============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 15 1.040 7.286 -1.563 -5.971 -99.200 -91.000 TRP6 15 1.020 5.511 -2.349 -4.631 -99.200 -91.000 TYR 23 0.840 -5.687 1.401 -10.174 -99.200 -91.000 HIS 29 0.900 3.528 15.410 -4.512 -99.200 -91.000 PHE 31 1.000 5.977 7.349 0.962 -99.200 -91.000 TRP 35 1.040 0.250 6.202 1.342 -99.200 -91.000 TRP6 35 1.020 0.615 4.177 0.189 -99.200 -91.000 PHE 41 1.000 -2.343 1.848 2.851 -99.200 -91.000 HIS 46 0.900 -8.581 -3.584 -8.746 -99.200 -91.000 HIS 48 0.900 0.540 -6.215 -6.373 -99.200 -91.000 PHE 55 1.000 -8.958 1.773 -6.871 -99.200 -91.000 HIS 64 0.900 -13.754 2.836 9.919 -99.200 -91.000 TYR 65 0.840 -15.978 -1.170 2.837 -99.200 -91.000 PHE 71 1.000 -4.872 0.099 6.772 -99.200 -91.000 TYR 102 0.840 0.225 -2.089 6.288 -99.200 -91.000 TYR 106 0.840 0.347 -3.703 1.013 -99.200 -91.000 TYR 107 0.840 10.717 -3.352 -2.619 -99.200 -91.000 HIS 108 0.900 11.635 -4.866 1.905 -99.200 -91.000 TYR 109 0.840 3.362 -11.134 0.515 -99.200 -91.000 PHE 110 1.000 2.095 -8.385 -3.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wyqA17 GLY 1 HA2 0.02 -0.02 0.19 -0.51 4.01 3.69 1wyqA17 GLY 1 HA3 0.02 -0.07 0.14 -0.51 4.01 3.59 1wyqA17 SER 2 H 0.01 0.04 0.05 -0.55 8.46 8.02 1wyqA17 SER 2 HA 0.02 0.01 0.32 -0.75 4.49 4.08 1wyqA17 SER 2 HB2 0.01 0.04 0.12 -0.04 3.95 4.08 1wyqA17 SER 2 HB3 0.01 -0.03 0.12 -0.04 3.93 3.98 1wyqA17 SER 3 H 0.02 0.06 0.14 -0.55 8.46 8.14 1wyqA17 SER 3 HA 0.03 0.19 0.73 -0.75 4.49 4.69 1wyqA17 SER 3 HB2 0.04 -0.02 0.09 -0.04 3.95 4.02 1wyqA17 SER 3 HB3 0.03 0.04 0.06 -0.04 3.93 4.02 1wyqA17 GLY 4 H 0.06 0.13 0.10 -0.55 8.43 8.17 1wyqA17 GLY 4 HA2 0.09 0.02 0.37 -0.51 4.01 3.98 1wyqA17 GLY 4 HA3 0.06 0.05 0.35 -0.51 4.01 3.95 1wyqA17 SER 5 H 0.00 0.05 -0.01 -0.55 8.46 7.95 1wyqA17 SER 5 HA 0.02 0.26 0.77 -0.75 4.49 4.78 1wyqA17 SER 5 HB2 -0.01 -0.13 -0.01 -0.04 3.95 3.76 1wyqA17 SER 5 HB3 -0.01 0.15 -0.19 -0.04 3.93 3.85 1wyqA17 SER 6 H 0.01 0.17 0.03 -0.55 8.46 8.12 1wyqA17 SER 6 HA 0.02 0.02 0.48 -0.75 4.49 4.27 1wyqA17 SER 6 HB2 0.03 0.00 -0.01 -0.04 3.95 3.93 1wyqA17 SER 6 HB3 0.09 0.19 -0.10 -0.04 3.93 4.07 1wyqA17 GLY 7 H -0.01 0.22 0.01 -0.55 8.43 8.11 1wyqA17 GLY 7 HA2 -0.02 0.05 0.36 -0.51 4.01 3.89 1wyqA17 GLY 7 HA3 -0.01 0.14 0.84 -0.51 4.01 4.48 1wyqA17 ALA 8 H -0.01 0.12 0.00 -0.55 8.40 7.97 1wyqA17 ALA 8 HA -0.01 0.13 0.32 -0.75 4.34 4.03 1wyqA17 ALA 8 HB3 0.01 -0.01 0.13 -0.04 1.41 1.49 1wyqA17 LYS 9 H 0.03 0.18 0.09 -0.55 8.42 8.16 1wyqA17 LYS 9 HA -0.03 0.23 0.84 -0.75 4.32 4.60 1wyqA17 LYS 9 HB2 0.09 -0.00 0.17 -0.04 1.87 2.09 1wyqA17 LYS 9 HB3 -0.09 0.08 -0.03 -0.04 1.79 1.71 1wyqA17 LYS 9 HG2 0.08 -0.05 0.03 -0.04 1.46 1.48 1wyqA17 LYS 9 HG3 0.24 0.04 0.02 -0.04 1.46 1.72 1wyqA17 LYS 9 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 1wyqA17 LYS 9 HD3 0.08 0.03 -0.01 -0.04 1.68 1.74 1wyqA17 LYS 9 HE2 0.32 0.03 0.01 -0.04 2.99 3.32 1wyqA17 LYS 9 HE3 0.31 -0.03 -0.01 -0.04 2.99 3.21 1wyqA17 ASP 10 H 0.04 0.06 -0.18 -0.55 8.40 7.77 1wyqA17 ASP 10 HA 0.10 0.28 0.85 -0.75 4.63 5.10 1wyqA17 ASP 10 HB2 0.04 0.15 -0.04 -0.04 2.71 2.81 1wyqA17 ASP 10 HB3 0.04 0.06 0.01 -0.04 2.70 2.77 1wyqA17 ALA 11 H 0.01 0.07 0.01 -0.55 8.40 7.94 1wyqA17 ALA 11 HA 0.01 0.18 0.30 -0.75 4.34 4.08 1wyqA17 ALA 11 HB3 -0.08 0.04 -0.01 -0.04 1.41 1.31 1wyqA17 LEU 12 H -0.00 -0.01 -0.44 -0.55 8.37 7.36 1wyqA17 LEU 12 HA -0.03 0.14 0.40 -0.75 4.35 4.11 1wyqA17 LEU 12 HB2 -0.09 0.04 -0.01 -0.04 1.64 1.54 1wyqA17 LEU 12 HB3 0.09 -0.06 -0.05 -0.04 1.64 1.58 1wyqA17 LEU 12 HG 0.30 -0.02 -0.26 -0.04 1.64 1.62 1wyqA17 LEU 12 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.81 1wyqA17 LEU 12 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.65 1wyqA17 LEU 13 H 0.33 0.03 -0.42 -0.55 8.37 7.77 1wyqA17 LEU 13 HA 0.35 -0.02 0.23 -0.75 4.35 4.16 1wyqA17 LEU 13 HB2 0.41 0.12 0.12 -0.04 1.64 2.25 1wyqA17 LEU 13 HB3 0.14 0.05 0.14 -0.04 1.64 1.93 1wyqA17 LEU 13 HG -0.08 0.05 -0.20 -0.04 1.64 1.37 1wyqA17 LEU 13 HD13 -0.75 -0.01 -0.22 -0.04 0.93 -0.09 1wyqA17 LEU 13 HD23 -0.07 -0.01 0.00 -0.04 0.89 0.77 1wyqA17 LEU 14 H 0.13 0.56 -0.33 -0.55 8.37 8.19 1wyqA17 LEU 14 HA 0.05 0.03 0.35 -0.75 4.35 4.03 1wyqA17 LEU 14 HB2 0.06 -0.02 0.03 -0.04 1.64 1.68 1wyqA17 LEU 14 HB3 0.11 0.12 0.06 -0.04 1.64 1.88 1wyqA17 LEU 14 HG 0.09 0.01 -0.23 -0.04 1.64 1.47 1wyqA17 LEU 14 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.90 1wyqA17 LEU 14 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.86 1wyqA17 TRP 15 H 0.30 0.35 -0.20 -0.55 7.97 7.87 1wyqA17 TRP 15 HA 0.07 0.03 0.37 -0.75 4.62 4.34 1wyqA17 TRP 15 HB2 0.01 0.08 0.19 -0.04 3.23 3.48 1wyqA17 TRP 15 HB3 0.11 -0.01 0.19 -0.04 3.23 3.48 1wyqA17 TRP 15 HD1 0.16 0.01 0.02 -0.04 7.22 7.37 1wyqA17 TRP 15 HE1 0.17 0.06 -0.02 -0.04 10.20 10.36 1wyqA17 TRP 15 HE3 0.27 -0.04 -0.10 -0.04 7.59 7.69 1wyqA17 TRP 15 HZ2 0.09 0.07 -0.04 -0.04 7.44 7.52 1wyqA17 TRP 15 HZ3 0.45 -0.06 -0.14 -0.04 7.13 7.34 1wyqA17 TRP 15 HH2 0.37 0.06 -0.20 -0.04 7.19 7.38 1wyqA17 CYS 16 H 0.45 0.48 -0.08 -0.55 8.50 8.80 1wyqA17 CYS 16 HA -0.06 -0.01 0.36 -0.75 4.58 4.12 1wyqA17 CYS 16 HB2 0.24 0.14 0.04 -0.04 2.97 3.35 1wyqA17 CYS 16 HB3 0.14 -0.07 -0.02 -0.04 2.97 2.97 1wyqA17 GLN 17 H 0.04 0.56 -0.27 -0.55 8.47 8.25 1wyqA17 GLN 17 HA -0.09 -0.11 0.37 -0.75 4.36 3.77 1wyqA17 GLN 17 HB2 -0.00 0.15 0.21 -0.04 2.15 2.47 1wyqA17 GLN 17 HB3 -0.04 -0.05 -0.02 -0.04 2.02 1.88 1wyqA17 GLN 17 HG2 -0.08 -0.10 0.07 -0.04 2.40 2.25 1wyqA17 GLN 17 HG3 -0.05 0.14 0.06 -0.04 2.39 2.49 1wyqA17 GLN 17 HE21 -0.13 0.48 0.17 -0.04 6.97 7.44 1wyqA17 GLN 17 HE22 -0.10 -0.12 0.00 -0.04 7.69 7.44 1wyqA17 MET 18 H -0.06 0.60 -0.16 -0.55 8.47 8.30 1wyqA17 MET 18 HA -0.08 0.01 0.43 -0.75 4.52 4.13 1wyqA17 MET 18 HB2 -0.17 0.14 0.21 -0.04 2.15 2.29 1wyqA17 MET 18 HB3 -0.10 -0.05 0.02 -0.04 2.03 1.86 1wyqA17 MET 18 HG2 -0.02 -0.06 0.01 -0.04 2.63 2.52 1wyqA17 MET 18 HG3 0.01 0.23 0.01 -0.04 2.56 2.77 1wyqA17 MET 18 HE3 0.14 -0.00 -0.04 -0.04 2.10 2.16 1wyqA17 LYS 19 H -0.32 0.48 -0.02 -0.55 8.42 8.01 1wyqA17 LYS 19 HA -0.23 0.05 0.41 -0.75 4.32 3.80 1wyqA17 LYS 19 HB2 -0.36 -0.07 0.16 -0.04 1.87 1.57 1wyqA17 LYS 19 HB3 -0.34 0.02 0.02 -0.04 1.79 1.44 1wyqA17 LYS 19 HG2 -0.93 0.23 0.06 -0.04 1.46 0.78 1wyqA17 LYS 19 HG3 -1.24 -0.07 -0.03 -0.04 1.46 0.09 1wyqA17 LYS 19 HD2 -0.31 0.02 0.01 -0.04 1.69 1.37 1wyqA17 LYS 19 HD3 -0.37 -0.02 -0.05 -0.04 1.68 1.20 1wyqA17 LYS 19 HE2 -0.52 -0.02 -0.03 -0.04 2.99 2.38 1wyqA17 LYS 19 HE3 -0.58 -0.02 -0.03 -0.04 2.99 2.31 1wyqA17 THR 20 H -0.17 0.62 0.05 -0.55 8.28 8.23 1wyqA17 THR 20 HA -0.00 -0.06 0.26 -0.75 4.39 3.83 1wyqA17 THR 20 HB -0.14 -0.03 -0.15 -0.04 4.32 3.95 1wyqA17 THR 20 HG23 -0.24 -0.02 -0.03 -0.04 1.22 0.89 1wyqA17 ALA 21 H -0.10 0.27 -0.74 -0.55 8.40 7.28 1wyqA17 ALA 21 HA -0.06 -0.01 0.31 -0.75 4.34 3.83 1wyqA17 ALA 21 HB3 -0.08 0.02 0.13 -0.04 1.41 1.44 1wyqA17 GLY 22 H -0.15 0.42 -0.29 -0.55 8.43 7.87 1wyqA17 GLY 22 HA2 -0.22 -0.08 0.32 -0.51 4.01 3.52 1wyqA17 GLY 22 HA3 -0.44 -0.02 0.29 -0.51 4.01 3.33 1wyqA17 TYR 23 H -0.00 0.59 -0.30 -0.55 8.29 8.02 1wyqA17 TYR 23 HA -0.06 0.08 0.85 -0.75 4.56 4.67 1wyqA17 TYR 23 HB2 -0.11 -0.04 0.05 -0.04 3.06 2.92 1wyqA17 TYR 23 HB3 -0.02 -0.14 0.05 -0.04 2.98 2.83 1wyqA17 TYR 23 HD2 -0.19 0.14 0.03 -0.04 7.15 7.09 1wyqA17 TYR 23 HE2 -0.38 0.01 -0.06 -0.04 6.85 6.37 1wyqA17 PRO 24 HA -0.01 0.17 0.41 -0.51 4.44 4.50 1wyqA17 PRO 24 HB2 0.00 -0.01 -0.03 -0.04 2.28 2.20 1wyqA17 PRO 24 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1wyqA17 PRO 24 HG2 0.04 -0.14 0.15 -0.04 2.03 2.04 1wyqA17 PRO 24 HG3 0.01 0.05 0.11 -0.04 2.03 2.16 1wyqA17 PRO 24 HD2 0.11 0.00 0.26 -0.04 3.68 4.02 1wyqA17 PRO 24 HD3 -0.00 0.29 0.27 -0.04 3.65 4.17 1wyqA17 ASN 25 H 0.06 0.10 -0.02 -0.55 8.53 8.12 1wyqA17 ASN 25 HA -0.01 0.05 0.34 -0.75 4.76 4.39 1wyqA17 ASN 25 HB2 -0.00 -0.03 -0.08 -0.04 2.88 2.73 1wyqA17 ASN 25 HB3 0.01 -0.00 0.06 -0.04 2.79 2.82 1wyqA17 ASN 25 HD21 0.07 -0.03 -0.13 -0.04 7.03 6.90 1wyqA17 ASN 25 HD22 0.31 0.06 -0.06 -0.04 7.74 8.01 1wyqA17 VAL 26 H 0.06 0.02 -0.41 -0.55 8.24 7.36 1wyqA17 VAL 26 HA -0.09 -0.09 0.39 -0.75 4.13 3.59 1wyqA17 VAL 26 HB -0.03 0.26 0.03 -0.04 2.12 2.34 1wyqA17 VAL 26 HG13 -0.23 -0.04 -0.23 -0.04 0.97 0.42 1wyqA17 VAL 26 HG23 -0.05 -0.02 -0.14 -0.04 0.95 0.70 1wyqA17 ASN 27 H -0.14 0.11 0.14 -0.55 8.53 8.10 1wyqA17 ASN 27 HA -0.10 0.24 0.77 -0.75 4.76 4.91 1wyqA17 ASN 27 HB2 -0.07 -0.08 0.13 -0.04 2.88 2.81 1wyqA17 ASN 27 HB3 -0.05 -0.05 -0.04 -0.04 2.79 2.60 1wyqA17 ASN 27 HD21 -0.05 -0.16 -0.04 -0.04 7.03 6.75 1wyqA17 ASN 27 HD22 -0.04 0.08 -0.04 -0.04 7.74 7.70 1wyqA17 VAL 28 H -0.16 0.30 -0.06 -0.55 8.24 7.77 1wyqA17 VAL 28 HA -0.34 0.02 0.60 -0.75 4.13 3.66 1wyqA17 VAL 28 HB -0.16 0.07 0.06 -0.04 2.12 2.04 1wyqA17 VAL 28 HG13 -0.20 0.02 -0.12 -0.04 0.97 0.63 1wyqA17 VAL 28 HG23 -0.43 0.01 -0.19 -0.04 0.95 0.31 1wyqA17 HIS 29 H -0.07 0.33 0.12 -0.55 8.41 8.25 1wyqA17 HIS 29 HA -0.11 0.20 0.67 -0.75 4.63 4.63 1wyqA17 HIS 29 HB2 -0.08 0.06 -0.03 -0.04 3.26 3.17 1wyqA17 HIS 29 HB3 -0.08 -0.04 0.07 -0.04 3.20 3.10 1wyqA17 HIS 29 HD2 -0.04 0.04 -0.01 -0.04 6.97 6.92 1wyqA17 HIS 29 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.64 1wyqA17 ASN 30 H -0.06 0.08 0.09 -0.55 8.53 8.09 1wyqA17 ASN 30 HA -0.15 0.31 0.81 -0.75 4.76 4.98 1wyqA17 ASN 30 HB2 0.10 -0.28 0.15 -0.04 2.88 2.81 1wyqA17 ASN 30 HB3 0.10 0.19 0.01 -0.04 2.79 3.05 1wyqA17 ASN 30 HD21 0.07 0.14 -0.04 -0.04 7.03 7.16 1wyqA17 ASN 30 HD22 0.26 0.10 -0.09 -0.04 7.74 7.97 1wyqA17 PHE 31 H 0.19 0.21 0.11 -0.55 8.34 8.29 1wyqA17 PHE 31 HA 0.57 0.24 0.81 -0.75 4.62 5.49 1wyqA17 PHE 31 HB2 0.10 -0.01 0.09 -0.04 3.15 3.28 1wyqA17 PHE 31 HB3 0.05 0.06 0.23 -0.04 3.06 3.35 1wyqA17 PHE 31 HD2 0.13 -0.02 -0.03 -0.04 7.28 7.31 1wyqA17 PHE 31 HE2 0.20 0.16 -0.03 -0.04 7.38 7.67 1wyqA17 PHE 31 HZ 0.14 -0.10 -0.14 -0.04 7.32 7.18 1wyqA17 THR 32 H 0.22 -0.01 -0.18 -0.55 8.28 7.76 1wyqA17 THR 32 HA 0.21 0.26 0.85 -0.75 4.39 4.96 1wyqA17 THR 32 HB 0.11 0.16 0.02 -0.04 4.32 4.58 1wyqA17 THR 32 HG23 0.12 0.10 -0.08 -0.04 1.22 1.31 1wyqA17 THR 33 H 0.12 0.08 0.08 -0.55 8.28 8.01 1wyqA17 THR 33 HA 0.08 0.26 0.77 -0.75 4.39 4.76 1wyqA17 THR 33 HB 0.03 0.06 0.25 -0.04 4.32 4.62 1wyqA17 THR 33 HG23 0.05 0.07 0.09 -0.04 1.22 1.39 1wyqA17 SER 34 H 0.16 -0.02 -0.70 -0.55 8.46 7.36 1wyqA17 SER 34 HA -0.16 0.33 0.93 -0.75 4.49 4.84 1wyqA17 SER 34 HB2 -0.13 -0.18 -0.05 -0.04 3.95 3.55 1wyqA17 SER 34 HB3 -0.38 0.07 -0.05 -0.04 3.93 3.52 1wyqA17 TRP 35 H 0.33 0.02 -0.12 -0.55 7.97 7.65 1wyqA17 TRP 35 HA -0.10 0.11 0.76 -0.75 4.62 4.64 1wyqA17 TRP 35 HB2 0.12 0.09 -0.13 -0.04 3.23 3.27 1wyqA17 TRP 35 HB3 -0.23 0.01 0.02 -0.04 3.23 2.98 1wyqA17 TRP 35 HD1 0.06 -0.13 -0.28 -0.04 7.22 6.83 1wyqA17 TRP 35 HE1 0.09 0.11 0.01 -0.04 10.20 10.37 1wyqA17 TRP 35 HE3 -2.42 -0.07 -0.08 -0.04 7.59 4.98 1wyqA17 TRP 35 HZ2 0.18 0.04 -0.12 -0.04 7.44 7.51 1wyqA17 TRP 35 HZ3 -0.47 0.04 -0.16 -0.04 7.13 6.50 1wyqA17 TRP 35 HH2 0.06 0.05 -0.09 -0.04 7.19 7.17 1wyqA17 ARG 36 H 0.19 -0.00 -0.15 -0.55 8.46 7.94 1wyqA17 ARG 36 HA 0.20 0.05 0.23 -0.75 4.34 4.07 1wyqA17 ARG 36 HB2 0.12 0.25 0.18 -0.04 1.90 2.41 1wyqA17 ARG 36 HB3 0.08 -0.09 0.03 -0.04 1.80 1.78 1wyqA17 ARG 36 HG2 0.10 -0.21 0.04 -0.04 1.67 1.55 1wyqA17 ARG 36 HG3 0.08 0.34 -0.03 -0.04 1.67 2.01 1wyqA17 ARG 36 HD2 0.07 0.06 -0.67 -0.04 3.22 2.64 1wyqA17 ARG 36 HD3 0.06 -0.02 -0.21 -0.04 3.22 3.01 1wyqA17 ASP 37 H 0.06 0.03 -0.35 -0.55 8.40 7.60 1wyqA17 ASP 37 HA 0.06 0.11 0.40 -0.75 4.63 4.45 1wyqA17 ASP 37 HB2 0.01 0.02 0.02 -0.04 2.71 2.72 1wyqA17 ASP 37 HB3 -0.01 -0.23 0.05 -0.04 2.70 2.48 1wyqA17 GLY 38 H 0.05 -0.01 -0.20 -0.55 8.43 7.72 1wyqA17 GLY 38 HA2 0.24 0.06 0.23 -0.51 4.01 4.04 1wyqA17 GLY 38 HA3 0.07 0.26 0.61 -0.51 4.01 4.44 1wyqA17 LEU 39 H -0.01 0.26 -0.09 -0.55 8.37 7.98 1wyqA17 LEU 39 HA 0.06 0.11 0.23 -0.75 4.35 3.99 1wyqA17 LEU 39 HB2 -0.05 -0.08 0.03 -0.04 1.64 1.50 1wyqA17 LEU 39 HB3 0.10 0.06 -0.11 -0.04 1.64 1.66 1wyqA17 LEU 39 HG -0.10 0.04 0.02 -0.04 1.64 1.56 1wyqA17 LEU 39 HD13 -0.09 -0.00 -0.08 -0.04 0.93 0.72 1wyqA17 LEU 39 HD23 -0.53 0.03 -0.09 -0.04 0.89 0.26 1wyqA17 ALA 40 H -0.15 0.04 -0.39 -0.55 8.40 7.36 1wyqA17 ALA 40 HA -0.37 0.09 0.27 -0.75 4.34 3.57 1wyqA17 ALA 40 HB3 -0.98 0.06 0.00 -0.04 1.41 0.45 1wyqA17 PHE 41 H 0.04 0.22 -0.08 -0.55 8.34 7.97 1wyqA17 PHE 41 HA 0.31 0.02 0.45 -0.75 4.62 4.64 1wyqA17 PHE 41 HB2 -0.05 0.15 0.15 -0.04 3.15 3.36 1wyqA17 PHE 41 HB3 0.01 -0.03 0.00 -0.04 3.06 3.00 1wyqA17 PHE 41 HD2 0.03 0.05 0.03 -0.04 7.28 7.35 1wyqA17 PHE 41 HE2 0.02 0.01 -0.04 -0.04 7.38 7.34 1wyqA17 PHE 41 HZ -0.24 -0.01 -0.02 -0.04 7.32 7.00 1wyqA17 ASN 42 H 0.19 0.48 -0.22 -0.55 8.53 8.44 1wyqA17 ASN 42 HA 0.19 -0.01 0.42 -0.75 4.76 4.60 1wyqA17 ASN 42 HB2 0.26 0.07 -0.04 -0.04 2.88 3.12 1wyqA17 ASN 42 HB3 0.26 -0.06 0.07 -0.04 2.79 3.01 1wyqA17 ASN 42 HD21 0.06 -0.09 -0.65 -0.04 7.03 6.31 1wyqA17 ASN 42 HD22 0.01 0.26 -0.20 -0.04 7.74 7.76 1wyqA17 ALA 43 H 0.02 0.22 -0.97 -0.55 8.40 7.12 1wyqA17 ALA 43 HA -0.83 0.11 0.76 -0.75 4.34 3.63 1wyqA17 ALA 43 HB3 -0.56 0.04 -0.01 -0.04 1.41 0.84 1wyqA17 ILE 44 H 0.05 0.37 0.12 -0.55 8.25 8.24 1wyqA17 ILE 44 HA -0.12 0.09 0.37 -0.75 4.18 3.76 1wyqA17 ILE 44 HB 0.56 -0.00 0.17 -0.04 1.89 2.58 1wyqA17 ILE 44 HG12 0.15 -0.01 0.03 -0.04 1.49 1.62 1wyqA17 ILE 44 HG13 0.10 0.15 0.12 -0.04 1.21 1.54 1wyqA17 ILE 44 HG23 0.57 -0.00 -0.08 -0.04 0.93 1.38 1wyqA17 ILE 44 HD13 0.62 -0.03 -0.02 -0.04 0.88 1.40 1wyqA17 VAL 45 H 0.25 0.31 -0.09 -0.55 8.24 8.15 1wyqA17 VAL 45 HA 0.26 0.09 0.44 -0.75 4.13 4.17 1wyqA17 VAL 45 HB 0.20 -0.05 0.08 -0.04 2.12 2.31 1wyqA17 VAL 45 HG13 0.16 -0.02 -0.08 -0.04 0.97 0.99 1wyqA17 VAL 45 HG23 0.31 0.04 0.04 -0.04 0.95 1.31 1wyqA17 HIS 46 H 0.16 0.13 -0.28 -0.55 8.41 7.86 1wyqA17 HIS 46 HA 0.05 0.10 0.10 -0.75 4.63 4.13 1wyqA17 HIS 46 HB2 0.03 0.10 0.11 -0.04 3.26 3.47 1wyqA17 HIS 46 HB3 -0.15 0.09 0.02 -0.04 3.20 3.11 1wyqA17 HIS 46 HD2 0.14 0.09 0.03 -0.04 6.97 7.18 1wyqA17 HIS 46 HE1 0.10 0.02 -0.00 -0.04 7.75 7.82 1wyqA17 LYS 47 H -0.04 0.28 -0.77 -0.55 8.42 7.33 1wyqA17 LYS 47 HA -0.02 -0.02 0.32 -0.75 4.32 3.85 1wyqA17 LYS 47 HB2 -0.12 0.13 0.06 -0.04 1.87 1.90 1wyqA17 LYS 47 HB3 -0.56 0.09 0.06 -0.04 1.79 1.33 1wyqA17 LYS 47 HG2 -0.21 -0.05 -0.01 -0.04 1.46 1.15 1wyqA17 LYS 47 HG3 -0.13 -0.01 -0.03 -0.04 1.46 1.24 1wyqA17 LYS 47 HD2 -0.13 -0.04 0.03 -0.04 1.69 1.50 1wyqA17 LYS 47 HD3 -0.09 0.02 -0.01 -0.04 1.68 1.56 1wyqA17 LYS 47 HE2 -0.24 -0.03 0.07 -0.04 2.99 2.75 1wyqA17 LYS 47 HE3 -0.17 0.03 0.07 -0.04 2.99 2.88 1wyqA17 HIS 48 H -0.41 0.35 -0.06 -0.55 8.41 7.74 1wyqA17 HIS 48 HA -0.05 0.04 0.55 -0.75 4.63 4.42 1wyqA17 HIS 48 HB2 0.14 -0.07 0.16 -0.04 3.26 3.45 1wyqA17 HIS 48 HB3 0.06 -0.05 0.07 -0.04 3.20 3.23 1wyqA17 HIS 48 HD2 -0.24 0.01 -0.06 -0.04 6.97 6.63 1wyqA17 HIS 48 HE1 -0.16 -0.13 -0.05 -0.04 7.75 7.36 1wyqA17 ARG 49 H 0.11 0.62 -0.11 -0.55 8.46 8.52 1wyqA17 ARG 49 HA 0.04 0.24 0.93 -0.75 4.34 4.80 1wyqA17 ARG 49 HB2 0.11 -0.07 0.13 -0.04 1.90 2.03 1wyqA17 ARG 49 HB3 0.06 -0.14 0.10 -0.04 1.80 1.78 1wyqA17 ARG 49 HG2 0.24 -0.01 -0.41 -0.04 1.67 1.44 1wyqA17 ARG 49 HG3 0.15 -0.03 -0.06 -0.04 1.67 1.69 1wyqA17 ARG 49 HD2 0.08 0.12 0.05 -0.04 3.22 3.43 1wyqA17 ARG 49 HD3 0.13 0.04 -0.07 -0.04 3.22 3.27 1wyqA17 PRO 50 HA -0.70 0.06 0.47 -0.51 4.44 3.76 1wyqA17 PRO 50 HB2 -0.18 -0.07 0.10 -0.04 2.28 2.09 1wyqA17 PRO 50 HB3 -0.40 0.10 0.12 -0.04 2.02 1.80 1wyqA17 PRO 50 HG2 -0.06 -0.07 -0.03 -0.04 2.03 1.83 1wyqA17 PRO 50 HG3 -0.08 0.06 0.04 -0.04 2.03 2.01 1wyqA17 PRO 50 HD2 -0.02 0.03 0.15 -0.04 3.68 3.79 1wyqA17 PRO 50 HD3 -0.07 0.39 -0.27 -0.04 3.65 3.66 1wyqA17 ASP 51 H -0.03 -0.06 -0.92 -0.55 8.40 6.85 1wyqA17 ASP 51 HA 0.01 0.18 0.69 -0.75 4.63 4.76 1wyqA17 ASP 51 HB2 0.02 -0.05 0.01 -0.04 2.71 2.65 1wyqA17 ASP 51 HB3 0.02 0.01 -0.07 -0.04 2.70 2.62 1wyqA17 LEU 52 H 0.03 0.07 -0.05 -0.55 8.37 7.88 1wyqA17 LEU 52 HA 0.05 0.01 0.33 -0.75 4.35 3.99 1wyqA17 LEU 52 HB2 0.08 -0.01 0.14 -0.04 1.64 1.80 1wyqA17 LEU 52 HB3 0.06 -0.03 0.01 -0.04 1.64 1.65 1wyqA17 LEU 52 HG 0.06 0.00 0.10 -0.04 1.64 1.77 1wyqA17 LEU 52 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.95 1wyqA17 LEU 52 HD23 0.04 0.00 0.02 -0.04 0.89 0.92 1wyqA17 LEU 53 H 0.11 0.17 -0.10 -0.55 8.37 7.99 1wyqA17 LEU 53 HA 0.11 0.23 0.87 -0.75 4.35 4.80 1wyqA17 LEU 53 HB2 0.14 -0.06 -0.03 -0.04 1.64 1.64 1wyqA17 LEU 53 HB3 0.10 0.03 -0.12 -0.04 1.64 1.60 1wyqA17 LEU 53 HG 0.28 0.02 -0.14 -0.04 1.64 1.77 1wyqA17 LEU 53 HD13 0.17 -0.01 -0.05 -0.04 0.93 0.99 1wyqA17 LEU 53 HD23 0.14 -0.01 -0.06 -0.04 0.89 0.92 1wyqA17 ASP 54 H 0.14 0.14 0.03 -0.55 8.40 8.16 1wyqA17 ASP 54 HA 0.27 0.31 0.92 -0.75 4.63 5.38 1wyqA17 ASP 54 HB2 0.08 -0.09 0.22 -0.04 2.71 2.89 1wyqA17 ASP 54 HB3 0.11 0.02 0.09 -0.04 2.70 2.88 1wyqA17 PHE 55 H 0.30 0.37 0.02 -0.55 8.34 8.48 1wyqA17 PHE 55 HA -0.11 0.02 0.31 -0.75 4.62 4.08 1wyqA17 PHE 55 HB2 -1.04 0.08 0.12 -0.04 3.15 2.27 1wyqA17 PHE 55 HB3 -0.49 0.01 0.01 -0.04 3.06 2.54 1wyqA17 PHE 55 HD2 -0.20 0.04 -0.09 -0.04 7.28 6.99 1wyqA17 PHE 55 HE2 -0.26 -0.00 -0.17 -0.04 7.38 6.91 1wyqA17 PHE 55 HZ -0.37 -0.11 -0.14 -0.04 7.32 6.66 1wyqA17 GLU 56 H 0.10 0.06 -0.29 -0.55 8.60 7.92 1wyqA17 GLU 56 HA -0.01 0.08 0.33 -0.75 4.29 3.94 1wyqA17 GLU 56 HB2 0.08 -0.06 0.04 -0.04 2.09 2.11 1wyqA17 GLU 56 HB3 0.03 0.03 -0.07 -0.04 1.99 1.94 1wyqA17 GLU 56 HG2 0.06 0.02 0.03 -0.04 2.34 2.40 1wyqA17 GLU 56 HG3 0.11 -0.02 0.02 -0.04 2.34 2.41 1wyqA17 SER 57 H 0.02 0.11 -0.30 -0.55 8.46 7.74 1wyqA17 SER 57 HA -0.03 0.03 0.42 -0.75 4.49 4.16 1wyqA17 SER 57 HB2 0.02 -0.05 0.09 -0.04 3.95 3.97 1wyqA17 SER 57 HB3 0.03 0.07 0.15 -0.04 3.93 4.14 1wyqA17 LEU 58 H -0.07 0.35 -0.09 -0.55 8.37 8.01 1wyqA17 LEU 58 HA -0.06 -0.17 0.32 -0.75 4.35 3.69 1wyqA17 LEU 58 HB2 -0.44 0.21 0.08 -0.04 1.64 1.46 1wyqA17 LEU 58 HB3 -0.16 -0.04 0.00 -0.04 1.64 1.40 1wyqA17 LEU 58 HG -0.02 0.16 -0.14 -0.04 1.64 1.61 1wyqA17 LEU 58 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.75 1wyqA17 LEU 58 HD23 0.13 -0.04 -0.06 -0.04 0.89 0.89 1wyqA17 LYS 59 H -0.09 -0.08 0.16 -0.55 8.42 7.86 1wyqA17 LYS 59 HA -0.11 0.27 0.66 -0.75 4.32 4.38 1wyqA17 LYS 59 HB2 -0.07 -0.13 0.07 -0.04 1.87 1.70 1wyqA17 LYS 59 HB3 -0.06 -0.17 0.19 -0.04 1.79 1.70 1wyqA17 LYS 59 HG2 -0.09 0.17 0.06 -0.04 1.46 1.55 1wyqA17 LYS 59 HG3 -0.09 -0.07 0.06 -0.04 1.46 1.32 1wyqA17 LYS 59 HD2 -0.07 0.03 0.07 -0.04 1.69 1.68 1wyqA17 LYS 59 HD3 -0.07 0.10 0.03 -0.04 1.68 1.71 1wyqA17 LYS 59 HE2 -0.05 -0.12 0.06 -0.04 2.99 2.84 1wyqA17 LYS 59 HE3 -0.05 0.04 0.04 -0.04 2.99 2.98 1wyqA17 LYS 60 H -0.07 0.07 0.16 -0.55 8.42 8.03 1wyqA17 LYS 60 HA -0.09 0.21 0.66 -0.75 4.32 4.34 1wyqA17 LYS 60 HB2 -0.07 0.07 0.09 -0.04 1.87 1.92 1wyqA17 LYS 60 HB3 -0.05 -0.11 0.16 -0.04 1.79 1.76 1wyqA17 LYS 60 HG2 -0.04 0.00 -0.03 -0.04 1.46 1.35 1wyqA17 LYS 60 HG3 -0.04 0.00 -0.13 -0.04 1.46 1.25 1wyqA17 LYS 60 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.55 1wyqA17 LYS 60 HD3 -0.08 0.04 -0.03 -0.04 1.68 1.56 1wyqA17 LYS 60 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 1wyqA17 LYS 60 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.89 1wyqA17 CYS 61 H -0.04 0.05 0.12 -0.55 8.50 8.08 1wyqA17 CYS 61 HA -0.01 0.10 0.34 -0.75 4.58 4.26 1wyqA17 CYS 61 HB2 -0.02 0.03 0.12 -0.04 2.97 3.07 1wyqA17 CYS 61 HB3 -0.02 -0.06 0.10 -0.04 2.97 2.94 1wyqA17 ASN 62 H -0.02 -0.05 -0.33 -0.55 8.53 7.58 1wyqA17 ASN 62 HA 0.03 -0.06 0.35 -0.75 4.76 4.33 1wyqA17 ASN 62 HB2 -0.03 0.02 0.05 -0.04 2.88 2.89 1wyqA17 ASN 62 HB3 -0.00 0.10 -0.07 -0.04 2.79 2.78 1wyqA17 ASN 62 HD21 0.04 0.09 0.07 -0.04 7.03 7.19 1wyqA17 ASN 62 HD22 0.14 -0.09 0.06 -0.04 7.74 7.80 1wyqA17 ALA 63 H 0.09 -0.11 0.26 -0.55 8.40 8.10 1wyqA17 ALA 63 HA 0.06 0.45 1.02 -0.75 4.34 5.11 1wyqA17 ALA 63 HB3 0.08 0.01 0.14 -0.04 1.41 1.60 1wyqA17 HIS 64 H 0.18 0.05 0.25 -0.55 8.41 8.35 1wyqA17 HIS 64 HA 0.07 0.25 0.54 -0.75 4.63 4.73 1wyqA17 HIS 64 HB2 0.06 0.11 0.20 -0.04 3.26 3.59 1wyqA17 HIS 64 HB3 0.08 -0.14 0.23 -0.04 3.20 3.33 1wyqA17 HIS 64 HD2 0.09 -0.03 -0.06 -0.04 6.97 6.93 1wyqA17 HIS 64 HE1 0.03 -0.00 -0.05 -0.04 7.75 7.69 1wyqA17 TYR 65 H 0.29 0.08 0.01 -0.55 8.29 8.13 1wyqA17 TYR 65 HA -0.07 0.10 0.36 -0.75 4.56 4.19 1wyqA17 TYR 65 HB2 0.07 0.06 0.08 -0.04 3.06 3.23 1wyqA17 TYR 65 HB3 0.03 -0.08 0.06 -0.04 2.98 2.95 1wyqA17 TYR 65 HD2 0.01 -0.01 -0.21 -0.04 7.15 6.90 1wyqA17 TYR 65 HE2 0.00 0.03 -0.08 -0.04 6.85 6.76 1wyqA17 ASN 66 H 0.22 0.01 -0.41 -0.55 8.53 7.81 1wyqA17 ASN 66 HA 0.08 0.03 0.26 -0.75 4.76 4.38 1wyqA17 ASN 66 HB2 0.06 0.12 -0.20 -0.04 2.88 2.83 1wyqA17 ASN 66 HB3 0.02 -0.06 -0.16 -0.04 2.79 2.56 1wyqA17 ASN 66 HD21 -0.04 0.06 -0.08 -0.04 7.03 6.92 1wyqA17 ASN 66 HD22 -0.07 0.07 -0.01 -0.04 7.74 7.69 1wyqA17 LEU 67 H -0.03 0.55 -0.39 -0.55 8.37 7.95 1wyqA17 LEU 67 HA -0.31 -0.02 0.53 -0.75 4.35 3.80 1wyqA17 LEU 67 HB2 -0.00 0.15 0.43 -0.04 1.64 2.17 1wyqA17 LEU 67 HB3 0.10 -0.19 0.09 -0.04 1.64 1.60 1wyqA17 LEU 67 HG 0.06 0.30 0.18 -0.04 1.64 2.14 1wyqA17 LEU 67 HD13 0.15 -0.05 0.05 -0.04 0.93 1.03 1wyqA17 LEU 67 HD23 0.13 -0.08 -0.10 -0.04 0.89 0.80 1wyqA17 GLN 68 H -0.16 0.67 0.24 -0.55 8.47 8.67 1wyqA17 GLN 68 HA 0.16 -0.05 0.39 -0.75 4.36 4.10 1wyqA17 GLN 68 HB2 -0.10 -0.02 0.11 -0.04 2.15 2.10 1wyqA17 GLN 68 HB3 -0.29 0.02 0.18 -0.04 2.02 1.89 1wyqA17 GLN 68 HG2 -0.32 0.05 0.14 -0.04 2.40 2.24 1wyqA17 GLN 68 HG3 -0.27 0.08 -0.26 -0.04 2.39 1.90 1wyqA17 GLN 68 HE21 -0.08 -0.10 -0.08 -0.04 6.97 6.67 1wyqA17 GLN 68 HE22 0.08 0.02 -0.04 -0.04 7.69 7.71 1wyqA17 ASN 69 H -0.29 0.55 -0.58 -0.55 8.53 7.65 1wyqA17 ASN 69 HA -0.23 0.00 0.38 -0.75 4.76 4.16 1wyqA17 ASN 69 HB2 -0.72 0.10 0.03 -0.04 2.88 2.26 1wyqA17 ASN 69 HB3 -0.22 0.13 0.06 -0.04 2.79 2.73 1wyqA17 ASN 69 HD21 -0.02 0.05 -0.12 -0.04 7.03 6.90 1wyqA17 ASN 69 HD22 0.03 -0.03 -0.10 -0.04 7.74 7.60 1wyqA17 ALA 70 H -0.24 0.53 -0.08 -0.55 8.40 8.07 1wyqA17 ALA 70 HA 0.01 0.03 0.43 -0.75 4.34 4.05 1wyqA17 ALA 70 HB3 -0.15 0.04 0.01 -0.04 1.41 1.26 1wyqA17 PHE 71 H -0.44 0.58 -0.11 -0.55 8.34 7.82 1wyqA17 PHE 71 HA -0.03 0.02 0.37 -0.75 4.62 4.22 1wyqA17 PHE 71 HB2 -0.14 0.05 0.10 -0.04 3.15 3.12 1wyqA17 PHE 71 HB3 -0.11 0.01 -0.03 -0.04 3.06 2.90 1wyqA17 PHE 71 HD2 -0.44 -0.02 -0.19 -0.04 7.28 6.58 1wyqA17 PHE 71 HE2 -0.98 -0.03 -0.18 -0.04 7.38 6.16 1wyqA17 PHE 71 HZ -0.45 0.02 -0.12 -0.04 7.32 6.73 1wyqA17 ASN 72 H 0.05 0.75 -0.08 -0.55 8.53 8.71 1wyqA17 ASN 72 HA 0.05 0.06 0.48 -0.75 4.76 4.59 1wyqA17 ASN 72 HB2 -0.02 0.08 0.14 -0.04 2.88 3.04 1wyqA17 ASN 72 HB3 0.00 -0.02 0.01 -0.04 2.79 2.74 1wyqA17 ASN 72 HD21 -0.07 0.00 -0.18 -0.04 7.03 6.74 1wyqA17 ASN 72 HD22 -0.03 -0.14 -0.00 -0.04 7.74 7.53 1wyqA17 LEU 73 H 0.01 0.61 -0.11 -0.55 8.37 8.34 1wyqA17 LEU 73 HA 0.02 0.03 0.42 -0.75 4.35 4.06 1wyqA17 LEU 73 HB2 0.04 0.12 0.26 -0.04 1.64 2.01 1wyqA17 LEU 73 HB3 0.05 -0.08 -0.02 -0.04 1.64 1.56 1wyqA17 LEU 73 HG -0.01 0.11 0.09 -0.04 1.64 1.78 1wyqA17 LEU 73 HD13 0.05 -0.03 -0.18 -0.04 0.93 0.73 1wyqA17 LEU 73 HD23 0.02 0.00 0.00 -0.04 0.89 0.88 1wyqA17 ALA 74 H 0.10 0.60 -0.24 -0.55 8.40 8.32 1wyqA17 ALA 74 HA -0.02 -0.02 0.56 -0.75 4.34 4.10 1wyqA17 ALA 74 HB3 0.19 0.08 0.07 -0.04 1.41 1.71 1wyqA17 GLU 75 H 0.10 0.47 -0.17 -0.55 8.60 8.44 1wyqA17 GLU 75 HA 0.01 -0.00 0.57 -0.75 4.29 4.11 1wyqA17 GLU 75 HB2 0.10 -0.02 0.20 -0.04 2.09 2.32 1wyqA17 GLU 75 HB3 0.06 -0.01 0.21 -0.04 1.99 2.22 1wyqA17 GLU 75 HG2 0.01 0.09 0.05 -0.04 2.34 2.46 1wyqA17 GLU 75 HG3 0.03 -0.18 0.09 -0.04 2.34 2.23 1wyqA17 LYS 76 H 0.02 0.26 -0.49 -0.55 8.42 7.65 1wyqA17 LYS 76 HA 0.00 0.14 0.74 -0.75 4.32 4.44 1wyqA17 LYS 76 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 1wyqA17 LYS 76 HB3 0.01 -0.04 0.14 -0.04 1.79 1.86 1wyqA17 LYS 76 HG2 0.01 0.02 -0.21 -0.04 1.46 1.23 1wyqA17 LYS 76 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.41 1wyqA17 LYS 76 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 1wyqA17 LYS 76 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.58 1wyqA17 LYS 76 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1wyqA17 LYS 76 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 1wyqA17 GLU 77 H 0.00 0.54 0.14 -0.55 8.60 8.73 1wyqA17 GLU 77 HA 0.00 0.04 0.42 -0.75 4.29 3.99 1wyqA17 GLU 77 HB2 -0.01 -0.06 0.26 -0.04 2.09 2.24 1wyqA17 GLU 77 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 1wyqA17 GLU 77 HG2 0.02 0.01 0.21 -0.04 2.34 2.54 1wyqA17 GLU 77 HG3 0.03 -0.10 0.08 -0.04 2.34 2.30 1wyqA17 LEU 78 H -0.09 0.09 0.11 -0.55 8.37 7.94 1wyqA17 LEU 78 HA -0.15 0.04 0.40 -0.75 4.35 3.89 1wyqA17 LEU 78 HB2 -0.37 0.12 0.15 -0.04 1.64 1.50 1wyqA17 LEU 78 HB3 -1.02 -0.02 -0.01 -0.04 1.64 0.54 1wyqA17 LEU 78 HG -0.18 -0.05 0.15 -0.04 1.64 1.53 1wyqA17 LEU 78 HD13 -0.52 -0.03 0.01 -0.04 0.93 0.35 1wyqA17 LEU 78 HD23 -0.29 0.01 -0.02 -0.04 0.89 0.54 1wyqA17 GLY 79 H -0.10 0.46 -0.16 -0.55 8.43 8.09 1wyqA17 GLY 79 HA2 -0.04 0.26 0.09 -0.51 4.01 3.81 1wyqA17 GLY 79 HA3 -0.04 0.17 0.78 -0.51 4.01 4.41 1wyqA17 LEU 80 H -0.09 0.21 0.08 -0.55 8.37 8.03 1wyqA17 LEU 80 HA -0.08 0.14 0.73 -0.75 4.35 4.38 1wyqA17 LEU 80 HB2 -0.05 -0.06 -0.12 -0.04 1.64 1.37 1wyqA17 LEU 80 HB3 -0.16 0.00 -0.10 -0.04 1.64 1.34 1wyqA17 LEU 80 HG -0.35 0.03 -0.26 -0.04 1.64 1.02 1wyqA17 LEU 80 HD13 -0.20 -0.02 -0.14 -0.04 0.93 0.53 1wyqA17 LEU 80 HD23 -0.12 0.02 -0.12 -0.04 0.89 0.63 1wyqA17 THR 81 H -0.05 0.15 0.12 -0.55 8.28 7.95 1wyqA17 THR 81 HA -0.01 0.07 0.41 -0.75 4.39 4.11 1wyqA17 THR 81 HB -0.03 -0.05 0.11 -0.04 4.32 4.31 1wyqA17 THR 81 HG23 -0.01 0.00 -0.14 -0.04 1.22 1.03 1wyqA17 LYS 82 H 0.02 0.17 0.20 -0.55 8.42 8.25 1wyqA17 LYS 82 HA 0.16 -0.06 0.38 -0.75 4.32 4.05 1wyqA17 LYS 82 HB2 -0.00 -0.01 0.20 -0.04 1.87 2.01 1wyqA17 LYS 82 HB3 -0.06 0.10 0.07 -0.04 1.79 1.85 1wyqA17 LYS 82 HG2 0.04 -0.08 -0.01 -0.04 1.46 1.37 1wyqA17 LYS 82 HG3 0.07 0.11 0.06 -0.04 1.46 1.67 1wyqA17 LYS 82 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1wyqA17 LYS 82 HD3 0.05 -0.07 -0.15 -0.04 1.68 1.46 1wyqA17 LYS 82 HE2 0.02 0.06 0.00 -0.04 2.99 3.04 1wyqA17 LYS 82 HE3 0.00 0.00 0.03 -0.04 2.99 2.98 1wyqA17 LEU 83 H 0.22 0.09 0.32 -0.55 8.37 8.46 1wyqA17 LEU 83 HA -0.01 0.13 0.58 -0.75 4.35 4.29 1wyqA17 LEU 83 HB2 0.20 -0.11 0.12 -0.04 1.64 1.81 1wyqA17 LEU 83 HB3 0.02 -0.02 0.07 -0.04 1.64 1.67 1wyqA17 LEU 83 HG -0.02 0.23 0.16 -0.04 1.64 1.97 1wyqA17 LEU 83 HD13 -0.06 -0.03 -0.03 -0.04 0.93 0.78 1wyqA17 LEU 83 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.74 1wyqA17 LEU 84 H -0.15 -0.02 0.05 -0.55 8.37 7.70 1wyqA17 LEU 84 HA -0.18 0.24 0.85 -0.75 4.35 4.50 1wyqA17 LEU 84 HB2 -0.75 -0.02 0.02 -0.04 1.64 0.85 1wyqA17 LEU 84 HB3 -0.34 -0.13 0.16 -0.04 1.64 1.28 1wyqA17 LEU 84 HG -0.08 -0.08 -0.06 -0.04 1.64 1.38 1wyqA17 LEU 84 HD13 -0.15 -0.00 0.06 -0.04 0.93 0.79 1wyqA17 LEU 84 HD23 -0.08 0.03 -0.04 -0.04 0.89 0.75 1wyqA17 ASP 85 H -0.30 0.14 0.19 -0.55 8.40 7.88 1wyqA17 ASP 85 HA -0.36 0.32 0.83 -0.75 4.63 4.66 1wyqA17 ASP 85 HB2 -0.10 -0.08 0.10 -0.04 2.71 2.59 1wyqA17 ASP 85 HB3 -0.07 -0.05 0.11 -0.04 2.70 2.65 1wyqA17 PRO 86 HA 0.29 0.11 0.43 -0.51 4.44 4.77 1wyqA17 PRO 86 HB2 -0.14 0.07 0.21 -0.04 2.28 2.38 1wyqA17 PRO 86 HB3 0.09 -0.05 0.21 -0.04 2.02 2.22 1wyqA17 PRO 86 HG2 0.00 0.06 0.04 -0.04 2.03 2.09 1wyqA17 PRO 86 HG3 -0.06 0.07 0.13 -0.04 2.03 2.12 1wyqA17 PRO 86 HD2 -0.05 0.14 0.24 -0.04 3.68 3.97 1wyqA17 PRO 86 HD3 -0.04 0.20 0.18 -0.04 3.65 3.95 1wyqA17 GLU 87 H 0.02 -0.14 -0.68 -0.55 8.60 7.26 1wyqA17 GLU 87 HA 0.12 0.27 0.92 -0.75 4.29 4.85 1wyqA17 GLU 87 HB2 0.05 -0.06 0.02 -0.04 2.09 2.06 1wyqA17 GLU 87 HB3 0.05 0.08 -0.03 -0.04 1.99 2.05 1wyqA17 GLU 87 HG2 0.27 -0.06 -0.30 -0.04 2.34 2.21 1wyqA17 GLU 87 HG3 0.12 0.02 -0.05 -0.04 2.34 2.40 1wyqA17 ASP 88 H -0.01 -0.14 -0.03 -0.55 8.40 7.68 1wyqA17 ASP 88 HA 0.01 0.16 0.45 -0.75 4.63 4.49 1wyqA17 ASP 88 HB2 -0.06 -0.15 0.18 -0.04 2.71 2.63 1wyqA17 ASP 88 HB3 -0.03 0.04 -0.00 -0.04 2.70 2.66 1wyqA17 VAL 89 H -0.00 0.26 -0.06 -0.55 8.24 7.89 1wyqA17 VAL 89 HA 0.05 0.01 0.45 -0.75 4.13 3.89 1wyqA17 VAL 89 HB 0.15 -0.00 0.10 -0.04 2.12 2.33 1wyqA17 VAL 89 HG13 0.24 0.01 -0.26 -0.04 0.97 0.93 1wyqA17 VAL 89 HG23 -0.08 -0.02 0.02 -0.04 0.95 0.83 1wyqA17 ASN 90 H 0.13 0.03 -0.17 -0.55 8.53 7.97 1wyqA17 ASN 90 HA 0.13 -0.01 0.38 -0.75 4.76 4.51 1wyqA17 ASN 90 HB2 0.11 0.04 0.07 -0.04 2.88 3.05 1wyqA17 ASN 90 HB3 0.14 0.03 0.10 -0.04 2.79 3.01 1wyqA17 ASN 90 HD21 0.09 -0.03 -0.06 -0.04 7.03 6.99 1wyqA17 ASN 90 HD22 0.08 -0.05 0.01 -0.04 7.74 7.74 1wyqA17 VAL 91 H 0.09 0.16 0.24 -0.55 8.24 8.18 1wyqA17 VAL 91 HA 0.05 0.02 0.37 -0.75 4.13 3.82 1wyqA17 VAL 91 HB 0.05 0.35 -0.24 -0.04 2.12 2.24 1wyqA17 VAL 91 HG13 0.06 -0.03 -0.30 -0.04 0.97 0.66 1wyqA17 VAL 91 HG23 0.04 -0.06 0.05 -0.04 0.95 0.94 1wyqA17 ASP 92 H 0.04 0.16 0.10 -0.55 8.40 8.15 1wyqA17 ASP 92 HA 0.04 0.05 0.40 -0.75 4.63 4.36 1wyqA17 ASP 92 HB2 0.03 -0.03 0.16 -0.04 2.71 2.83 1wyqA17 ASP 92 HB3 0.03 0.04 0.00 -0.04 2.70 2.73 1wyqA17 GLN 93 H 0.04 0.07 -0.19 -0.55 8.47 7.85 1wyqA17 GLN 93 HA 0.06 0.16 0.81 -0.75 4.36 4.64 1wyqA17 GLN 93 HB2 0.05 0.01 0.10 -0.04 2.15 2.27 1wyqA17 GLN 93 HB3 0.04 0.02 -0.06 -0.04 2.02 1.99 1wyqA17 GLN 93 HG2 0.03 -0.06 -0.00 -0.04 2.40 2.33 1wyqA17 GLN 93 HG3 0.03 0.02 0.15 -0.04 2.39 2.55 1wyqA17 GLN 93 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.93 1wyqA17 GLN 93 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 1wyqA17 PRO 94 HA 0.05 0.15 0.39 -0.51 4.44 4.53 1wyqA17 PRO 94 HB2 0.09 -0.10 -0.01 -0.04 2.28 2.22 1wyqA17 PRO 94 HB3 0.09 0.49 0.13 -0.04 2.02 2.69 1wyqA17 PRO 94 HG2 0.14 -0.17 0.04 -0.04 2.03 2.01 1wyqA17 PRO 94 HG3 0.15 0.07 0.03 -0.04 2.03 2.23 1wyqA17 PRO 94 HD2 0.10 -0.05 -0.03 -0.04 3.68 3.66 1wyqA17 PRO 94 HD3 0.09 0.43 -0.30 -0.04 3.65 3.83 1wyqA17 ASP 95 H 0.04 0.22 0.10 -0.55 8.40 8.21 1wyqA17 ASP 95 HA 0.03 0.16 0.65 -0.75 4.63 4.72 1wyqA17 ASP 95 HB2 0.01 0.09 0.21 -0.04 2.71 2.97 1wyqA17 ASP 95 HB3 0.00 -0.31 0.16 -0.04 2.70 2.51 1wyqA17 GLU 96 H 0.06 0.38 0.17 -0.55 8.60 8.67 1wyqA17 GLU 96 HA 0.11 0.41 0.33 -0.75 4.29 4.38 1wyqA17 GLU 96 HB2 0.15 -0.02 -0.02 -0.04 2.09 2.16 1wyqA17 GLU 96 HB3 0.14 -0.00 -0.05 -0.04 1.99 2.05 1wyqA17 GLU 96 HG2 0.03 -0.14 0.04 -0.04 2.34 2.23 1wyqA17 GLU 96 HG3 0.07 0.05 -0.00 -0.04 2.34 2.42 1wyqA17 LYS 97 H 0.00 0.09 -0.32 -0.55 8.42 7.64 1wyqA17 LYS 97 HA -0.09 0.11 0.48 -0.75 4.32 4.07 1wyqA17 LYS 97 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.86 1wyqA17 LYS 97 HB3 -0.03 0.08 -0.06 -0.04 1.79 1.74 1wyqA17 LYS 97 HG2 -0.02 0.06 0.00 -0.04 1.46 1.47 1wyqA17 LYS 97 HG3 -0.04 0.05 0.02 -0.04 1.46 1.44 1wyqA17 LYS 97 HD2 0.00 -0.07 0.02 -0.04 1.69 1.60 1wyqA17 LYS 97 HD3 -0.00 0.07 -0.01 -0.04 1.68 1.69 1wyqA17 LYS 97 HE2 -0.05 0.08 -0.08 -0.04 2.99 2.89 1wyqA17 LYS 97 HE3 -0.02 -0.22 -0.38 -0.04 2.99 2.33 1wyqA17 SER 98 H -0.02 0.08 -0.11 -0.55 8.46 7.86 1wyqA17 SER 98 HA -0.03 0.08 0.37 -0.75 4.49 4.15 1wyqA17 SER 98 HB2 -0.02 -0.06 0.15 -0.04 3.95 3.99 1wyqA17 SER 98 HB3 -0.02 0.04 0.02 -0.04 3.93 3.93 1wyqA17 ILE 99 H -0.07 0.22 -0.89 -0.55 8.25 6.96 1wyqA17 ILE 99 HA -0.08 0.09 0.78 -0.75 4.18 4.22 1wyqA17 ILE 99 HB -0.09 0.21 0.13 -0.04 1.89 2.10 1wyqA17 ILE 99 HG12 0.03 -0.06 -0.10 -0.04 1.49 1.32 1wyqA17 ILE 99 HG13 0.00 0.05 -0.21 -0.04 1.21 1.01 1wyqA17 ILE 99 HG23 -0.52 -0.06 -0.09 -0.04 0.93 0.23 1wyqA17 ILE 99 HD13 0.14 0.01 -0.15 -0.04 0.88 0.84 1wyqA17 ILE 100 H -0.22 0.60 0.18 -0.55 8.25 8.26 1wyqA17 ILE 100 HA -0.48 -0.01 0.38 -0.75 4.18 3.32 1wyqA17 ILE 100 HB -0.28 0.06 0.17 -0.04 1.89 1.80 1wyqA17 ILE 100 HG12 -2.06 -0.07 0.04 -0.04 1.49 -0.63 1wyqA17 ILE 100 HG13 -0.64 0.13 0.18 -0.04 1.21 0.83 1wyqA17 ILE 100 HG23 -0.37 -0.00 -0.04 -0.04 0.93 0.48 1wyqA17 ILE 100 HD13 -0.26 -0.05 -0.11 -0.04 0.88 0.42 1wyqA17 THR 101 H -0.11 0.35 -0.41 -0.55 8.28 7.55 1wyqA17 THR 101 HA -0.05 0.08 0.42 -0.75 4.39 4.09 1wyqA17 THR 101 HB -0.02 0.03 -0.02 -0.04 4.32 4.26 1wyqA17 THR 101 HG23 -0.03 -0.00 -0.03 -0.04 1.22 1.12 1wyqA17 TYR 102 H 0.05 0.21 -0.29 -0.55 8.29 7.70 1wyqA17 TYR 102 HA -0.02 0.11 0.47 -0.75 4.56 4.37 1wyqA17 TYR 102 HB2 -0.08 0.04 0.14 -0.04 3.06 3.11 1wyqA17 TYR 102 HB3 -0.07 0.03 0.22 -0.04 2.98 3.12 1wyqA17 TYR 102 HD2 -0.08 -0.03 -0.15 -0.04 7.15 6.85 1wyqA17 TYR 102 HE2 -0.07 -0.01 -0.06 -0.04 6.85 6.67 1wyqA17 VAL 103 H 0.09 0.46 0.05 -0.55 8.24 8.29 1wyqA17 VAL 103 HA -0.00 0.00 0.30 -0.75 4.13 3.68 1wyqA17 VAL 103 HB -0.63 -0.01 0.06 -0.04 2.12 1.50 1wyqA17 VAL 103 HG13 -0.20 0.10 -0.08 -0.04 0.97 0.74 1wyqA17 VAL 103 HG23 0.19 -0.02 -0.04 -0.04 0.95 1.05 1wyqA17 ALA 104 H 0.00 0.19 -1.08 -0.55 8.40 6.96 1wyqA17 ALA 104 HA 0.06 -0.06 0.34 -0.75 4.34 3.93 1wyqA17 ALA 104 HB3 0.06 0.05 0.07 -0.04 1.41 1.55 1wyqA17 THR 105 H 0.05 0.71 -0.09 -0.55 8.28 8.41 1wyqA17 THR 105 HA 0.15 -0.00 0.40 -0.75 4.39 4.18 1wyqA17 THR 105 HB 0.00 -0.03 0.01 -0.04 4.32 4.26 1wyqA17 THR 105 HG23 -0.10 0.02 0.12 -0.04 1.22 1.21 1wyqA17 TYR 106 H 0.46 0.24 -0.28 -0.55 8.29 8.15 1wyqA17 TYR 106 HA 0.28 0.00 0.30 -0.75 4.56 4.39 1wyqA17 TYR 106 HB2 0.46 0.28 0.15 -0.04 3.06 3.91 1wyqA17 TYR 106 HB3 0.75 0.01 -0.05 -0.04 2.98 3.64 1wyqA17 TYR 106 HD2 0.34 -0.03 -0.04 -0.04 7.15 7.39 1wyqA17 TYR 106 HE2 0.34 0.00 -0.03 -0.04 6.85 7.13 1wyqA17 TYR 107 H 0.17 0.30 -0.33 -0.55 8.29 7.88 1wyqA17 TYR 107 HA -1.33 0.06 0.41 -0.75 4.56 2.94 1wyqA17 TYR 107 HB2 -1.26 -0.05 0.06 -0.04 3.06 1.77 1wyqA17 TYR 107 HB3 -0.47 0.14 0.20 -0.04 2.98 2.81 1wyqA17 TYR 107 HD2 -1.68 -0.00 0.00 -0.04 7.15 5.43 1wyqA17 TYR 107 HE2 -0.49 0.02 -0.03 -0.04 6.85 6.31 1wyqA17 HIS 108 H 0.00 0.43 0.07 -0.55 8.41 8.36 1wyqA17 HIS 108 HA -0.43 0.02 0.36 -0.75 4.63 3.82 1wyqA17 HIS 108 HB2 0.01 -0.00 0.17 -0.04 3.26 3.40 1wyqA17 HIS 108 HB3 -0.05 0.00 0.00 -0.04 3.20 3.11 1wyqA17 HIS 108 HD2 0.08 0.09 -0.10 -0.04 6.97 7.00 1wyqA17 HIS 108 HE1 0.10 0.05 0.00 -0.04 7.75 7.86 1wyqA17 TYR 109 H 0.18 0.57 -0.02 -0.55 8.29 8.48 1wyqA17 TYR 109 HA -0.09 -0.02 0.31 -0.75 4.56 4.01 1wyqA17 TYR 109 HB2 -0.09 -0.07 0.03 -0.04 3.06 2.89 1wyqA17 TYR 109 HB3 -0.10 0.06 0.08 -0.04 2.98 2.97 1wyqA17 TYR 109 HD2 -0.54 -0.01 -0.08 -0.04 7.15 6.48 1wyqA17 TYR 109 HE2 -0.57 0.05 -0.07 -0.04 6.85 6.22 1wyqA17 PHE 110 H 0.29 0.38 -0.11 -0.55 8.34 8.35 1wyqA17 PHE 110 HA -0.12 -0.05 0.36 -0.75 4.62 4.06 1wyqA17 PHE 110 HB2 0.12 0.28 0.22 -0.04 3.15 3.73 1wyqA17 PHE 110 HB3 0.03 -0.02 -0.02 -0.04 3.06 3.00 1wyqA17 PHE 110 HD2 0.10 0.13 0.08 -0.04 7.28 7.54 1wyqA17 PHE 110 HE2 0.05 -0.05 -0.02 -0.04 7.38 7.32 1wyqA17 PHE 110 HZ 0.17 -0.06 0.00 -0.04 7.32 7.38 1wyqA17 SER 111 H -0.16 0.60 -0.26 -0.55 8.46 8.09 1wyqA17 SER 111 HA -0.12 -0.04 0.36 -0.75 4.49 3.93 1wyqA17 SER 111 HB2 -0.86 0.08 0.08 -0.04 3.95 3.21 1wyqA17 SER 111 HB3 -0.37 0.04 0.15 -0.04 3.93 3.72 1wyqA17 LYS 112 H -0.17 0.66 -0.08 -0.55 8.42 8.28 1wyqA17 LYS 112 HA -0.10 -0.12 0.34 -0.75 4.32 3.68 1wyqA17 LYS 112 HB2 -0.26 0.27 0.16 -0.04 1.87 2.00 1wyqA17 LYS 112 HB3 -0.15 -0.13 -0.02 -0.04 1.79 1.45 1wyqA17 LYS 112 HG2 -0.10 0.16 0.00 -0.04 1.46 1.48 1wyqA17 LYS 112 HG3 -0.11 -0.10 -0.02 -0.04 1.46 1.19 1wyqA17 LYS 112 HD2 -0.07 -0.04 0.01 -0.04 1.69 1.55 1wyqA17 LYS 112 HD3 -0.06 -0.01 -0.00 -0.04 1.68 1.57 1wyqA17 LYS 112 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1wyqA17 LYS 112 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.85 1wyqA17 MET 113 H -0.19 0.28 -0.33 -0.55 8.47 7.69 1wyqA17 MET 113 HA -0.11 -0.09 0.36 -0.75 4.52 3.93 1wyqA17 MET 113 HB2 -0.04 0.35 0.15 -0.04 2.15 2.57 1wyqA17 MET 113 HB3 -0.03 -0.11 0.08 -0.04 2.03 1.92 1wyqA17 MET 113 HG2 -0.33 -0.00 0.02 -0.04 2.63 2.28 1wyqA17 MET 113 HG3 -0.19 -0.04 0.03 -0.04 2.56 2.31 1wyqA17 MET 113 HE3 -0.16 -0.01 -0.06 -0.04 2.10 1.84 1wyqA17 LYS 114 H -0.04 0.04 0.19 -0.55 8.42 8.06 1wyqA17 LYS 114 HA -0.01 -0.04 0.37 -0.75 4.32 3.89 1wyqA17 LYS 114 HB2 -0.00 0.34 -0.01 -0.04 1.87 2.16 1wyqA17 LYS 114 HB3 0.00 -0.08 0.24 -0.04 1.79 1.91 1wyqA17 LYS 114 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 1wyqA17 LYS 114 HG3 0.01 -0.05 -0.15 -0.04 1.46 1.24 1wyqA17 LYS 114 HD2 0.03 0.07 -0.04 -0.04 1.69 1.70 1wyqA17 LYS 114 HD3 0.02 -0.04 0.02 -0.04 1.68 1.63 1wyqA17 LYS 114 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 1wyqA17 LYS 114 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 1wyqA17 ALA 115 H -0.03 0.09 -0.01 -0.55 8.40 7.90 1wyqA17 ALA 115 HA -0.02 0.14 0.88 -0.75 4.34 4.59 1wyqA17 ALA 115 HB3 -0.04 0.04 0.06 -0.04 1.41 1.44 1wyqA17 LEU 116 H -0.02 0.11 0.15 -0.55 8.37 8.06 1wyqA17 LEU 116 HA -0.01 0.04 0.36 -0.75 4.35 3.98 1wyqA17 LEU 116 HB2 -0.02 -0.05 0.17 -0.04 1.64 1.71 1wyqA17 LEU 116 HB3 -0.01 0.00 -0.01 -0.04 1.64 1.57 1wyqA17 LEU 116 HG -0.01 -0.02 0.06 -0.04 1.64 1.63 1wyqA17 LEU 116 HD13 -0.01 0.01 0.04 -0.04 0.93 0.92 1wyqA17 LEU 116 HD23 -0.01 0.00 0.07 -0.04 0.89 0.91 1wyqA17 ALA 117 H -0.03 -0.02 -0.18 -0.55 8.40 7.63 1wyqA17 ALA 117 HA -0.02 -0.04 0.37 -0.75 4.34 3.89 1wyqA17 ALA 117 HB3 -0.04 0.02 0.00 -0.04 1.41 1.35 1wyqA17 VAL 118 H -0.02 0.04 0.21 -0.55 8.24 7.92 1wyqA17 VAL 118 HA -0.02 0.22 0.95 -0.75 4.13 4.52 1wyqA17 VAL 118 HB -0.02 -0.08 0.12 -0.04 2.12 2.10 1wyqA17 VAL 118 HG13 -0.01 -0.03 0.04 -0.04 0.97 0.92 1wyqA17 VAL 118 HG23 -0.01 0.02 0.00 -0.04 0.95 0.92 1wyqA17 GLU 119 H -0.03 0.22 0.23 -0.55 8.60 8.48 1wyqA17 GLU 119 HA -0.03 0.14 0.89 -0.75 4.29 4.54 1wyqA17 GLU 119 HB2 -0.05 0.03 0.04 -0.04 2.09 2.07 1wyqA17 GLU 119 HB3 -0.04 -0.06 0.10 -0.04 1.99 1.95 1wyqA17 GLU 119 HG2 -0.06 -0.00 -0.43 -0.04 2.34 1.80 1wyqA17 GLU 119 HG3 -0.10 0.01 -0.09 -0.04 2.34 2.12 1wyqA17 GLY 120 H -0.02 0.07 0.12 -0.55 8.43 8.05 1wyqA17 GLY 120 HA2 -0.01 0.08 0.43 -0.51 4.01 4.00 1wyqA17 GLY 120 HA3 -0.01 0.01 0.40 -0.51 4.01 3.90 1wyqA17 LYS 121 H -0.00 0.18 0.21 -0.55 8.42 8.26 1wyqA17 LYS 121 HA 0.00 0.16 0.83 -0.75 4.32 4.55 1wyqA17 LYS 121 HB2 -0.00 0.02 -0.11 -0.04 1.87 1.74 1wyqA17 LYS 121 HB3 0.00 0.02 0.04 -0.04 1.79 1.80 1wyqA17 LYS 121 HG2 0.01 0.18 0.09 -0.04 1.46 1.69 1wyqA17 LYS 121 HG3 0.01 -0.04 0.17 -0.04 1.46 1.56 1wyqA17 LYS 121 HD2 0.00 0.01 0.03 -0.04 1.69 1.70 1wyqA17 LYS 121 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1wyqA17 LYS 121 HE2 0.01 0.04 0.04 -0.04 2.99 3.04 1wyqA17 LYS 121 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 1wyqA17 SER 122 H 0.01 0.11 0.15 -0.55 8.46 8.17 1wyqA17 SER 122 HA 0.01 0.17 0.65 -0.75 4.49 4.56 1wyqA17 SER 122 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 1wyqA17 SER 122 HB3 0.02 -0.08 0.07 -0.04 3.93 3.90 1wyqA17 GLY 123 H 0.01 0.12 0.05 -0.55 8.43 8.07 1wyqA17 GLY 123 HA2 0.01 0.27 0.91 -0.51 4.01 4.68 1wyqA17 GLY 123 HA3 0.01 -0.01 0.33 -0.51 4.01 3.84 1wyqA17 PRO 124 HA 0.02 -0.00 0.45 -0.51 4.44 4.39 1wyqA17 PRO 124 HB2 0.01 -0.00 0.04 -0.04 2.28 2.29 1wyqA17 PRO 124 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 1wyqA17 PRO 124 HG2 0.01 0.04 0.13 -0.04 2.03 2.17 1wyqA17 PRO 124 HG3 0.01 0.05 0.05 -0.04 2.03 2.09 1wyqA17 PRO 124 HD2 0.01 0.21 0.14 -0.04 3.68 4.00 1wyqA17 PRO 124 HD3 0.01 0.04 -0.38 -0.04 3.65 3.28 1wyqA17 SER 125 H 0.01 0.15 0.15 -0.55 8.46 8.23 1wyqA17 SER 125 HA 0.01 0.25 0.84 -0.75 4.49 4.84 1wyqA17 SER 125 HB2 0.01 -0.02 0.14 -0.04 3.95 4.04 1wyqA17 SER 125 HB3 0.01 0.07 -0.07 -0.04 3.93 3.89 1wyqA17 SER 126 H 0.01 0.12 -0.22 -0.55 8.46 7.82 1wyqA17 SER 126 HA 0.01 0.06 0.54 -0.75 4.49 4.35 1wyqA17 SER 126 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1wyqA17 SER 126 HB3 0.01 0.03 0.04 -0.04 3.93 3.98 1wyqA17 GLY 127 H 0.01 0.14 0.10 -0.55 8.43 8.13 1wyqA17 GLY 127 HA2 0.01 0.02 0.15 -0.51 4.01 3.68 1wyqA17 GLY 127 HA3 0.01 0.27 0.71 -0.51 4.01 4.48