.42 1uzhJ1 LEU 104 HA 0.11 0.09 0.66 -0.75 4.35 4.46 1uzhJ1 LEU 104 HB2 0.15 0.03 0.15 -0.04 1.64 1.92 1uzhJ1 LEU 104 HB3 0.08 -0.00 -0.08 -0.04 1.64 1.61 1uzhJ1 LEU 104 HG 0.13 0.14 0.02 -0.04 1.64 1.89 1uzhJ1 LEU 104 HD13 0.34 -0.00 -0.10 -0.04 0.93 1.12 1uzhJ1 LEU 104 HD23 -0.16 -0.00 -0.05 -0.04 0.89 0.63 1uzhJ1 VAL 105 H 0.06 0.76 0.52 -0.55 8.24 9.03 1uzhJ1 VAL 105 HA 0.14 0.18 0.90 -0.75 4.13 4.60 1uzhJ1 VAL 105 HB 0.04 -0.03 0.11 -0.04 2.12 2.20 1uzhJ1 VAL 105 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.90 1uzhJ1 VAL 105 HG23 -0.03 -0.00 -0.20 -0.04 0.95 0.68 1uzhJ1 GLN 106 H 0.04 0.30 0.31 -0.55 8.47 8.57 1uzhJ1 GLN 106 HA -0.04 0.07 0.51 -0.75 4.36 4.15 1uzhJ1 GLN 106 HB2 -0.05 0.03 -0.08 -0.04 2.15 2.02 1uzhJ1 GLN 106 HB3 -0.04 -0.08 0.00 -0.04 2.02 1.86 1uzhJ1 GLN 106 HG2 -0.12 0.21 -0.19 -0.04 2.40 2.27 1uzhJ1 GLN 106 HG3 -0.07 -0.07 0.11 -0.04 2.39 2.33 1uzhJ1 GLN 106 HE21 -0.07 0.16 0.08 -0.04 6.97 7.09 1uzhJ1 GLN 106 HE22 -0.09 0.38 -0.18 -0.04 7.69 7.76 1uzhJ1 ARG 107 H -0.12 0.18 0.12 -0.55 8.46 8.09 1uzhJ1 ARG 107 HA -0.54 0.10 0.70 -0.75 4.34 3.85 1uzhJ1 ARG 107 HB2 -0.18 0.06 -0.04 -0.04 1.90 1.70 1uzhJ1 ARG 107 HB3 -0.39 0.01 0.08 -0.04 1.80 1.46 1uzhJ1 ARG 107 HG2 -0.32 0.01 -0.10 -0.04 1.67 1.22 1uzhJ1 ARG 107 HG3 -0.22 -0.11 -0.24 -0.04 1.67 1.06 1uzhJ1 ARG 107 HD2 -0.65 0.03 -0.08 -0.04 3.22 2.47 1uzhJ1 ARG 107 HD3 -0.88 0.00 -0.08 -0.04 3.22 2.22 1uzhJ1 PRO 108 HA -0.18 0.11 0.50 -0.51 4.44 4.37 1uzhJ1 PRO 108 HB2 -0.13 -0.19 0.00 -0.04 2.28 1.92 1uzhJ1 PRO 108 HB3 -0.15 0.10 0.19 -0.04 2.02 2.12 1uzhJ1 PRO 108 HG2 -0.41 -0.03 0.10 -0.04 2.03 1.65 1uzhJ1 PRO 108 HG3 -0.48 0.26 0.10 -0.04 2.03 1.86 1uzhJ1 PRO 108 HD2 -0.95 0.02 0.15 -0.04 3.68 2.86 1uzhJ1 PRO 108 HD3 -1.84 0.10 -0.00 -0.04 3.65 1.87 1uzhJ1 LYS 109 H -0.07 0.17 0.23 -0.55 8.42 8.20 1uzhJ1 LYS 109 HA -0.00 0.19 0.61 -0.75 4.32 4.36 1uzhJ1 LYS 109 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.85 1uzhJ1 LYS 109 HB3 -0.02 0.01 0.10 -0.04 1.79 1.84 1uzhJ1 LYS 109 HG2 -0.05 0.08 0.15 -0.04 1.46 1.61 1uzhJ1 LYS 109 HG3 -0.03 -0.01 0.08 -0.04 1.46 1.46 1uzhJ1 LYS 109 HD2 -0.01 -0.05 0.05 -0.04 1.69 1.63 1uzhJ1 LYS 109 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 1uzhJ1 LYS 109 HE2 -0.04 0.11 0.07 -0.04 2.99 3.09 1uzhJ1 LYS 109 HE3 -0.02 -0.06 0.04 -0.04 2.99 2.90 1uzhJ1 THR 110 H -0.03 0.05 -0.05 -0.55 8.28 7.70 1uzhJ1 THR 110 HA -0.01 0.12 0.40 -0.75 4.39 4.15 1uzhJ1 THR 110 HB 0.01 0.00 0.09 -0.04 4.32 4.37 1uzhJ1 THR 110 HG23 -0.01 -0.00 0.03 -0.04 1.22 1.19 1uzhJ1 ALA 111 H 0.01 0.20 -0.79 -0.55 8.40 7.28 1uzhJ1 ALA 111 HA 0.07 -0.03 0.50 -0.75 4.34 4.13 1uzhJ1 ALA 111 HB3 0.19 0.03 0.03 -0.04 1.41 1.62 1uzhJ1 ARG 112 H 0.02 0.11 0.19 -0.55 8.46 8.23 1uzhJ1 ARG 112 HA -0.25 0.27 0.74 -0.75 4.34 4.34 1uzhJ1 ARG 112 HB2 -0.10 0.01 0.22 -0.04 1.90 1.99 1uzhJ1 ARG 112 HB3 -0.09 0.07 0.01 -0.04 1.80 1.76 1uzhJ1 ARG 112 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.59 1uzhJ1 ARG 112 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.59 1uzhJ1 ARG 112 HD2 -0.02 0.23 -0.04 -0.04 3.22 3.35 1uzhJ1 ARG 112 HD3 -0.01 -0.05 0.03 -0.04 3.22 3.15 1uzhJ1 ASP 113 H 0.10 0.06 -0.01 -0.55 8.40 8.00 1uzhJ1 ASP 113 HA 0.03 0.16 0.71 -0.75 4.63 4.78 1uzhJ1 ASP 113 HB2 0.12 -0.03 0.18 -0.04 2.71 2.94 1uzhJ1 ASP 113 HB3 0.12 -0.02 0.09 -0.04 2.70 2.84 1uzhJ1 PHE 114 H -0.22 0.13 -0.29 -0.55 8.34 7.40 1uzhJ1 PHE 114 HA 0.04 0.07 0.56 -0.75 4.62 4.53 1uzhJ1 PHE 114 HB2 0.14 0.16 0.03 -0.04 3.15 3.45 1uzhJ1 PHE 114 HB3 0.32 -0.08 -0.17 -0.04 3.06 3.08 1uzhJ1 PHE 114 HD2 0.12 0.02 -0.30 -0.04 7.28 7.08 1uzhJ1 PHE 114 HE2 0.01 -0.01 -0.13 -0.04 7.38 7.21 1uzhJ1 PHE 114 HZ -0.01 0.00 -0.07 -0.04 7.32 7.21 1uzhJ1 GLN 115 H 0.14 0.13 0.13 -0.55 8.47 8.32 1uzhJ1 GLN 115 HA -0.11 0.17 0.83 -0.75 4.36 4.50 1uzhJ1 GLN 115 HB2 -0.11 -0.07 0.00 -0.04 2.15 1.93 1uzhJ1 GLN 115 HB3 -0.10 0.01 -0.18 -0.04 2.02 1.71 1uzhJ1 GLN 115 HG2 -0.11 0.24 -0.10 -0.04 2.40 2.40 1uzhJ1 GLN 115 HG3 -0.17 0.07 -0.11 -0.04 2.39 2.14 1uzhJ1 GLN 115 HE21 -0.10 -0.14 -0.05 -0.04 6.97 6.64 1uzhJ1 GLN 115 HE22 -0.09 0.28 -0.14 -0.04 7.69 7.69 1uzhJ1 PRO 116 HA 0.10 0.10 0.62 -0.51 4.44 4.75 1uzhJ1 PRO 116 HB2 0.00 -0.11 -0.01 -0.04 2.28 2.12 1uzhJ1 PRO 116 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 1uzhJ1 PRO 116 HG2 -0.04 -0.03 0.07 -0.04 2.03 1.98 1uzhJ1 PRO 116 HG3 -0.04 0.07 0.07 -0.04 2.03 2.09 1uzhJ1 PRO 116 HD2 -0.09 0.16 0.26 -0.04 3.68 3.97 1uzhJ1 PRO 116 HD3 -0.10 0.19 0.11 -0.04 3.65 3.81 1uzhJ1 ALA 117 H 0.04 0.14 0.13 -0.55 8.40 8.17 1uzhJ1 ALA 117 HA 0.01 0.17 0.26 -0.75 4.34 4.02 1uzhJ1 ALA 117 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 1uzhJ1 ASN 118 H 0.00 0.06 -0.22 -0.55 8.53 7.83 1uzhJ1 ASN 118 HA 0.00 0.15 0.60 -0.75 4.76 4.75 1uzhJ1 ASN 118 HB2 0.00 0.03 0.15 -0.04 2.88 3.02 1uzhJ1 ASN 118 HB3 0.01 -0.03 0.06 -0.04 2.79 2.78 1uzhJ1 ASN 118 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.96 1uzhJ1 ASN 118 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.70 1uzhJ1 LYS 119 H -0.06 0.52 -0.39 -0.55 8.42 7.94 1uzhJ1 LYS 119 HA -0.07 0.22 0.86 -0.75 4.32 4.57 1uzhJ1 LYS 119 HB2 -0.07 0.07 0.06 -0.04 1.87 1.89 1uzhJ1 LYS 119 HB3 -0.09 0.02 0.14 -0.04 1.79 1.81 1uzhJ1 LYS 119 HG2 -0.04 -0.07 -0.24 -0.04 1.46 1.07 1uzhJ1 LYS 119 HG3 -0.05 -0.02 -0.01 -0.04 1.46 1.34 1uzhJ1 LYS 119 HD2 -0.06 -0.00 0.03 -0.04 1.69 1.62 1uzhJ1 LYS 119 HD3 -0.05 0.08 0.05 -0.04 1.68 1.73 1uzhJ1 LYS 119 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 1uzhJ1 LYS 119 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1uzhJ1 ARG 120 H -0.17 0.25 -0.16 -0.55 8.46 7.82 1uzhJ1 ARG 120 HA -0.48 0.13 0.47 -0.75 4.34 3.71 1uzhJ1 ARG 120 HB2 -0.36 0.10 0.10 -0.04 1.90 1.70 1uzhJ1 ARG 120 HB3 -1.60 -0.07 0.05 -0.04 1.80 0.13 1uzhJ1 ARG 120 HG2 -0.39 0.00 -0.01 -0.04 1.67 1.23 1uzhJ1 ARG 120 HG3 -0.19 0.07 -0.15 -0.04 1.67 1.36 1uzhJ1 ARG 120 HD2 0.01 0.04 0.04 -0.04 3.22 3.27 1uzhJ1 ARG 120 HD3 0.01 -0.06 0.00 -0.04 3.22 3.13 1uzhJ1 SER 121 H -0.16 0.19 -0.20 -0.55 8.46 7.73 1uzhJ1 SER 121 HA -0.13 0.29 0.82 -0.75 4.49 4.71 1uzhJ1 SER 121 HB2 0.11 -0.15 -0.26 -0.04 3.95 3.60 1uzhJ1 SER 121 HB3 0.23 0.01 -0.26 -0.04 3.93 3.87 1uzhJ1 VAL 122 H 0.00 0.41 0.16 -0.55 8.24 8.26 1uzhJ1 VAL 122 HA -0.02 0.27 0.77 -0.75 4.13 4.40 1uzhJ1 VAL 122 HB -0.02 -0.01 0.05 -0.04 2.12 2.11 1uzhJ1 VAL 122 HG13 -0.06 0.02 -0.22 -0.04 0.97 0.68 1uzhJ1 VAL 122 HG23 -0.01 0.03 0.03 -0.04 0.95 0.97