============================================================================= 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 7.204 -1.376 -5.889 -99.200 -91.000 TRP6 15 1.020 5.227 -1.991 -4.757 -99.200 -91.000 TYR 23 0.840 -5.522 1.659 -10.775 -99.200 -91.000 HIS 29 0.900 4.149 15.200 -5.200 -99.200 -91.000 PHE 31 1.000 6.001 7.441 0.888 -99.200 -91.000 TRP 35 1.040 0.251 6.207 1.364 -99.200 -91.000 TRP6 35 1.020 0.640 4.148 0.280 -99.200 -91.000 PHE 41 1.000 -2.132 1.924 2.706 -99.200 -91.000 HIS 46 0.900 -8.424 -2.958 -8.922 -99.200 -91.000 HIS 48 0.900 0.679 -5.287 -6.792 -99.200 -91.000 PHE 55 1.000 -8.560 2.506 -7.070 -99.200 -91.000 HIS 64 0.900 -13.147 3.788 9.904 -99.200 -91.000 TYR 65 0.840 -16.029 -1.280 3.134 -99.200 -91.000 PHE 71 1.000 -4.813 -0.113 6.886 -99.200 -91.000 TYR 102 0.840 0.243 -1.757 6.622 -99.200 -91.000 TYR 106 0.840 -0.026 -3.483 1.352 -99.200 -91.000 TYR 107 0.840 10.178 -3.353 -2.772 -99.200 -91.000 HIS 108 0.900 11.418 -5.390 1.952 -99.200 -91.000 TYR 109 0.840 2.937 -11.157 -0.046 -99.200 -91.000 PHE 110 1.000 1.822 -8.262 -4.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wyqA16 GLY 1 HA2 0.11 -0.08 0.18 -0.51 4.01 3.71 1wyqA16 GLY 1 HA3 0.09 -0.05 0.21 -0.51 4.01 3.75 1wyqA16 SER 2 H 0.10 0.05 0.08 -0.55 8.46 8.15 1wyqA16 SER 2 HA 0.03 0.10 0.52 -0.75 4.49 4.39 1wyqA16 SER 2 HB2 0.06 0.04 -0.02 -0.04 3.95 3.99 1wyqA16 SER 2 HB3 0.16 0.01 0.10 -0.04 3.93 4.16 1wyqA16 SER 3 H 0.03 0.23 0.19 -0.55 8.46 8.36 1wyqA16 SER 3 HA 0.04 0.05 0.91 -0.75 4.49 4.73 1wyqA16 SER 3 HB2 0.04 0.07 0.21 -0.04 3.95 4.23 1wyqA16 SER 3 HB3 0.03 -0.06 0.08 -0.04 3.93 3.94 1wyqA16 GLY 4 H 0.03 0.14 0.12 -0.55 8.43 8.17 1wyqA16 GLY 4 HA2 0.02 0.15 0.49 -0.51 4.01 4.15 1wyqA16 GLY 4 HA3 0.02 0.01 0.29 -0.51 4.01 3.82 1wyqA16 SER 5 H 0.02 -0.07 0.01 -0.55 8.46 7.87 1wyqA16 SER 5 HA 0.01 0.25 0.81 -0.75 4.49 4.81 1wyqA16 SER 5 HB2 0.01 0.03 -0.02 -0.04 3.95 3.94 1wyqA16 SER 5 HB3 0.01 0.03 0.01 -0.04 3.93 3.94 1wyqA16 SER 6 H 0.02 -0.04 0.05 -0.55 8.46 7.94 1wyqA16 SER 6 HA 0.02 0.04 0.38 -0.75 4.49 4.17 1wyqA16 SER 6 HB2 0.03 0.00 0.10 -0.04 3.95 4.04 1wyqA16 SER 6 HB3 0.02 -0.00 -0.00 -0.04 3.93 3.91 1wyqA16 GLY 7 H 0.02 0.12 0.10 -0.55 8.43 8.13 1wyqA16 GLY 7 HA2 0.03 0.27 0.87 -0.51 4.01 4.67 1wyqA16 GLY 7 HA3 0.02 0.05 0.38 -0.51 4.01 3.94 1wyqA16 ALA 8 H 0.03 0.25 -0.22 -0.55 8.40 7.92 1wyqA16 ALA 8 HA 0.01 0.21 0.92 -0.75 4.34 4.73 1wyqA16 ALA 8 HB3 0.01 0.01 0.01 -0.04 1.41 1.39 1wyqA16 LYS 9 H -0.01 0.18 0.12 -0.55 8.42 8.16 1wyqA16 LYS 9 HA -0.04 0.00 0.31 -0.75 4.32 3.84 1wyqA16 LYS 9 HB2 -0.24 -0.02 0.16 -0.04 1.87 1.73 1wyqA16 LYS 9 HB3 -0.11 0.00 0.04 -0.04 1.79 1.69 1wyqA16 LYS 9 HG2 0.14 0.32 -0.21 -0.04 1.46 1.67 1wyqA16 LYS 9 HG3 0.07 -0.02 -0.04 -0.04 1.46 1.43 1wyqA16 LYS 9 HD2 -0.02 -0.02 -0.15 -0.04 1.69 1.46 1wyqA16 LYS 9 HD3 0.03 -0.24 -0.62 -0.04 1.68 0.81 1wyqA16 LYS 9 HE2 0.10 0.14 -0.12 -0.04 2.99 3.06 1wyqA16 LYS 9 HE3 0.09 -0.02 -0.09 -0.04 2.99 2.93 1wyqA16 ASP 10 H 0.04 -0.01 -0.63 -0.55 8.40 7.25 1wyqA16 ASP 10 HA 0.12 0.23 0.75 -0.75 4.63 4.99 1wyqA16 ASP 10 HB2 0.04 0.03 -0.09 -0.04 2.71 2.65 1wyqA16 ASP 10 HB3 0.05 0.14 -0.05 -0.04 2.70 2.80 1wyqA16 ALA 11 H 0.02 0.13 0.02 -0.55 8.40 8.03 1wyqA16 ALA 11 HA 0.03 0.12 0.29 -0.75 4.34 4.03 1wyqA16 ALA 11 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 1wyqA16 LEU 12 H 0.02 -0.05 -0.70 -0.55 8.37 7.10 1wyqA16 LEU 12 HA -0.01 0.12 0.45 -0.75 4.35 4.16 1wyqA16 LEU 12 HB2 -0.08 -0.00 -0.01 -0.04 1.64 1.51 1wyqA16 LEU 12 HB3 0.10 -0.00 -0.03 -0.04 1.64 1.66 1wyqA16 LEU 12 HG 0.34 -0.01 -0.25 -0.04 1.64 1.67 1wyqA16 LEU 12 HD13 -0.10 0.02 -0.05 -0.04 0.93 0.75 1wyqA16 LEU 12 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.69 1wyqA16 LEU 13 H 0.36 0.18 -0.16 -0.55 8.37 8.21 1wyqA16 LEU 13 HA 0.37 -0.05 0.29 -0.75 4.35 4.21 1wyqA16 LEU 13 HB2 0.45 0.10 0.18 -0.04 1.64 2.33 1wyqA16 LEU 13 HB3 0.16 0.05 0.17 -0.04 1.64 1.98 1wyqA16 LEU 13 HG -0.07 0.04 -0.18 -0.04 1.64 1.39 1wyqA16 LEU 13 HD13 -0.65 0.02 -0.25 -0.04 0.93 0.01 1wyqA16 LEU 13 HD23 -0.06 -0.00 -0.03 -0.04 0.89 0.75 1wyqA16 LEU 14 H 0.14 0.51 -0.41 -0.55 8.37 8.07 1wyqA16 LEU 14 HA 0.05 0.04 0.38 -0.75 4.35 4.07 1wyqA16 LEU 14 HB2 0.05 -0.03 -0.02 -0.04 1.64 1.61 1wyqA16 LEU 14 HB3 0.10 0.10 -0.00 -0.04 1.64 1.80 1wyqA16 LEU 14 HG 0.07 0.02 -0.29 -0.04 1.64 1.40 1wyqA16 LEU 14 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1wyqA16 LEU 14 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.84 1wyqA16 TRP 15 H 0.30 0.35 -0.16 -0.55 7.97 7.91 1wyqA16 TRP 15 HA 0.07 0.03 0.39 -0.75 4.62 4.35 1wyqA16 TRP 15 HB2 -0.04 0.10 0.22 -0.04 3.23 3.48 1wyqA16 TRP 15 HB3 0.10 -0.03 0.22 -0.04 3.23 3.48 1wyqA16 TRP 15 HD1 0.15 0.01 0.01 -0.04 7.22 7.35 1wyqA16 TRP 15 HE1 0.23 0.07 -0.03 -0.04 10.20 10.42 1wyqA16 TRP 15 HE3 0.31 -0.05 -0.12 -0.04 7.59 7.69 1wyqA16 TRP 15 HZ2 0.05 0.10 -0.05 -0.04 7.44 7.50 1wyqA16 TRP 15 HZ3 0.49 -0.06 -0.13 -0.04 7.13 7.39 1wyqA16 TRP 15 HH2 0.40 0.05 -0.18 -0.04 7.19 7.42 1wyqA16 CYS 16 H 0.54 0.44 -0.08 -0.55 8.50 8.85 1wyqA16 CYS 16 HA 0.03 0.01 0.36 -0.75 4.58 4.23 1wyqA16 CYS 16 HB2 0.62 -0.00 0.03 -0.04 2.97 3.57 1wyqA16 CYS 16 HB3 0.19 0.09 -0.01 -0.04 2.97 3.20 1wyqA16 GLN 17 H 0.06 0.45 -0.34 -0.55 8.47 8.10 1wyqA16 GLN 17 HA -0.07 -0.12 0.36 -0.75 4.36 3.77 1wyqA16 GLN 17 HB2 -0.00 0.14 0.20 -0.04 2.15 2.44 1wyqA16 GLN 17 HB3 -0.04 -0.06 -0.00 -0.04 2.02 1.88 1wyqA16 GLN 17 HG2 -0.07 -0.29 0.05 -0.04 2.40 2.05 1wyqA16 GLN 17 HG3 -0.04 0.24 0.15 -0.04 2.39 2.69 1wyqA16 GLN 17 HE21 -0.10 0.01 -0.34 -0.04 6.97 6.50 1wyqA16 GLN 17 HE22 -0.17 -0.11 -0.04 -0.04 7.69 7.34 1wyqA16 MET 18 H -0.08 0.52 -0.28 -0.55 8.47 8.08 1wyqA16 MET 18 HA -0.09 0.02 0.53 -0.75 4.52 4.23 1wyqA16 MET 18 HB2 -0.18 0.15 0.23 -0.04 2.15 2.32 1wyqA16 MET 18 HB3 -0.13 -0.04 0.00 -0.04 2.03 1.83 1wyqA16 MET 18 HG2 -0.04 -0.06 -0.01 -0.04 2.63 2.48 1wyqA16 MET 18 HG3 -0.01 0.13 -0.04 -0.04 2.56 2.59 1wyqA16 MET 18 HE3 0.05 -0.00 -0.04 -0.04 2.10 2.06 1wyqA16 LYS 19 H -0.35 0.52 0.07 -0.55 8.42 8.10 1wyqA16 LYS 19 HA -0.24 0.08 0.44 -0.75 4.32 3.85 1wyqA16 LYS 19 HB2 -0.36 -0.07 0.12 -0.04 1.87 1.52 1wyqA16 LYS 19 HB3 -0.30 0.01 0.03 -0.04 1.79 1.49 1wyqA16 LYS 19 HG2 -1.24 0.23 0.00 -0.04 1.46 0.42 1wyqA16 LYS 19 HG3 -1.48 -0.06 -0.04 -0.04 1.46 -0.16 1wyqA16 LYS 19 HD2 -0.26 0.04 -0.01 -0.04 1.69 1.41 1wyqA16 LYS 19 HD3 -0.41 -0.04 -0.10 -0.04 1.68 1.09 1wyqA16 LYS 19 HE2 -0.23 -0.00 -0.03 -0.04 2.99 2.68 1wyqA16 LYS 19 HE3 -1.55 -0.05 -0.02 -0.04 2.99 1.32 1wyqA16 THR 20 H -0.15 0.62 -0.00 -0.55 8.28 8.20 1wyqA16 THR 20 HA 0.05 0.04 0.29 -0.75 4.39 4.01 1wyqA16 THR 20 HB -0.07 -0.12 -0.05 -0.04 4.32 4.03 1wyqA16 THR 20 HG23 -0.15 -0.06 -0.05 -0.04 1.22 0.93 1wyqA16 ALA 21 H -0.12 0.09 -1.08 -0.55 8.40 6.74 1wyqA16 ALA 21 HA -0.10 -0.11 0.31 -0.75 4.34 3.69 1wyqA16 ALA 21 HB3 -0.11 0.02 0.14 -0.04 1.41 1.42 1wyqA16 GLY 22 H -0.12 0.09 0.08 -0.55 8.43 7.93 1wyqA16 GLY 22 HA2 -0.17 -0.06 0.36 -0.51 4.01 3.63 1wyqA16 GLY 22 HA3 -0.35 0.25 0.88 -0.51 4.01 4.28 1wyqA16 TYR 23 H -0.30 0.59 -0.20 -0.55 8.29 7.83 1wyqA16 TYR 23 HA -0.05 0.08 0.53 -0.75 4.56 4.37 1wyqA16 TYR 23 HB2 -0.21 0.04 0.07 -0.04 3.06 2.92 1wyqA16 TYR 23 HB3 -0.13 -0.13 -0.07 -0.04 2.98 2.60 1wyqA16 TYR 23 HD2 -0.19 0.05 0.01 -0.04 7.15 6.98 1wyqA16 TYR 23 HE2 -0.11 0.03 -0.04 -0.04 6.85 6.69 1wyqA16 PRO 24 HA 0.02 0.13 0.44 -0.51 4.44 4.52 1wyqA16 PRO 24 HB2 0.03 -0.00 -0.01 -0.04 2.28 2.26 1wyqA16 PRO 24 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 1wyqA16 PRO 24 HG2 0.09 -0.03 0.10 -0.04 2.03 2.14 1wyqA16 PRO 24 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 1wyqA16 PRO 24 HD2 0.18 0.04 0.25 -0.04 3.68 4.10 1wyqA16 PRO 24 HD3 0.04 0.38 0.34 -0.04 3.65 4.37 1wyqA16 ASN 25 H 0.14 0.14 -0.16 -0.55 8.53 8.11 1wyqA16 ASN 25 HA 0.04 0.15 0.55 -0.75 4.76 4.74 1wyqA16 ASN 25 HB2 0.19 0.03 -0.01 -0.04 2.88 3.04 1wyqA16 ASN 25 HB3 0.04 -0.04 0.11 -0.04 2.79 2.86 1wyqA16 ASN 25 HD21 0.09 0.05 -0.02 -0.04 7.03 7.11 1wyqA16 ASN 25 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 1wyqA16 VAL 26 H 0.05 0.34 -0.95 -0.55 8.24 7.14 1wyqA16 VAL 26 HA -0.03 0.07 0.77 -0.75 4.13 4.19 1wyqA16 VAL 26 HB 0.01 0.22 -0.08 -0.04 2.12 2.23 1wyqA16 VAL 26 HG13 -0.16 -0.03 -0.13 -0.04 0.97 0.60 1wyqA16 VAL 26 HG23 -0.11 -0.05 -0.39 -0.04 0.95 0.36 1wyqA16 ASN 27 H -0.15 0.12 -0.02 -0.55 8.53 7.93 1wyqA16 ASN 27 HA -0.08 0.11 0.41 -0.75 4.76 4.45 1wyqA16 ASN 27 HB2 -0.05 0.20 -0.43 -0.04 2.88 2.56 1wyqA16 ASN 27 HB3 -0.06 -0.11 0.01 -0.04 2.79 2.58 1wyqA16 ASN 27 HD21 -0.03 0.28 0.14 -0.04 7.03 7.38 1wyqA16 ASN 27 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.65 1wyqA16 VAL 28 H -0.12 0.28 -0.03 -0.55 8.24 7.82 1wyqA16 VAL 28 HA -0.30 0.09 0.79 -0.75 4.13 3.97 1wyqA16 VAL 28 HB -0.11 0.07 0.11 -0.04 2.12 2.15 1wyqA16 VAL 28 HG13 -0.12 0.04 -0.03 -0.04 0.97 0.81 1wyqA16 VAL 28 HG23 -0.32 -0.01 -0.25 -0.04 0.95 0.33 1wyqA16 HIS 29 H -0.05 0.27 -0.13 -0.55 8.41 7.95 1wyqA16 HIS 29 HA -0.10 0.23 0.71 -0.75 4.63 4.71 1wyqA16 HIS 29 HB2 -0.07 0.03 -0.07 -0.04 3.26 3.11 1wyqA16 HIS 29 HB3 -0.07 -0.03 -0.04 -0.04 3.20 3.02 1wyqA16 HIS 29 HD2 -0.04 0.03 -0.04 -0.04 6.97 6.88 1wyqA16 HIS 29 HE1 -0.01 -0.04 -0.00 -0.04 7.75 7.66 1wyqA16 ASN 30 H -0.08 0.06 0.06 -0.55 8.53 8.03 1wyqA16 ASN 30 HA -0.05 0.35 0.75 -0.75 4.76 5.05 1wyqA16 ASN 30 HB2 0.10 -0.28 0.16 -0.04 2.88 2.82 1wyqA16 ASN 30 HB3 0.10 0.18 0.02 -0.04 2.79 3.04 1wyqA16 ASN 30 HD21 -0.01 0.12 -0.09 -0.04 7.03 7.01 1wyqA16 ASN 30 HD22 0.09 0.11 -0.26 -0.04 7.74 7.64 1wyqA16 PHE 31 H 0.21 0.27 0.12 -0.55 8.34 8.39 1wyqA16 PHE 31 HA 0.58 0.22 0.86 -0.75 4.62 5.52 1wyqA16 PHE 31 HB2 0.10 0.06 0.11 -0.04 3.15 3.38 1wyqA16 PHE 31 HB3 0.04 -0.04 0.28 -0.04 3.06 3.30 1wyqA16 PHE 31 HD2 0.13 0.00 -0.02 -0.04 7.28 7.35 1wyqA16 PHE 31 HE2 0.23 0.14 -0.02 -0.04 7.38 7.69 1wyqA16 PHE 31 HZ 0.16 -0.10 -0.04 -0.04 7.32 7.29 1wyqA16 THR 32 H 0.24 0.01 -0.11 -0.55 8.28 7.87 1wyqA16 THR 32 HA 0.20 0.24 0.87 -0.75 4.39 4.94 1wyqA16 THR 32 HB 0.10 0.16 0.03 -0.04 4.32 4.58 1wyqA16 THR 32 HG23 0.13 -0.02 -0.17 -0.04 1.22 1.12 1wyqA16 THR 33 H 0.11 0.15 0.15 -0.55 8.28 8.14 1wyqA16 THR 33 HA 0.08 0.24 0.70 -0.75 4.39 4.65 1wyqA16 THR 33 HB 0.02 0.06 0.22 -0.04 4.32 4.58 1wyqA16 THR 33 HG23 0.04 0.05 0.10 -0.04 1.22 1.37 1wyqA16 SER 34 H 0.16 -0.08 -0.62 -0.55 8.46 7.38 1wyqA16 SER 34 HA -0.16 0.31 0.78 -0.75 4.49 4.67 1wyqA16 SER 34 HB2 -0.02 -0.03 -0.13 -0.04 3.95 3.73 1wyqA16 SER 34 HB3 -0.69 0.05 0.02 -0.04 3.93 3.28 1wyqA16 TRP 35 H 0.31 0.10 -0.21 -0.55 7.97 7.62 1wyqA16 TRP 35 HA -0.20 0.10 0.82 -0.75 4.62 4.59 1wyqA16 TRP 35 HB2 0.03 0.11 -0.12 -0.04 3.23 3.21 1wyqA16 TRP 35 HB3 -0.56 0.00 0.02 -0.04 3.23 2.65 1wyqA16 TRP 35 HD1 0.04 -0.17 -0.30 -0.04 7.22 6.75 1wyqA16 TRP 35 HE1 0.07 0.17 0.06 -0.04 10.20 10.46 1wyqA16 TRP 35 HE3 -3.19 -0.06 -0.07 -0.04 7.59 4.22 1wyqA16 TRP 35 HZ2 0.27 0.05 -0.10 -0.04 7.44 7.62 1wyqA16 TRP 35 HZ3 -0.07 0.04 -0.15 -0.04 7.13 6.91 1wyqA16 TRP 35 HH2 0.24 0.05 -0.10 -0.04 7.19 7.35 1wyqA16 ARG 36 H 0.17 0.04 -0.12 -0.55 8.46 7.99 1wyqA16 ARG 36 HA 0.16 0.16 0.24 -0.75 4.34 4.14 1wyqA16 ARG 36 HB2 0.10 0.22 0.22 -0.04 1.90 2.41 1wyqA16 ARG 36 HB3 0.07 -0.06 0.06 -0.04 1.80 1.83 1wyqA16 ARG 36 HG2 0.06 -0.04 -0.26 -0.04 1.67 1.38 1wyqA16 ARG 36 HG3 0.06 -0.14 0.15 -0.04 1.67 1.70 1wyqA16 ARG 36 HD2 0.04 0.31 -0.12 -0.04 3.22 3.40 1wyqA16 ARG 36 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.13 1wyqA16 ASP 37 H 0.04 0.02 -0.57 -0.55 8.40 7.35 1wyqA16 ASP 37 HA 0.04 0.13 0.50 -0.75 4.63 4.55 1wyqA16 ASP 37 HB2 -0.00 0.06 -0.01 -0.04 2.71 2.71 1wyqA16 ASP 37 HB3 -0.02 -0.12 -0.05 -0.04 2.70 2.47 1wyqA16 GLY 38 H 0.06 0.00 -0.36 -0.55 8.43 7.59 1wyqA16 GLY 38 HA2 0.26 0.05 0.26 -0.51 4.01 4.06 1wyqA16 GLY 38 HA3 0.10 0.26 0.66 -0.51 4.01 4.52 1wyqA16 LEU 39 H 0.00 0.22 -0.44 -0.55 8.37 7.60 1wyqA16 LEU 39 HA 0.04 0.09 0.23 -0.75 4.35 3.96 1wyqA16 LEU 39 HB2 -0.02 -0.08 0.04 -0.04 1.64 1.54 1wyqA16 LEU 39 HB3 0.18 0.09 -0.12 -0.04 1.64 1.75 1wyqA16 LEU 39 HG -0.09 -0.01 0.00 -0.04 1.64 1.51 1wyqA16 LEU 39 HD13 -0.07 0.02 -0.02 -0.04 0.93 0.82 1wyqA16 LEU 39 HD23 -0.55 0.03 -0.12 -0.04 0.89 0.21 1wyqA16 ALA 40 H -0.17 0.07 -0.35 -0.55 8.40 7.41 1wyqA16 ALA 40 HA -0.32 0.08 0.29 -0.75 4.34 3.62 1wyqA16 ALA 40 HB3 -1.14 0.01 0.01 -0.04 1.41 0.25 1wyqA16 PHE 41 H -0.06 0.22 -0.12 -0.55 8.34 7.83 1wyqA16 PHE 41 HA 0.46 0.02 0.44 -0.75 4.62 4.79 1wyqA16 PHE 41 HB2 0.08 0.16 0.13 -0.04 3.15 3.49 1wyqA16 PHE 41 HB3 0.24 -0.01 0.00 -0.04 3.06 3.24 1wyqA16 PHE 41 HD2 0.18 0.04 0.02 -0.04 7.28 7.48 1wyqA16 PHE 41 HE2 -0.03 0.00 -0.06 -0.04 7.38 7.26 1wyqA16 PHE 41 HZ -0.23 -0.04 -0.06 -0.04 7.32 6.96 1wyqA16 ASN 42 H 0.24 0.47 -0.20 -0.55 8.53 8.49 1wyqA16 ASN 42 HA 0.22 -0.00 0.41 -0.75 4.76 4.63 1wyqA16 ASN 42 HB2 0.16 0.08 0.00 -0.04 2.88 3.08 1wyqA16 ASN 42 HB3 0.13 -0.07 0.07 -0.04 2.79 2.88 1wyqA16 ASN 42 HD21 0.05 -0.08 -0.38 -0.04 7.03 6.57 1wyqA16 ASN 42 HD22 0.03 0.36 0.01 -0.04 7.74 8.10 1wyqA16 ALA 43 H 0.12 0.29 -0.90 -0.55 8.40 7.36 1wyqA16 ALA 43 HA -0.51 0.10 0.72 -0.75 4.34 3.89 1wyqA16 ALA 43 HB3 -0.42 0.04 -0.00 -0.04 1.41 0.99 1wyqA16 ILE 44 H 0.21 0.32 -0.01 -0.55 8.25 8.21 1wyqA16 ILE 44 HA -0.04 0.17 0.56 -0.75 4.18 4.11 1wyqA16 ILE 44 HB 0.69 0.01 0.20 -0.04 1.89 2.75 1wyqA16 ILE 44 HG12 0.33 0.00 -0.01 -0.04 1.49 1.77 1wyqA16 ILE 44 HG13 0.35 0.23 0.14 -0.04 1.21 1.89 1wyqA16 ILE 44 HG23 0.88 -0.00 -0.10 -0.04 0.93 1.67 1wyqA16 ILE 44 HD13 0.94 -0.04 -0.03 -0.04 0.88 1.72 1wyqA16 VAL 45 H 0.33 0.36 0.08 -0.55 8.24 8.46 1wyqA16 VAL 45 HA 0.37 0.09 0.41 -0.75 4.13 4.24 1wyqA16 VAL 45 HB 0.21 0.01 0.00 -0.04 2.12 2.30 1wyqA16 VAL 45 HG13 0.16 -0.00 0.05 -0.04 0.97 1.14 1wyqA16 VAL 45 HG23 0.19 0.02 0.04 -0.04 0.95 1.15 1wyqA16 HIS 46 H 0.15 0.06 -0.83 -0.55 8.41 7.24 1wyqA16 HIS 46 HA 0.05 0.11 0.24 -0.75 4.63 4.28 1wyqA16 HIS 46 HB2 0.07 0.15 0.03 -0.04 3.26 3.47 1wyqA16 HIS 46 HB3 -0.14 0.10 -0.02 -0.04 3.20 3.09 1wyqA16 HIS 46 HD2 0.09 0.43 0.02 -0.04 6.97 7.47 1wyqA16 HIS 46 HE1 0.18 0.03 -0.02 -0.04 7.75 7.90 1wyqA16 LYS 47 H -0.15 0.20 -0.42 -0.55 8.42 7.51 1wyqA16 LYS 47 HA -0.15 0.06 0.45 -0.75 4.32 3.93 1wyqA16 LYS 47 HB2 -0.11 0.12 0.10 -0.04 1.87 1.94 1wyqA16 LYS 47 HB3 -0.67 0.00 0.09 -0.04 1.79 1.17 1wyqA16 LYS 47 HG2 -0.22 -0.04 0.01 -0.04 1.46 1.17 1wyqA16 LYS 47 HG3 -0.17 -0.04 0.02 -0.04 1.46 1.23 1wyqA16 LYS 47 HD2 -0.13 -0.10 0.06 -0.04 1.69 1.49 1wyqA16 LYS 47 HD3 -0.07 0.07 0.05 -0.04 1.68 1.68 1wyqA16 LYS 47 HE2 -0.17 0.20 0.16 -0.04 2.99 3.14 1wyqA16 LYS 47 HE3 -0.14 -0.13 0.06 -0.04 2.99 2.74 1wyqA16 HIS 48 H -0.40 0.21 -0.28 -0.55 8.41 7.39 1wyqA16 HIS 48 HA -0.12 0.16 0.74 -0.75 4.63 4.66 1wyqA16 HIS 48 HB2 -0.02 -0.06 0.05 -0.04 3.26 3.19 1wyqA16 HIS 48 HB3 -0.50 0.01 0.04 -0.04 3.20 2.70 1wyqA16 HIS 48 HD2 -0.27 0.06 -0.15 -0.04 6.97 6.56 1wyqA16 HIS 48 HE1 0.10 -0.14 -0.04 -0.04 7.75 7.62 1wyqA16 ARG 49 H 0.15 0.31 -0.10 -0.55 8.46 8.27 1wyqA16 ARG 49 HA 0.10 0.19 0.91 -0.75 4.34 4.79 1wyqA16 ARG 49 HB2 0.24 0.05 -0.02 -0.04 1.90 2.13 1wyqA16 ARG 49 HB3 0.23 -0.02 0.24 -0.04 1.80 2.21 1wyqA16 ARG 49 HG2 0.12 -0.01 0.09 -0.04 1.67 1.82 1wyqA16 ARG 49 HG3 0.11 -0.32 0.07 -0.04 1.67 1.48 1wyqA16 ARG 49 HD2 0.08 -0.04 0.02 -0.04 3.22 3.24 1wyqA16 ARG 49 HD3 0.10 0.10 0.08 -0.04 3.22 3.46 1wyqA16 PRO 50 HA 0.09 -0.03 0.51 -0.51 4.44 4.51 1wyqA16 PRO 50 HB2 -0.09 -0.07 0.11 -0.04 2.28 2.19 1wyqA16 PRO 50 HB3 -0.55 0.22 0.20 -0.04 2.02 1.86 1wyqA16 PRO 50 HG2 -0.03 -0.06 -0.04 -0.04 2.03 1.86 1wyqA16 PRO 50 HG3 -0.12 0.06 0.00 -0.04 2.03 1.94 1wyqA16 PRO 50 HD2 0.01 0.09 0.00 -0.04 3.68 3.75 1wyqA16 PRO 50 HD3 -0.06 0.23 -0.55 -0.04 3.65 3.23 1wyqA16 ASP 51 H 0.07 0.01 -0.79 -0.55 8.40 7.14 1wyqA16 ASP 51 HA 0.06 0.10 0.44 -0.75 4.63 4.47 1wyqA16 ASP 51 HB2 0.05 0.01 0.03 -0.04 2.71 2.76 1wyqA16 ASP 51 HB3 0.07 -0.02 0.00 -0.04 2.70 2.71 1wyqA16 LEU 52 H 0.10 0.23 -0.09 -0.55 8.37 8.06 1wyqA16 LEU 52 HA 0.07 0.04 0.41 -0.75 4.35 4.11 1wyqA16 LEU 52 HB2 0.10 -0.04 0.09 -0.04 1.64 1.75 1wyqA16 LEU 52 HB3 0.07 -0.06 0.04 -0.04 1.64 1.64 1wyqA16 LEU 52 HG 0.09 0.07 0.13 -0.04 1.64 1.90 1wyqA16 LEU 52 HD13 0.08 -0.01 0.03 -0.04 0.93 0.98 1wyqA16 LEU 52 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 1wyqA16 LEU 53 H 0.15 0.16 -0.11 -0.55 8.37 8.02 1wyqA16 LEU 53 HA 0.09 0.22 0.82 -0.75 4.35 4.73 1wyqA16 LEU 53 HB2 0.06 -0.11 0.02 -0.04 1.64 1.57 1wyqA16 LEU 53 HB3 0.08 0.01 -0.13 -0.04 1.64 1.57 1wyqA16 LEU 53 HG 0.20 0.02 -0.21 -0.04 1.64 1.61 1wyqA16 LEU 53 HD13 0.12 0.02 0.01 -0.04 0.93 1.03 1wyqA16 LEU 53 HD23 0.15 0.02 -0.14 -0.04 0.89 0.87 1wyqA16 ASP 54 H 0.04 0.12 -0.01 -0.55 8.40 8.00 1wyqA16 ASP 54 HA 0.23 0.30 0.91 -0.75 4.63 5.32 1wyqA16 ASP 54 HB2 0.05 0.00 0.10 -0.04 2.71 2.83 1wyqA16 ASP 54 HB3 0.07 -0.19 0.17 -0.04 2.70 2.71 1wyqA16 PHE 55 H -1.19 0.31 -0.01 -0.55 8.34 6.90 1wyqA16 PHE 55 HA -0.33 0.01 0.28 -0.75 4.62 3.82 1wyqA16 PHE 55 HB2 -1.31 0.07 0.10 -0.04 3.15 1.97 1wyqA16 PHE 55 HB3 -0.46 0.03 -0.06 -0.04 3.06 2.53 1wyqA16 PHE 55 HD2 -0.26 0.11 -0.19 -0.04 7.28 6.90 1wyqA16 PHE 55 HE2 -0.18 0.03 -0.21 -0.04 7.38 6.98 1wyqA16 PHE 55 HZ -0.21 -0.02 -0.25 -0.04 7.32 6.80 1wyqA16 GLU 56 H -0.01 -0.01 -0.62 -0.55 8.60 7.40 1wyqA16 GLU 56 HA 0.04 0.06 0.38 -0.75 4.29 4.02 1wyqA16 GLU 56 HB2 0.06 0.02 0.01 -0.04 2.09 2.13 1wyqA16 GLU 56 HB3 0.13 -0.00 0.05 -0.04 1.99 2.13 1wyqA16 GLU 56 HG2 0.11 -0.10 -0.00 -0.04 2.34 2.30 1wyqA16 GLU 56 HG3 0.04 0.05 -0.01 -0.04 2.34 2.37 1wyqA16 SER 57 H -0.02 0.25 0.03 -0.55 8.46 8.18 1wyqA16 SER 57 HA -0.03 0.04 0.49 -0.75 4.49 4.23 1wyqA16 SER 57 HB2 0.01 -0.04 0.14 -0.04 3.95 4.01 1wyqA16 SER 57 HB3 -0.02 -0.04 0.05 -0.04 3.93 3.88 1wyqA16 LEU 58 H -0.14 0.32 -0.25 -0.55 8.37 7.75 1wyqA16 LEU 58 HA -0.11 -0.05 0.42 -0.75 4.35 3.86 1wyqA16 LEU 58 HB2 -0.44 0.12 -0.01 -0.04 1.64 1.27 1wyqA16 LEU 58 HB3 -0.21 -0.03 0.08 -0.04 1.64 1.44 1wyqA16 LEU 58 HG -0.10 0.01 -0.23 -0.04 1.64 1.28 1wyqA16 LEU 58 HD13 -0.08 -0.01 -0.10 -0.04 0.93 0.70 1wyqA16 LEU 58 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 1wyqA16 LYS 59 H -0.14 0.04 0.18 -0.55 8.42 7.94 1wyqA16 LYS 59 HA -0.16 0.35 0.89 -0.75 4.32 4.64 1wyqA16 LYS 59 HB2 -0.08 -0.23 0.24 -0.04 1.87 1.76 1wyqA16 LYS 59 HB3 -0.09 0.21 0.01 -0.04 1.79 1.88 1wyqA16 LYS 59 HG2 -0.09 0.08 0.11 -0.04 1.46 1.52 1wyqA16 LYS 59 HG3 -0.07 -0.31 -0.01 -0.04 1.46 1.03 1wyqA16 LYS 59 HD2 -0.06 -0.06 0.05 -0.04 1.69 1.58 1wyqA16 LYS 59 HD3 -0.05 0.01 0.07 -0.04 1.68 1.66 1wyqA16 LYS 59 HE2 -0.07 0.12 0.01 -0.04 2.99 3.01 1wyqA16 LYS 59 HE3 -0.09 0.03 0.03 -0.04 2.99 2.92 1wyqA16 LYS 60 H -0.09 0.16 0.17 -0.55 8.42 8.11 1wyqA16 LYS 60 HA -0.09 0.22 0.80 -0.75 4.32 4.49 1wyqA16 LYS 60 HB2 -0.04 0.02 0.11 -0.04 1.87 1.91 1wyqA16 LYS 60 HB3 -0.07 0.07 0.01 -0.04 1.79 1.76 1wyqA16 LYS 60 HG2 -0.04 -0.02 -0.14 -0.04 1.46 1.21 1wyqA16 LYS 60 HG3 -0.03 0.04 -0.03 -0.04 1.46 1.40 1wyqA16 LYS 60 HD2 -0.07 -0.06 0.08 -0.04 1.69 1.60 1wyqA16 LYS 60 HD3 -0.04 0.00 0.04 -0.04 1.68 1.64 1wyqA16 LYS 60 HE2 -0.03 0.02 0.00 -0.04 2.99 2.95 1wyqA16 LYS 60 HE3 -0.03 0.04 0.01 -0.04 2.99 2.97 1wyqA16 CYS 61 H -0.05 -0.03 -0.00 -0.55 8.50 7.86 1wyqA16 CYS 61 HA -0.02 0.18 0.59 -0.75 4.58 4.58 1wyqA16 CYS 61 HB2 -0.03 -0.06 0.14 -0.04 2.97 2.98 1wyqA16 CYS 61 HB3 -0.02 0.03 0.00 -0.04 2.97 2.94 1wyqA16 ASN 62 H -0.03 0.03 -0.05 -0.55 8.53 7.93 1wyqA16 ASN 62 HA 0.03 0.06 0.58 -0.75 4.76 4.67 1wyqA16 ASN 62 HB2 -0.04 0.04 0.10 -0.04 2.88 2.94 1wyqA16 ASN 62 HB3 0.01 0.02 0.11 -0.04 2.79 2.89 1wyqA16 ASN 62 HD21 -0.06 0.02 -0.00 -0.04 7.03 6.94 1wyqA16 ASN 62 HD22 -0.11 0.07 0.01 -0.04 7.74 7.66 1wyqA16 ALA 63 H 0.07 0.15 0.24 -0.55 8.40 8.31 1wyqA16 ALA 63 HA 0.06 0.35 0.90 -0.75 4.34 4.90 1wyqA16 ALA 63 HB3 0.05 0.05 0.19 -0.04 1.41 1.66 1wyqA16 HIS 64 H 0.16 0.16 0.20 -0.55 8.41 8.39 1wyqA16 HIS 64 HA 0.08 0.17 0.44 -0.75 4.63 4.56 1wyqA16 HIS 64 HB2 0.06 0.06 0.21 -0.04 3.26 3.55 1wyqA16 HIS 64 HB3 0.08 -0.05 0.10 -0.04 3.20 3.29 1wyqA16 HIS 64 HD2 0.04 0.03 0.04 -0.04 6.97 7.04 1wyqA16 HIS 64 HE1 0.05 -0.04 -0.07 -0.04 7.75 7.64 1wyqA16 TYR 65 H 0.26 0.05 -0.32 -0.55 8.29 7.73 1wyqA16 TYR 65 HA 0.05 0.06 0.41 -0.75 4.56 4.32 1wyqA16 TYR 65 HB2 -0.00 0.02 0.04 -0.04 3.06 3.07 1wyqA16 TYR 65 HB3 0.01 -0.01 -0.04 -0.04 2.98 2.89 1wyqA16 TYR 65 HD2 -0.01 0.01 -0.18 -0.04 7.15 6.93 1wyqA16 TYR 65 HE2 -0.01 0.03 -0.06 -0.04 6.85 6.78 1wyqA16 ASN 66 H 0.19 0.09 -0.37 -0.55 8.53 7.90 1wyqA16 ASN 66 HA 0.07 -0.01 0.33 -0.75 4.76 4.40 1wyqA16 ASN 66 HB2 0.06 0.21 0.30 -0.04 2.88 3.40 1wyqA16 ASN 66 HB3 0.03 -0.15 -0.03 -0.04 2.79 2.60 1wyqA16 ASN 66 HD21 -0.04 -0.17 0.04 -0.04 7.03 6.81 1wyqA16 ASN 66 HD22 -0.08 0.06 0.12 -0.04 7.74 7.80 1wyqA16 LEU 67 H 0.05 0.65 -0.38 -0.55 8.37 8.14 1wyqA16 LEU 67 HA -0.28 0.02 0.51 -0.75 4.35 3.85 1wyqA16 LEU 67 HB2 0.10 0.13 0.22 -0.04 1.64 2.05 1wyqA16 LEU 67 HB3 0.13 -0.12 -0.01 -0.04 1.64 1.59 1wyqA16 LEU 67 HG 0.08 0.15 -0.23 -0.04 1.64 1.59 1wyqA16 LEU 67 HD13 0.09 0.02 -0.08 -0.04 0.93 0.93 1wyqA16 LEU 67 HD23 0.22 0.01 -0.14 -0.04 0.89 0.94 1wyqA16 GLN 68 H 0.11 0.58 0.18 -0.55 8.47 8.80 1wyqA16 GLN 68 HA 0.25 -0.03 0.37 -0.75 4.36 4.19 1wyqA16 GLN 68 HB2 0.08 -0.01 0.10 -0.04 2.15 2.27 1wyqA16 GLN 68 HB3 0.18 0.07 0.19 -0.04 2.02 2.42 1wyqA16 GLN 68 HG2 -0.19 0.09 0.18 -0.04 2.40 2.44 1wyqA16 GLN 68 HG3 -0.15 0.03 -0.28 -0.04 2.39 1.95 1wyqA16 GLN 68 HE21 -0.27 0.03 -0.02 -0.04 6.97 6.67 1wyqA16 GLN 68 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1wyqA16 ASN 69 H -0.22 0.59 -0.29 -0.55 8.53 8.06 1wyqA16 ASN 69 HA -0.17 -0.01 0.37 -0.75 4.76 4.20 1wyqA16 ASN 69 HB2 -0.73 0.06 0.07 -0.04 2.88 2.24 1wyqA16 ASN 69 HB3 -0.20 0.04 0.05 -0.04 2.79 2.64 1wyqA16 ASN 69 HD21 -0.02 0.05 -0.03 -0.04 7.03 6.99 1wyqA16 ASN 69 HD22 -0.24 -0.03 0.01 -0.04 7.74 7.45 1wyqA16 ALA 70 H -0.13 0.42 -0.19 -0.55 8.40 7.95 1wyqA16 ALA 70 HA 0.04 -0.01 0.34 -0.75 4.34 3.96 1wyqA16 ALA 70 HB3 -0.08 0.05 0.06 -0.04 1.41 1.41 1wyqA16 PHE 71 H -0.33 0.71 -0.09 -0.55 8.34 8.07 1wyqA16 PHE 71 HA 0.08 -0.02 0.32 -0.75 4.62 4.24 1wyqA16 PHE 71 HB2 -0.04 0.09 0.08 -0.04 3.15 3.23 1wyqA16 PHE 71 HB3 -0.04 -0.01 -0.03 -0.04 3.06 2.93 1wyqA16 PHE 71 HD2 -0.17 -0.01 -0.20 -0.04 7.28 6.86 1wyqA16 PHE 71 HE2 -0.76 -0.05 -0.21 -0.04 7.38 6.32 1wyqA16 PHE 71 HZ -0.25 -0.01 -0.15 -0.04 7.32 6.88 1wyqA16 ASN 72 H 0.11 0.71 -0.14 -0.55 8.53 8.66 1wyqA16 ASN 72 HA 0.07 0.03 0.45 -0.75 4.76 4.55 1wyqA16 ASN 72 HB2 0.01 0.05 0.22 -0.04 2.88 3.12 1wyqA16 ASN 72 HB3 0.02 -0.03 0.03 -0.04 2.79 2.76 1wyqA16 ASN 72 HD21 0.06 -0.07 0.02 -0.04 7.03 6.99 1wyqA16 ASN 72 HD22 0.06 -0.03 -0.01 -0.04 7.74 7.72 1wyqA16 LEU 73 H 0.02 0.77 0.13 -0.55 8.37 8.74 1wyqA16 LEU 73 HA 0.02 -0.01 0.40 -0.75 4.35 4.00 1wyqA16 LEU 73 HB2 0.04 0.13 0.16 -0.04 1.64 1.93 1wyqA16 LEU 73 HB3 0.04 -0.05 0.01 -0.04 1.64 1.60 1wyqA16 LEU 73 HG 0.01 0.04 0.07 -0.04 1.64 1.72 1wyqA16 LEU 73 HD13 0.05 -0.01 -0.18 -0.04 0.93 0.74 1wyqA16 LEU 73 HD23 0.03 0.01 0.04 -0.04 0.89 0.93 1wyqA16 ALA 74 H 0.07 0.58 -0.48 -0.55 8.40 8.03 1wyqA16 ALA 74 HA -0.09 -0.04 0.63 -0.75 4.34 4.08 1wyqA16 ALA 74 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 1wyqA16 GLU 75 H 0.06 0.46 -0.01 -0.55 8.60 8.57 1wyqA16 GLU 75 HA -0.01 0.10 0.68 -0.75 4.29 4.31 1wyqA16 GLU 75 HB2 0.08 -0.00 0.19 -0.04 2.09 2.32 1wyqA16 GLU 75 HB3 0.05 -0.04 0.21 -0.04 1.99 2.16 1wyqA16 GLU 75 HG2 0.01 0.12 0.14 -0.04 2.34 2.57 1wyqA16 GLU 75 HG3 0.02 -0.19 0.12 -0.04 2.34 2.25 1wyqA16 LYS 76 H -0.00 0.33 -0.32 -0.55 8.42 7.88 1wyqA16 LYS 76 HA -0.01 0.18 0.84 -0.75 4.32 4.58 1wyqA16 LYS 76 HB2 0.01 -0.04 -0.07 -0.04 1.87 1.72 1wyqA16 LYS 76 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 1wyqA16 LYS 76 HG2 0.00 0.01 -0.15 -0.04 1.46 1.28 1wyqA16 LYS 76 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 1wyqA16 LYS 76 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1wyqA16 LYS 76 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.57 1wyqA16 LYS 76 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1wyqA16 LYS 76 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 1wyqA16 GLU 77 H -0.01 0.47 0.16 -0.55 8.60 8.68 1wyqA16 GLU 77 HA -0.01 0.05 0.46 -0.75 4.29 4.04 1wyqA16 GLU 77 HB2 -0.03 -0.02 0.31 -0.04 2.09 2.31 1wyqA16 GLU 77 HB3 0.00 -0.03 0.07 -0.04 1.99 2.00 1wyqA16 GLU 77 HG2 0.01 -0.01 0.24 -0.04 2.34 2.54 1wyqA16 GLU 77 HG3 0.03 -0.08 0.10 -0.04 2.34 2.35 1wyqA16 LEU 78 H -0.13 0.12 0.16 -0.55 8.37 7.98 1wyqA16 LEU 78 HA -0.22 0.06 0.43 -0.75 4.35 3.87 1wyqA16 LEU 78 HB2 -0.42 0.14 0.18 -0.04 1.64 1.50 1wyqA16 LEU 78 HB3 -1.10 -0.02 0.03 -0.04 1.64 0.51 1wyqA16 LEU 78 HG -0.22 -0.03 0.17 -0.04 1.64 1.51 1wyqA16 LEU 78 HD13 -0.52 -0.03 0.04 -0.04 0.93 0.39 1wyqA16 LEU 78 HD23 -0.32 0.01 0.00 -0.04 0.89 0.53 1wyqA16 GLY 79 H -0.13 0.29 -0.28 -0.55 8.43 7.76 1wyqA16 GLY 79 HA2 -0.06 0.18 0.02 -0.51 4.01 3.64 1wyqA16 GLY 79 HA3 -0.07 0.15 0.68 -0.51 4.01 4.25 1wyqA16 LEU 80 H -0.12 0.43 0.18 -0.55 8.37 8.32 1wyqA16 LEU 80 HA -0.10 0.11 0.69 -0.75 4.35 4.29 1wyqA16 LEU 80 HB2 -0.06 -0.02 -0.11 -0.04 1.64 1.40 1wyqA16 LEU 80 HB3 -0.13 -0.01 -0.11 -0.04 1.64 1.35 1wyqA16 LEU 80 HG -0.38 0.03 -0.20 -0.04 1.64 1.05 1wyqA16 LEU 80 HD13 -0.23 -0.02 -0.12 -0.04 0.93 0.52 1wyqA16 LEU 80 HD23 -0.16 -0.00 -0.09 -0.04 0.89 0.60 1wyqA16 THR 81 H -0.06 0.14 0.12 -0.55 8.28 7.93 1wyqA16 THR 81 HA -0.01 0.08 0.48 -0.75 4.39 4.19 1wyqA16 THR 81 HB -0.03 -0.05 0.12 -0.04 4.32 4.31 1wyqA16 THR 81 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.03 1wyqA16 LYS 82 H 0.02 0.18 0.20 -0.55 8.42 8.26 1wyqA16 LYS 82 HA 0.17 -0.06 0.41 -0.75 4.32 4.09 1wyqA16 LYS 82 HB2 -0.02 -0.00 0.20 -0.04 1.87 2.00 1wyqA16 LYS 82 HB3 -0.12 0.09 0.03 -0.04 1.79 1.76 1wyqA16 LYS 82 HG2 -0.05 -0.09 0.01 -0.04 1.46 1.29 1wyqA16 LYS 82 HG3 0.07 0.14 0.05 -0.04 1.46 1.67 1wyqA16 LYS 82 HD2 -0.06 -0.00 0.01 -0.04 1.69 1.60 1wyqA16 LYS 82 HD3 0.06 -0.08 -0.13 -0.04 1.68 1.49 1wyqA16 LYS 82 HE2 0.04 0.04 -0.03 -0.04 2.99 3.00 1wyqA16 LYS 82 HE3 0.00 0.02 0.05 -0.04 2.99 3.02 1wyqA16 LEU 83 H 0.23 0.07 0.28 -0.55 8.37 8.40 1wyqA16 LEU 83 HA -0.03 0.18 0.75 -0.75 4.35 4.50 1wyqA16 LEU 83 HB2 0.13 -0.06 0.06 -0.04 1.64 1.73 1wyqA16 LEU 83 HB3 0.01 -0.01 0.11 -0.04 1.64 1.71 1wyqA16 LEU 83 HG 0.15 0.15 0.16 -0.04 1.64 2.06 1wyqA16 LEU 83 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1wyqA16 LEU 83 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 1wyqA16 LEU 84 H -0.41 -0.03 0.07 -0.55 8.37 7.46 1wyqA16 LEU 84 HA -0.23 0.26 0.88 -0.75 4.35 4.51 1wyqA16 LEU 84 HB2 -0.84 -0.02 -0.00 -0.04 1.64 0.74 1wyqA16 LEU 84 HB3 -0.33 -0.13 0.14 -0.04 1.64 1.27 1wyqA16 LEU 84 HG -0.24 -0.08 -0.13 -0.04 1.64 1.15 1wyqA16 LEU 84 HD13 -0.19 -0.04 -0.07 -0.04 0.93 0.59 1wyqA16 LEU 84 HD23 -0.11 0.07 -0.01 -0.04 0.89 0.80 1wyqA16 ASP 85 H -0.28 0.15 0.17 -0.55 8.40 7.89 1wyqA16 ASP 85 HA -0.32 0.32 0.85 -0.75 4.63 4.72 1wyqA16 ASP 85 HB2 -0.11 -0.04 0.05 -0.04 2.71 2.57 1wyqA16 ASP 85 HB3 -0.07 -0.07 0.07 -0.04 2.70 2.59 1wyqA16 PRO 86 HA 0.29 0.11 0.42 -0.51 4.44 4.74 1wyqA16 PRO 86 HB2 0.12 0.10 0.15 -0.04 2.28 2.61 1wyqA16 PRO 86 HB3 0.30 -0.04 0.11 -0.04 2.02 2.36 1wyqA16 PRO 86 HG2 0.18 0.07 0.05 -0.04 2.03 2.29 1wyqA16 PRO 86 HG3 0.20 0.08 0.12 -0.04 2.03 2.38 1wyqA16 PRO 86 HD2 -0.01 0.15 0.23 -0.04 3.68 4.01 1wyqA16 PRO 86 HD3 0.04 0.22 0.15 -0.04 3.65 4.02 1wyqA16 GLU 87 H -0.05 0.03 -0.47 -0.55 8.60 7.57 1wyqA16 GLU 87 HA -0.23 0.26 0.88 -0.75 4.29 4.46 1wyqA16 GLU 87 HB2 -0.02 0.07 0.08 -0.04 2.09 2.17 1wyqA16 GLU 87 HB3 -0.05 0.03 0.02 -0.04 1.99 1.94 1wyqA16 GLU 87 HG2 0.02 -0.05 -0.01 -0.04 2.34 2.27 1wyqA16 GLU 87 HG3 -0.03 -0.02 -0.09 -0.04 2.34 2.16 1wyqA16 ASP 88 H -0.06 0.08 -0.21 -0.55 8.40 7.67 1wyqA16 ASP 88 HA -0.03 0.28 0.81 -0.75 4.63 4.93 1wyqA16 ASP 88 HB2 -0.08 -0.13 0.14 -0.04 2.71 2.59 1wyqA16 ASP 88 HB3 -0.05 0.03 -0.00 -0.04 2.70 2.63 1wyqA16 VAL 89 H -0.01 0.27 0.08 -0.55 8.24 8.04 1wyqA16 VAL 89 HA 0.04 0.07 0.57 -0.75 4.13 4.06 1wyqA16 VAL 89 HB 0.18 0.05 0.02 -0.04 2.12 2.33 1wyqA16 VAL 89 HG13 0.25 0.01 -0.18 -0.04 0.97 1.01 1wyqA16 VAL 89 HG23 -0.00 -0.02 -0.02 -0.04 0.95 0.87 1wyqA16 ASN 90 H 0.02 -0.01 -0.35 -0.55 8.53 7.65 1wyqA16 ASN 90 HA 0.06 0.17 0.54 -0.75 4.76 4.78 1wyqA16 ASN 90 HB2 -0.01 0.05 0.12 -0.04 2.88 3.00 1wyqA16 ASN 90 HB3 -0.06 -0.02 0.18 -0.04 2.79 2.85 1wyqA16 ASN 90 HD21 -0.02 -0.04 0.11 -0.04 7.03 7.04 1wyqA16 ASN 90 HD22 0.04 -0.07 0.08 -0.04 7.74 7.75 1wyqA16 VAL 91 H 0.05 0.49 0.20 -0.55 8.24 8.43 1wyqA16 VAL 91 HA 0.02 0.13 0.60 -0.75 4.13 4.13 1wyqA16 VAL 91 HB 0.02 0.12 -0.45 -0.04 2.12 1.76 1wyqA16 VAL 91 HG13 0.03 -0.01 -0.43 -0.04 0.97 0.52 1wyqA16 VAL 91 HG23 0.02 -0.03 0.00 -0.04 0.95 0.90 1wyqA16 ASP 92 H 0.02 0.16 0.08 -0.55 8.40 8.11 1wyqA16 ASP 92 HA 0.03 0.06 0.37 -0.75 4.63 4.33 1wyqA16 ASP 92 HB2 0.02 -0.04 0.14 -0.04 2.71 2.79 1wyqA16 ASP 92 HB3 0.02 0.04 0.02 -0.04 2.70 2.73 1wyqA16 GLN 93 H 0.03 0.06 -0.23 -0.55 8.47 7.78 1wyqA16 GLN 93 HA 0.05 0.16 0.84 -0.75 4.36 4.65 1wyqA16 GLN 93 HB2 0.03 -0.03 0.15 -0.04 2.15 2.25 1wyqA16 GLN 93 HB3 0.04 0.03 0.10 -0.04 2.02 2.14 1wyqA16 GLN 93 HG2 0.03 0.02 -0.02 -0.04 2.40 2.39 1wyqA16 GLN 93 HG3 0.03 -0.08 -0.55 -0.04 2.39 1.75 1wyqA16 GLN 93 HE21 0.02 0.02 -0.03 -0.04 6.97 6.94 1wyqA16 GLN 93 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 1wyqA16 PRO 94 HA 0.03 0.14 0.37 -0.51 4.44 4.47 1wyqA16 PRO 94 HB2 0.06 -0.12 0.10 -0.04 2.28 2.29 1wyqA16 PRO 94 HB3 0.06 0.21 0.16 -0.04 2.02 2.41 1wyqA16 PRO 94 HG2 0.11 -0.19 0.04 -0.04 2.03 1.96 1wyqA16 PRO 94 HG3 0.12 0.22 0.12 -0.04 2.03 2.45 1wyqA16 PRO 94 HD2 0.08 -0.03 0.01 -0.04 3.68 3.69 1wyqA16 PRO 94 HD3 0.06 0.50 -0.23 -0.04 3.65 3.95 1wyqA16 ASP 95 H 0.02 0.20 0.10 -0.55 8.40 8.18 1wyqA16 ASP 95 HA 0.02 0.23 0.90 -0.75 4.63 5.03 1wyqA16 ASP 95 HB2 -0.01 0.07 0.21 -0.04 2.71 2.94 1wyqA16 ASP 95 HB3 -0.01 -0.22 0.15 -0.04 2.70 2.57 1wyqA16 GLU 96 H 0.05 0.36 0.09 -0.55 8.60 8.56 1wyqA16 GLU 96 HA 0.08 0.40 0.46 -0.75 4.29 4.47 1wyqA16 GLU 96 HB2 0.16 -0.00 0.05 -0.04 2.09 2.25 1wyqA16 GLU 96 HB3 0.14 0.01 -0.01 -0.04 1.99 2.09 1wyqA16 GLU 96 HG2 0.02 -0.03 -0.07 -0.04 2.34 2.23 1wyqA16 GLU 96 HG3 0.08 0.12 -0.01 -0.04 2.34 2.49 1wyqA16 LYS 97 H -0.00 0.11 -0.32 -0.55 8.42 7.65 1wyqA16 LYS 97 HA -0.08 0.09 0.47 -0.75 4.32 4.04 1wyqA16 LYS 97 HB2 -0.02 0.02 0.01 -0.04 1.87 1.83 1wyqA16 LYS 97 HB3 -0.04 0.06 0.04 -0.04 1.79 1.81 1wyqA16 LYS 97 HG2 -0.01 -0.10 0.02 -0.04 1.46 1.33 1wyqA16 LYS 97 HG3 -0.01 0.07 0.02 -0.04 1.46 1.49 1wyqA16 LYS 97 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.67 1wyqA16 LYS 97 HD3 -0.03 0.03 0.01 -0.04 1.68 1.64 1wyqA16 LYS 97 HE2 -0.07 -0.05 -0.08 -0.04 2.99 2.76 1wyqA16 LYS 97 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 1wyqA16 SER 98 H -0.03 0.20 -0.23 -0.55 8.46 7.85 1wyqA16 SER 98 HA -0.05 0.12 0.49 -0.75 4.49 4.30 1wyqA16 SER 98 HB2 -0.03 0.07 0.17 -0.04 3.95 4.12 1wyqA16 SER 98 HB3 -0.05 0.01 0.09 -0.04 3.93 3.94 1wyqA16 ILE 99 H -0.07 0.26 -0.43 -0.55 8.25 7.46 1wyqA16 ILE 99 HA -0.08 0.13 0.81 -0.75 4.18 4.28 1wyqA16 ILE 99 HB -0.12 0.14 0.21 -0.04 1.89 2.07 1wyqA16 ILE 99 HG12 0.02 -0.04 -0.07 -0.04 1.49 1.36 1wyqA16 ILE 99 HG13 -0.02 0.02 -0.13 -0.04 1.21 1.04 1wyqA16 ILE 99 HG23 -0.51 -0.04 -0.14 -0.04 0.93 0.21 1wyqA16 ILE 99 HD13 0.10 0.05 -0.06 -0.04 0.88 0.94 1wyqA16 ILE 100 H -0.21 0.76 0.24 -0.55 8.25 8.49 1wyqA16 ILE 100 HA -0.49 -0.01 0.34 -0.75 4.18 3.26 1wyqA16 ILE 100 HB -0.28 0.03 0.14 -0.04 1.89 1.75 1wyqA16 ILE 100 HG12 -2.03 -0.02 0.07 -0.04 1.49 -0.53 1wyqA16 ILE 100 HG13 -0.52 0.05 0.23 -0.04 1.21 0.92 1wyqA16 ILE 100 HG23 -0.40 -0.01 -0.08 -0.04 0.93 0.39 1wyqA16 ILE 100 HD13 -0.20 -0.03 -0.15 -0.04 0.88 0.46 1wyqA16 THR 101 H -0.13 0.23 -0.60 -0.55 8.28 7.23 1wyqA16 THR 101 HA -0.09 0.04 0.41 -0.75 4.39 4.00 1wyqA16 THR 101 HB -0.05 0.03 -0.02 -0.04 4.32 4.25 1wyqA16 THR 101 HG23 -0.06 -0.00 -0.05 -0.04 1.22 1.07 1wyqA16 TYR 102 H 0.01 0.21 -0.21 -0.55 8.29 7.75 1wyqA16 TYR 102 HA -0.09 0.08 0.44 -0.75 4.56 4.24 1wyqA16 TYR 102 HB2 -0.14 0.06 0.16 -0.04 3.06 3.10 1wyqA16 TYR 102 HB3 -0.16 0.01 0.23 -0.04 2.98 3.03 1wyqA16 TYR 102 HD2 -0.23 -0.01 -0.06 -0.04 7.15 6.80 1wyqA16 TYR 102 HE2 -0.30 -0.02 -0.04 -0.04 6.85 6.45 1wyqA16 VAL 103 H -0.01 0.56 -0.02 -0.55 8.24 8.22 1wyqA16 VAL 103 HA -0.14 0.01 0.32 -0.75 4.13 3.56 1wyqA16 VAL 103 HB -0.56 -0.04 -0.00 -0.04 2.12 1.48 1wyqA16 VAL 103 HG13 -0.21 0.03 -0.09 -0.04 0.97 0.66 1wyqA16 VAL 103 HG23 0.32 -0.01 -0.10 -0.04 0.95 1.11 1wyqA16 ALA 104 H -0.07 0.37 -0.68 -0.55 8.40 7.47 1wyqA16 ALA 104 HA 0.04 -0.06 0.34 -0.75 4.34 3.90 1wyqA16 ALA 104 HB3 -0.01 0.08 0.12 -0.04 1.41 1.56 1wyqA16 THR 105 H -0.07 0.68 -0.36 -0.55 8.28 7.98 1wyqA16 THR 105 HA 0.02 -0.00 0.45 -0.75 4.39 4.11 1wyqA16 THR 105 HB -0.08 -0.05 0.07 -0.04 4.32 4.22 1wyqA16 THR 105 HG23 -0.22 -0.02 0.14 -0.04 1.22 1.08 1wyqA16 TYR 106 H 0.28 0.34 -0.14 -0.55 8.29 8.22 1wyqA16 TYR 106 HA 0.14 0.03 0.35 -0.75 4.56 4.33 1wyqA16 TYR 106 HB2 0.37 0.20 0.17 -0.04 3.06 3.75 1wyqA16 TYR 106 HB3 0.61 -0.01 -0.03 -0.04 2.98 3.51 1wyqA16 TYR 106 HD2 0.28 -0.04 -0.03 -0.04 7.15 7.31 1wyqA16 TYR 106 HE2 0.18 0.02 -0.03 -0.04 6.85 6.98 1wyqA16 TYR 107 H 0.11 0.26 -0.33 -0.55 8.29 7.78 1wyqA16 TYR 107 HA -0.96 0.09 0.43 -0.75 4.56 3.37 1wyqA16 TYR 107 HB2 -1.71 -0.04 0.03 -0.04 3.06 1.29 1wyqA16 TYR 107 HB3 -0.44 0.07 0.15 -0.04 2.98 2.72 1wyqA16 TYR 107 HD2 -1.36 0.02 -0.01 -0.04 7.15 5.75 1wyqA16 TYR 107 HE2 -0.43 0.00 -0.05 -0.04 6.85 6.33 1wyqA16 HIS 108 H 0.14 0.52 0.05 -0.55 8.41 8.57 1wyqA16 HIS 108 HA -0.47 0.01 0.35 -0.75 4.63 3.77 1wyqA16 HIS 108 HB2 -0.03 0.07 0.22 -0.04 3.26 3.48 1wyqA16 HIS 108 HB3 -0.07 0.01 0.00 -0.04 3.20 3.10 1wyqA16 HIS 108 HD2 0.12 0.14 0.06 -0.04 6.97 7.25 1wyqA16 HIS 108 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 1wyqA16 TYR 109 H 0.14 0.48 -0.03 -0.55 8.29 8.33 1wyqA16 TYR 109 HA -0.09 -0.02 0.33 -0.75 4.56 4.02 1wyqA16 TYR 109 HB2 -0.13 -0.04 0.08 -0.04 3.06 2.93 1wyqA16 TYR 109 HB3 -0.18 0.09 0.12 -0.04 2.98 2.97 1wyqA16 TYR 109 HD2 -0.58 -0.01 -0.02 -0.04 7.15 6.49 1wyqA16 TYR 109 HE2 -0.60 0.03 -0.02 -0.04 6.85 6.22 1wyqA16 PHE 110 H 0.13 0.31 -0.19 -0.55 8.34 8.03 1wyqA16 PHE 110 HA -0.34 -0.03 0.36 -0.75 4.62 3.86 1wyqA16 PHE 110 HB2 0.05 0.19 0.18 -0.04 3.15 3.53 1wyqA16 PHE 110 HB3 -0.03 -0.00 -0.03 -0.04 3.06 2.95 1wyqA16 PHE 110 HD2 0.10 0.14 0.06 -0.04 7.28 7.54 1wyqA16 PHE 110 HE2 0.23 -0.05 -0.05 -0.04 7.38 7.47 1wyqA16 PHE 110 HZ 0.24 -0.06 -0.02 -0.04 7.32 7.44 1wyqA16 SER 111 H -0.20 0.49 -0.33 -0.55 8.46 7.87 1wyqA16 SER 111 HA -0.14 -0.02 0.33 -0.75 4.49 3.91 1wyqA16 SER 111 HB2 -0.91 0.07 0.06 -0.04 3.95 3.13 1wyqA16 SER 111 HB3 -0.44 0.01 0.15 -0.04 3.93 3.62 1wyqA16 LYS 112 H -0.19 0.69 -0.02 -0.55 8.42 8.35 1wyqA16 LYS 112 HA -0.09 -0.10 0.35 -0.75 4.32 3.72 1wyqA16 LYS 112 HB2 -0.20 0.17 0.19 -0.04 1.87 2.00 1wyqA16 LYS 112 HB3 -0.10 -0.11 0.02 -0.04 1.79 1.57 1wyqA16 LYS 112 HG2 -0.08 0.13 -0.01 -0.04 1.46 1.46 1wyqA16 LYS 112 HG3 -0.05 -0.07 -0.04 -0.04 1.46 1.26 1wyqA16 LYS 112 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.63 1wyqA16 LYS 112 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.56 1wyqA16 LYS 112 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1wyqA16 LYS 112 HE3 -0.04 0.02 -0.00 -0.04 2.99 2.93 1wyqA16 MET 113 H -0.25 0.36 -0.13 -0.55 8.47 7.90 1wyqA16 MET 113 HA -0.10 -0.14 0.40 -0.75 4.52 3.93 1wyqA16 MET 113 HB2 -0.19 0.17 0.17 -0.04 2.15 2.25 1wyqA16 MET 113 HB3 -0.08 -0.04 0.02 -0.04 2.03 1.90 1wyqA16 MET 113 HG2 -0.19 -0.03 0.02 -0.04 2.63 2.39 1wyqA16 MET 113 HG3 -0.15 -0.06 0.05 -0.04 2.56 2.35 1wyqA16 MET 113 HE3 -0.14 -0.02 -0.00 -0.04 2.10 1.89 1wyqA16 LYS 114 H -0.05 0.01 0.32 -0.55 8.42 8.15 1wyqA16 LYS 114 HA -0.02 -0.08 0.41 -0.75 4.32 3.88 1wyqA16 LYS 114 HB2 -0.01 -0.12 -0.20 -0.04 1.87 1.49 1wyqA16 LYS 114 HB3 -0.01 0.22 0.30 -0.04 1.79 2.26 1wyqA16 LYS 114 HG2 -0.01 0.03 0.15 -0.04 1.46 1.59 1wyqA16 LYS 114 HG3 -0.01 -0.08 0.09 -0.04 1.46 1.42 1wyqA16 LYS 114 HD2 0.00 0.06 0.05 -0.04 1.69 1.76 1wyqA16 LYS 114 HD3 0.00 -0.06 0.05 -0.04 1.68 1.63 1wyqA16 LYS 114 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 1wyqA16 LYS 114 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 1wyqA16 ALA 115 H -0.04 0.18 0.10 -0.55 8.40 8.10 1wyqA16 ALA 115 HA -0.04 0.15 0.43 -0.75 4.34 4.13 1wyqA16 ALA 115 HB3 -0.05 -0.03 0.13 -0.04 1.41 1.42 1wyqA16 LEU 116 H -0.02 0.08 0.16 -0.55 8.37 8.04 1wyqA16 LEU 116 HA -0.00 0.20 0.75 -0.75 4.35 4.54 1wyqA16 LEU 116 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 1wyqA16 LEU 116 HB3 0.01 -0.07 0.00 -0.04 1.64 1.53 1wyqA16 LEU 116 HG 0.01 0.06 -0.01 -0.04 1.64 1.66 1wyqA16 LEU 116 HD13 0.01 0.04 -0.03 -0.04 0.93 0.91 1wyqA16 LEU 116 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 1wyqA16 ALA 117 H -0.00 0.18 0.07 -0.55 8.40 8.11 1wyqA16 ALA 117 HA -0.00 0.18 0.90 -0.75 4.34 4.66 1wyqA16 ALA 117 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 1wyqA16 VAL 118 H 0.00 0.26 0.07 -0.55 8.24 8.01 1wyqA16 VAL 118 HA 0.00 0.16 0.95 -0.75 4.13 4.49 1wyqA16 VAL 118 HB 0.01 0.02 -0.11 -0.04 2.12 1.99 1wyqA16 VAL 118 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 1wyqA16 VAL 118 HG23 0.01 -0.03 -0.06 -0.04 0.95 0.82 1wyqA16 GLU 119 H 0.00 0.05 0.14 -0.55 8.60 8.25 1wyqA16 GLU 119 HA 0.00 0.25 0.93 -0.75 4.29 4.72 1wyqA16 GLU 119 HB2 0.00 -0.03 0.11 -0.04 2.09 2.12 1wyqA16 GLU 119 HB3 0.00 0.02 -0.01 -0.04 1.99 1.96 1wyqA16 GLU 119 HG2 0.00 -0.01 -0.27 -0.04 2.34 2.02 1wyqA16 GLU 119 HG3 0.00 0.01 -0.04 -0.04 2.34 2.27 1wyqA16 GLY 120 H 0.00 -0.02 0.11 -0.55 8.43 7.98 1wyqA16 GLY 120 HA2 0.00 0.09 0.42 -0.51 4.01 4.02 1wyqA16 GLY 120 HA3 0.00 0.02 0.37 -0.51 4.01 3.89 1wyqA16 LYS 121 H 0.00 0.39 0.37 -0.55 8.42 8.63 1wyqA16 LYS 121 HA 0.01 0.04 0.48 -0.75 4.32 4.09 1wyqA16 LYS 121 HB2 0.01 0.09 0.08 -0.04 1.87 2.00 1wyqA16 LYS 121 HB3 0.01 -0.03 0.11 -0.04 1.79 1.83 1wyqA16 LYS 121 HG2 0.01 -0.00 -0.00 -0.04 1.46 1.43 1wyqA16 LYS 121 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 1wyqA16 LYS 121 HD2 0.01 -0.03 -0.14 -0.04 1.69 1.49 1wyqA16 LYS 121 HD3 0.01 0.01 -0.67 -0.04 1.68 0.98 1wyqA16 LYS 121 HE2 0.01 0.10 -0.15 -0.04 2.99 2.91 1wyqA16 LYS 121 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.85 1wyqA16 SER 122 H 0.01 0.22 0.20 -0.55 8.46 8.34 1wyqA16 SER 122 HA 0.01 0.14 0.85 -0.75 4.49 4.74 1wyqA16 SER 122 HB2 0.01 0.05 -0.14 -0.04 3.95 3.82 1wyqA16 SER 122 HB3 0.01 0.01 0.05 -0.04 3.93 3.95 1wyqA16 GLY 123 H 0.01 0.16 0.01 -0.55 8.43 8.07 1wyqA16 GLY 123 HA2 0.01 0.20 0.89 -0.51 4.01 4.60 1wyqA16 GLY 123 HA3 0.01 -0.01 0.34 -0.51 4.01 3.83 1wyqA16 PRO 124 HA 0.01 0.08 0.42 -0.51 4.44 4.43 1wyqA16 PRO 124 HB2 0.01 0.02 0.00 -0.04 2.28 2.27 1wyqA16 PRO 124 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1wyqA16 PRO 124 HG2 0.01 0.02 -0.05 -0.04 2.03 1.97 1wyqA16 PRO 124 HG3 0.01 0.04 -0.00 -0.04 2.03 2.04 1wyqA16 PRO 124 HD2 0.01 0.15 0.12 -0.04 3.68 3.92 1wyqA16 PRO 124 HD3 0.01 0.09 -0.14 -0.04 3.65 3.56 1wyqA16 SER 125 H 0.01 0.21 0.15 -0.55 8.46 8.28 1wyqA16 SER 125 HA 0.01 0.07 0.63 -0.75 4.49 4.44 1wyqA16 SER 125 HB2 0.00 -0.03 -0.03 -0.04 3.95 3.86 1wyqA16 SER 125 HB3 0.01 0.05 0.03 -0.04 3.93 3.97 1wyqA16 SER 126 H 0.01 0.12 0.13 -0.55 8.46 8.17 1wyqA16 SER 126 HA 0.01 0.06 0.51 -0.75 4.49 4.31 1wyqA16 SER 126 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 1wyqA16 SER 126 HB3 0.01 0.03 0.03 -0.04 3.93 3.95 1wyqA16 GLY 127 H 0.00 0.09 0.10 -0.55 8.43 8.08 1wyqA16 GLY 127 HA2 0.00 0.08 0.19 -0.51 4.01 3.77 1wyqA16 GLY 127 HA3 0.00 0.15 0.25 -0.51 4.01 3.91