============================================================================= 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 7.151 -1.598 -5.802 -99.200 -91.000 TRP6 15 1.020 5.294 -2.230 -4.490 -99.200 -91.000 TYR 23 0.840 -5.872 1.727 -10.120 -99.200 -91.000 HIS 29 0.900 4.090 15.226 -4.910 -99.200 -91.000 PHE 31 1.000 6.125 7.358 1.059 -99.200 -91.000 TRP 35 1.040 0.344 6.287 1.444 -99.200 -91.000 TRP6 35 1.020 0.661 4.266 0.269 -99.200 -91.000 PHE 41 1.000 -2.210 1.977 2.714 -99.200 -91.000 HIS 46 0.900 -8.376 -3.593 -9.170 -99.200 -91.000 HIS 48 0.900 0.641 -6.113 -6.390 -99.200 -91.000 PHE 55 1.000 -9.043 1.903 -7.361 -99.200 -91.000 HIS 64 0.900 -13.151 3.059 10.362 -99.200 -91.000 TYR 65 0.840 -16.298 -0.700 2.840 -99.200 -91.000 PHE 71 1.000 -4.741 -0.359 6.966 -99.200 -91.000 TYR 102 0.840 0.178 -1.700 7.087 -99.200 -91.000 TYR 106 0.840 0.081 -3.526 1.471 -99.200 -91.000 TYR 107 0.840 10.254 -2.601 -2.692 -99.200 -91.000 HIS 108 0.900 10.867 -4.189 2.134 -99.200 -91.000 TYR 109 0.840 3.437 -11.320 0.258 -99.200 -91.000 PHE 110 1.000 1.967 -8.425 -4.008 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wyqA10 GLY 1 HA2 0.05 -0.06 0.22 -0.51 4.01 3.71 1wyqA10 GLY 1 HA3 0.02 -0.02 0.13 -0.51 4.01 3.63 1wyqA10 SER 2 H 0.04 0.22 0.10 -0.55 8.46 8.28 1wyqA10 SER 2 HA 0.03 0.09 0.53 -0.75 4.49 4.38 1wyqA10 SER 2 HB2 0.04 -0.05 0.04 -0.04 3.95 3.93 1wyqA10 SER 2 HB3 0.06 0.18 -0.26 -0.04 3.93 3.88 1wyqA10 SER 3 H 0.02 0.27 0.14 -0.55 8.46 8.34 1wyqA10 SER 3 HA 0.03 0.10 0.76 -0.75 4.49 4.62 1wyqA10 SER 3 HB2 0.02 0.06 -0.19 -0.04 3.95 3.80 1wyqA10 SER 3 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 1wyqA10 GLY 4 H 0.03 0.17 -0.03 -0.55 8.43 8.05 1wyqA10 GLY 4 HA2 0.02 0.15 0.56 -0.51 4.01 4.24 1wyqA10 GLY 4 HA3 0.02 -0.02 0.35 -0.51 4.01 3.85 1wyqA10 SER 5 H 0.02 0.10 0.13 -0.55 8.46 8.17 1wyqA10 SER 5 HA 0.02 0.23 0.80 -0.75 4.49 4.78 1wyqA10 SER 5 HB2 0.02 -0.05 0.03 -0.04 3.95 3.91 1wyqA10 SER 5 HB3 0.02 0.03 -0.00 -0.04 3.93 3.94 1wyqA10 SER 6 H 0.02 0.19 0.10 -0.55 8.46 8.23 1wyqA10 SER 6 HA 0.03 0.13 0.63 -0.75 4.49 4.52 1wyqA10 SER 6 HB2 0.02 -0.01 0.22 -0.04 3.95 4.15 1wyqA10 SER 6 HB3 0.03 0.04 0.08 -0.04 3.93 4.04 1wyqA10 GLY 7 H 0.03 0.33 0.13 -0.55 8.43 8.37 1wyqA10 GLY 7 HA2 0.02 0.24 0.81 -0.51 4.01 4.58 1wyqA10 GLY 7 HA3 0.02 -0.02 0.26 -0.51 4.01 3.77 1wyqA10 ALA 8 H 0.01 0.19 0.15 -0.55 8.40 8.21 1wyqA10 ALA 8 HA 0.01 0.17 0.42 -0.75 4.34 4.19 1wyqA10 ALA 8 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 1wyqA10 LYS 9 H 0.00 0.10 -0.01 -0.55 8.42 7.95 1wyqA10 LYS 9 HA -0.06 0.10 0.34 -0.75 4.32 3.94 1wyqA10 LYS 9 HB2 -0.02 0.03 0.09 -0.04 1.87 1.93 1wyqA10 LYS 9 HB3 0.03 -0.04 0.05 -0.04 1.79 1.80 1wyqA10 LYS 9 HG2 0.16 0.05 -0.24 -0.04 1.46 1.40 1wyqA10 LYS 9 HG3 -0.06 -0.01 -0.00 -0.04 1.46 1.35 1wyqA10 LYS 9 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1wyqA10 LYS 9 HD3 0.04 0.02 -0.02 -0.04 1.68 1.67 1wyqA10 LYS 9 HE2 0.09 0.03 -0.03 -0.04 2.99 3.04 1wyqA10 LYS 9 HE3 0.20 0.05 -0.07 -0.04 2.99 3.13 1wyqA10 ASP 10 H 0.05 0.00 -0.38 -0.55 8.40 7.53 1wyqA10 ASP 10 HA 0.12 0.08 0.37 -0.75 4.63 4.45 1wyqA10 ASP 10 HB2 0.06 -0.03 0.06 -0.04 2.71 2.75 1wyqA10 ASP 10 HB3 0.05 0.02 0.11 -0.04 2.70 2.84 1wyqA10 ALA 11 H 0.03 0.51 -0.14 -0.55 8.40 8.25 1wyqA10 ALA 11 HA 0.03 0.01 0.32 -0.75 4.34 3.95 1wyqA10 ALA 11 HB3 -0.02 0.04 0.10 -0.04 1.41 1.48 1wyqA10 LEU 12 H -0.01 0.38 -0.34 -0.55 8.37 7.86 1wyqA10 LEU 12 HA -0.20 0.06 0.46 -0.75 4.35 3.91 1wyqA10 LEU 12 HB2 -0.13 0.03 0.07 -0.04 1.64 1.57 1wyqA10 LEU 12 HB3 0.07 0.06 0.12 -0.04 1.64 1.85 1wyqA10 LEU 12 HG 0.27 -0.05 -0.22 -0.04 1.64 1.60 1wyqA10 LEU 12 HD13 -0.22 0.01 -0.03 -0.04 0.93 0.64 1wyqA10 LEU 12 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.69 1wyqA10 LEU 13 H 0.32 0.45 0.02 -0.55 8.37 8.61 1wyqA10 LEU 13 HA 0.29 -0.07 0.27 -0.75 4.35 4.09 1wyqA10 LEU 13 HB2 0.37 -0.08 0.04 -0.04 1.64 1.94 1wyqA10 LEU 13 HB3 0.17 0.07 0.17 -0.04 1.64 2.01 1wyqA10 LEU 13 HG 0.00 0.07 -0.31 -0.04 1.64 1.36 1wyqA10 LEU 13 HD13 -0.37 0.02 -0.29 -0.04 0.93 0.25 1wyqA10 LEU 13 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 1wyqA10 LEU 14 H 0.13 0.71 -0.34 -0.55 8.37 8.33 1wyqA10 LEU 14 HA 0.06 0.03 0.39 -0.75 4.35 4.08 1wyqA10 LEU 14 HB2 0.07 -0.05 0.03 -0.04 1.64 1.65 1wyqA10 LEU 14 HB3 0.10 0.18 0.07 -0.04 1.64 1.95 1wyqA10 LEU 14 HG 0.10 0.02 -0.32 -0.04 1.64 1.40 1wyqA10 LEU 14 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 1wyqA10 LEU 14 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 1wyqA10 TRP 15 H 0.25 0.41 -0.13 -0.55 7.97 7.96 1wyqA10 TRP 15 HA 0.06 0.03 0.41 -0.75 4.62 4.37 1wyqA10 TRP 15 HB2 -0.15 0.07 0.20 -0.04 3.23 3.31 1wyqA10 TRP 15 HB3 0.01 -0.00 0.22 -0.04 3.23 3.41 1wyqA10 TRP 15 HD1 0.22 -0.01 0.03 -0.04 7.22 7.41 1wyqA10 TRP 15 HE1 0.25 0.04 -0.01 -0.04 10.20 10.44 1wyqA10 TRP 15 HE3 0.27 -0.05 -0.12 -0.04 7.59 7.64 1wyqA10 TRP 15 HZ2 0.17 0.05 -0.01 -0.04 7.44 7.61 1wyqA10 TRP 15 HZ3 0.47 -0.09 -0.21 -0.04 7.13 7.26 1wyqA10 TRP 15 HH2 0.47 0.11 -0.13 -0.04 7.19 7.59 1wyqA10 CYS 16 H 0.46 0.48 -0.05 -0.55 8.50 8.84 1wyqA10 CYS 16 HA -0.01 0.01 0.33 -0.75 4.58 4.15 1wyqA10 CYS 16 HB2 0.18 0.14 -0.00 -0.04 2.97 3.25 1wyqA10 CYS 16 HB3 0.18 -0.08 -0.01 -0.04 2.97 3.03 1wyqA10 GLN 17 H 0.03 0.39 -0.55 -0.55 8.47 7.80 1wyqA10 GLN 17 HA -0.09 -0.08 0.40 -0.75 4.36 3.84 1wyqA10 GLN 17 HB2 0.00 0.22 0.20 -0.04 2.15 2.53 1wyqA10 GLN 17 HB3 -0.03 -0.05 0.01 -0.04 2.02 1.90 1wyqA10 GLN 17 HG2 -0.06 -0.15 0.10 -0.04 2.40 2.24 1wyqA10 GLN 17 HG3 -0.03 0.14 0.08 -0.04 2.39 2.54 1wyqA10 GLN 17 HE21 -0.02 0.43 0.17 -0.04 6.97 7.50 1wyqA10 GLN 17 HE22 0.03 -0.10 0.06 -0.04 7.69 7.64 1wyqA10 MET 18 H -0.10 0.53 -0.12 -0.55 8.47 8.23 1wyqA10 MET 18 HA -0.09 0.01 0.46 -0.75 4.52 4.15 1wyqA10 MET 18 HB2 -0.25 0.18 0.24 -0.04 2.15 2.28 1wyqA10 MET 18 HB3 -0.13 -0.04 0.03 -0.04 2.03 1.84 1wyqA10 MET 18 HG2 -0.02 -0.05 0.03 -0.04 2.63 2.54 1wyqA10 MET 18 HG3 0.01 0.13 0.01 -0.04 2.56 2.67 1wyqA10 MET 18 HE3 0.18 -0.01 -0.02 -0.04 2.10 2.20 1wyqA10 LYS 19 H -0.34 0.32 -0.18 -0.55 8.42 7.67 1wyqA10 LYS 19 HA -0.23 0.14 0.57 -0.75 4.32 4.05 1wyqA10 LYS 19 HB2 -0.32 -0.05 0.07 -0.04 1.87 1.54 1wyqA10 LYS 19 HB3 -0.36 0.04 0.04 -0.04 1.79 1.47 1wyqA10 LYS 19 HG2 -1.02 0.14 -0.02 -0.04 1.46 0.51 1wyqA10 LYS 19 HG3 -1.12 -0.05 -0.03 -0.04 1.46 0.23 1wyqA10 LYS 19 HD2 -0.34 0.05 -0.04 -0.04 1.69 1.33 1wyqA10 LYS 19 HD3 -0.51 -0.05 -0.20 -0.04 1.68 0.88 1wyqA10 LYS 19 HE2 -1.52 -0.04 -0.05 -0.04 2.99 1.33 1wyqA10 LYS 19 HE3 -0.63 -0.00 -0.04 -0.04 2.99 2.27 1wyqA10 THR 20 H -0.17 0.63 0.05 -0.55 8.28 8.25 1wyqA10 THR 20 HA -0.04 0.01 0.28 -0.75 4.39 3.89 1wyqA10 THR 20 HB -0.14 -0.10 -0.04 -0.04 4.32 3.99 1wyqA10 THR 20 HG23 -0.23 -0.01 -0.02 -0.04 1.22 0.92 1wyqA10 ALA 21 H -0.09 0.08 -1.09 -0.55 8.40 6.76 1wyqA10 ALA 21 HA -0.06 -0.09 0.34 -0.75 4.34 3.77 1wyqA10 ALA 21 HB3 -0.08 0.02 0.07 -0.04 1.41 1.38 1wyqA10 GLY 22 H -0.08 0.12 0.09 -0.55 8.43 8.02 1wyqA10 GLY 22 HA2 -0.13 -0.06 0.35 -0.51 4.01 3.67 1wyqA10 GLY 22 HA3 -0.22 0.22 0.84 -0.51 4.01 4.34 1wyqA10 TYR 23 H -0.09 0.45 -0.36 -0.55 8.29 7.74 1wyqA10 TYR 23 HA -0.21 0.02 0.38 -0.75 4.56 4.00 1wyqA10 TYR 23 HB2 -0.22 0.19 0.09 -0.04 3.06 3.08 1wyqA10 TYR 23 HB3 -0.23 -0.17 -0.12 -0.04 2.98 2.41 1wyqA10 TYR 23 HD2 -0.60 0.07 -0.07 -0.04 7.15 6.51 1wyqA10 TYR 23 HE2 -0.90 0.03 -0.05 -0.04 6.85 5.89 1wyqA10 PRO 24 HA -0.03 0.14 0.47 -0.51 4.44 4.52 1wyqA10 PRO 24 HB2 -0.01 -0.01 -0.00 -0.04 2.28 2.22 1wyqA10 PRO 24 HB3 -0.03 0.06 0.14 -0.04 2.02 2.15 1wyqA10 PRO 24 HG2 0.03 -0.07 0.11 -0.04 2.03 2.06 1wyqA10 PRO 24 HG3 -0.03 0.06 0.10 -0.04 2.03 2.12 1wyqA10 PRO 24 HD2 -0.02 0.01 0.22 -0.04 3.68 3.85 1wyqA10 PRO 24 HD3 -0.11 0.33 0.28 -0.04 3.65 4.11 1wyqA10 ASN 25 H 0.08 0.14 -0.10 -0.55 8.53 8.10 1wyqA10 ASN 25 HA 0.01 0.16 0.56 -0.75 4.76 4.74 1wyqA10 ASN 25 HB2 0.16 0.01 0.03 -0.04 2.88 3.03 1wyqA10 ASN 25 HB3 0.05 -0.05 0.14 -0.04 2.79 2.89 1wyqA10 ASN 25 HD21 0.03 0.02 -0.04 -0.04 7.03 7.00 1wyqA10 ASN 25 HD22 0.06 -0.01 -0.01 -0.04 7.74 7.75 1wyqA10 VAL 26 H 0.00 0.41 -1.04 -0.55 8.24 7.07 1wyqA10 VAL 26 HA -0.08 0.02 0.69 -0.75 4.13 4.00 1wyqA10 VAL 26 HB -0.04 0.20 -0.09 -0.04 2.12 2.15 1wyqA10 VAL 26 HG13 -0.22 -0.04 -0.13 -0.04 0.97 0.54 1wyqA10 VAL 26 HG23 -0.04 -0.06 -0.44 -0.04 0.95 0.37 1wyqA10 ASN 27 H -0.17 0.11 0.01 -0.55 8.53 7.94 1wyqA10 ASN 27 HA -0.11 0.15 0.52 -0.75 4.76 4.56 1wyqA10 ASN 27 HB2 -0.10 -0.09 -0.01 -0.04 2.88 2.64 1wyqA10 ASN 27 HB3 -0.09 0.02 -0.05 -0.04 2.79 2.63 1wyqA10 ASN 27 HD21 -0.07 -0.14 -0.29 -0.04 7.03 6.50 1wyqA10 ASN 27 HD22 -0.05 0.18 -0.16 -0.04 7.74 7.66 1wyqA10 VAL 28 H -0.15 0.28 0.00 -0.55 8.24 7.82 1wyqA10 VAL 28 HA -0.33 0.04 0.81 -0.75 4.13 3.90 1wyqA10 VAL 28 HB -0.15 0.09 0.10 -0.04 2.12 2.12 1wyqA10 VAL 28 HG13 -0.26 0.01 -0.14 -0.04 0.97 0.54 1wyqA10 VAL 28 HG23 -0.36 -0.01 -0.21 -0.04 0.95 0.33 1wyqA10 HIS 29 H -0.10 0.08 0.14 -0.55 8.41 7.98 1wyqA10 HIS 29 HA -0.10 0.31 0.89 -0.75 4.63 4.98 1wyqA10 HIS 29 HB2 -0.09 0.06 -0.13 -0.04 3.26 3.07 1wyqA10 HIS 29 HB3 -0.08 -0.09 0.01 -0.04 3.20 2.99 1wyqA10 HIS 29 HD2 -0.03 -0.07 -0.09 -0.04 6.97 6.73 1wyqA10 HIS 29 HE1 -0.02 0.07 -0.05 -0.04 7.75 7.71 1wyqA10 ASN 30 H -0.10 0.02 0.16 -0.55 8.53 8.06 1wyqA10 ASN 30 HA -0.17 0.31 0.85 -0.75 4.76 4.99 1wyqA10 ASN 30 HB2 0.04 -0.25 0.11 -0.04 2.88 2.74 1wyqA10 ASN 30 HB3 -0.05 0.20 0.00 -0.04 2.79 2.89 1wyqA10 ASN 30 HD21 0.07 0.13 -0.06 -0.04 7.03 7.13 1wyqA10 ASN 30 HD22 0.08 0.12 -0.12 -0.04 7.74 7.78 1wyqA10 PHE 31 H 0.18 0.22 0.09 -0.55 8.34 8.28 1wyqA10 PHE 31 HA 0.53 0.25 0.80 -0.75 4.62 5.45 1wyqA10 PHE 31 HB2 0.07 -0.01 0.11 -0.04 3.15 3.28 1wyqA10 PHE 31 HB3 0.02 -0.02 0.27 -0.04 3.06 3.29 1wyqA10 PHE 31 HD2 0.01 -0.03 -0.04 -0.04 7.28 7.18 1wyqA10 PHE 31 HE2 0.13 0.04 -0.10 -0.04 7.38 7.42 1wyqA10 PHE 31 HZ 0.12 -0.00 -0.07 -0.04 7.32 7.33 1wyqA10 THR 32 H 0.19 0.02 -0.33 -0.55 8.28 7.62 1wyqA10 THR 32 HA 0.19 0.24 0.83 -0.75 4.39 4.89 1wyqA10 THR 32 HB 0.10 0.17 -0.01 -0.04 4.32 4.54 1wyqA10 THR 32 HG23 0.11 -0.01 -0.17 -0.04 1.22 1.10 1wyqA10 THR 33 H 0.09 0.13 0.09 -0.55 8.28 8.03 1wyqA10 THR 33 HA 0.07 0.24 0.71 -0.75 4.39 4.66 1wyqA10 THR 33 HB 0.02 0.06 0.25 -0.04 4.32 4.62 1wyqA10 THR 33 HG23 0.05 0.03 0.09 -0.04 1.22 1.34 1wyqA10 SER 34 H 0.13 -0.00 -0.80 -0.55 8.46 7.24 1wyqA10 SER 34 HA -0.20 0.33 0.95 -0.75 4.49 4.81 1wyqA10 SER 34 HB2 -0.17 -0.20 0.03 -0.04 3.95 3.57 1wyqA10 SER 34 HB3 -0.36 0.11 0.01 -0.04 3.93 3.64 1wyqA10 TRP 35 H 0.24 0.08 -0.10 -0.55 7.97 7.64 1wyqA10 TRP 35 HA -0.25 0.12 0.79 -0.75 4.62 4.53 1wyqA10 TRP 35 HB2 0.01 0.09 -0.11 -0.04 3.23 3.18 1wyqA10 TRP 35 HB3 -0.50 0.01 0.03 -0.04 3.23 2.72 1wyqA10 TRP 35 HD1 -0.01 -0.15 -0.29 -0.04 7.22 6.73 1wyqA10 TRP 35 HE1 -0.15 0.10 -0.00 -0.04 10.20 10.11 1wyqA10 TRP 35 HE3 -3.03 -0.06 -0.07 -0.04 7.59 4.40 1wyqA10 TRP 35 HZ2 0.05 0.04 -0.12 -0.04 7.44 7.38 1wyqA10 TRP 35 HZ3 -0.26 0.04 -0.13 -0.04 7.13 6.74 1wyqA10 TRP 35 HH2 0.12 0.06 -0.09 -0.04 7.19 7.24 1wyqA10 ARG 36 H 0.12 0.00 -0.13 -0.55 8.46 7.90 1wyqA10 ARG 36 HA 0.16 0.16 0.23 -0.75 4.34 4.14 1wyqA10 ARG 36 HB2 0.09 0.13 0.19 -0.04 1.90 2.27 1wyqA10 ARG 36 HB3 0.05 -0.10 0.03 -0.04 1.80 1.75 1wyqA10 ARG 36 HG2 0.08 -0.10 -0.13 -0.04 1.67 1.48 1wyqA10 ARG 36 HG3 0.08 0.15 0.19 -0.04 1.67 2.06 1wyqA10 ARG 36 HD2 0.05 -0.07 -0.27 -0.04 3.22 2.89 1wyqA10 ARG 36 HD3 0.05 0.11 -0.02 -0.04 3.22 3.31 1wyqA10 ASP 37 H 0.02 0.08 -0.26 -0.55 8.40 7.70 1wyqA10 ASP 37 HA 0.04 0.07 0.35 -0.75 4.63 4.34 1wyqA10 ASP 37 HB2 -0.01 0.11 0.03 -0.04 2.71 2.80 1wyqA10 ASP 37 HB3 -0.04 -0.10 0.04 -0.04 2.70 2.56 1wyqA10 GLY 38 H -0.01 0.03 -0.27 -0.55 8.43 7.64 1wyqA10 GLY 38 HA2 0.20 0.09 0.18 -0.51 4.01 3.97 1wyqA10 GLY 38 HA3 0.05 0.26 0.60 -0.51 4.01 4.41 1wyqA10 LEU 39 H -0.06 0.15 -0.16 -0.55 8.37 7.76 1wyqA10 LEU 39 HA -0.18 0.10 0.23 -0.75 4.35 3.74 1wyqA10 LEU 39 HB2 -0.09 -0.07 0.06 -0.04 1.64 1.49 1wyqA10 LEU 39 HB3 -0.03 0.13 -0.11 -0.04 1.64 1.59 1wyqA10 LEU 39 HG -0.11 -0.09 -0.05 -0.04 1.64 1.36 1wyqA10 LEU 39 HD13 -0.05 0.03 -0.03 -0.04 0.93 0.84 1wyqA10 LEU 39 HD23 -0.41 0.01 -0.15 -0.04 0.89 0.30 1wyqA10 ALA 40 H -0.20 0.01 -0.37 -0.55 8.40 7.29 1wyqA10 ALA 40 HA -0.30 0.10 0.30 -0.75 4.34 3.68 1wyqA10 ALA 40 HB3 -0.89 0.03 0.03 -0.04 1.41 0.53 1wyqA10 PHE 41 H -0.07 0.18 -0.11 -0.55 8.34 7.78 1wyqA10 PHE 41 HA 0.36 0.02 0.42 -0.75 4.62 4.66 1wyqA10 PHE 41 HB2 -0.02 0.16 0.16 -0.04 3.15 3.41 1wyqA10 PHE 41 HB3 0.05 -0.01 -0.01 -0.04 3.06 3.05 1wyqA10 PHE 41 HD2 0.09 0.04 0.03 -0.04 7.28 7.40 1wyqA10 PHE 41 HE2 -0.15 0.02 -0.04 -0.04 7.38 7.17 1wyqA10 PHE 41 HZ -0.38 -0.05 -0.05 -0.04 7.32 6.81 1wyqA10 ASN 42 H 0.13 0.46 -0.23 -0.55 8.53 8.33 1wyqA10 ASN 42 HA 0.15 -0.00 0.42 -0.75 4.76 4.57 1wyqA10 ASN 42 HB2 -0.10 0.08 -0.00 -0.04 2.88 2.82 1wyqA10 ASN 42 HB3 -0.01 -0.06 0.09 -0.04 2.79 2.77 1wyqA10 ASN 42 HD21 -0.04 -0.08 -0.60 -0.04 7.03 6.27 1wyqA10 ASN 42 HD22 -0.04 0.46 -0.05 -0.04 7.74 8.07 1wyqA10 ALA 43 H 0.09 0.30 -0.95 -0.55 8.40 7.30 1wyqA10 ALA 43 HA -0.18 0.09 0.71 -0.75 4.34 4.20 1wyqA10 ALA 43 HB3 -0.47 0.02 -0.01 -0.04 1.41 0.91 1wyqA10 ILE 44 H 0.14 0.32 0.07 -0.55 8.25 8.23 1wyqA10 ILE 44 HA -0.09 0.10 0.37 -0.75 4.18 3.80 1wyqA10 ILE 44 HB 0.58 0.03 0.16 -0.04 1.89 2.62 1wyqA10 ILE 44 HG12 0.23 0.01 0.02 -0.04 1.49 1.70 1wyqA10 ILE 44 HG13 0.21 0.13 0.09 -0.04 1.21 1.60 1wyqA10 ILE 44 HG23 0.62 -0.00 -0.08 -0.04 0.93 1.42 1wyqA10 ILE 44 HD13 0.86 -0.03 -0.02 -0.04 0.88 1.64 1wyqA10 VAL 45 H 0.23 0.25 -0.15 -0.55 8.24 8.03 1wyqA10 VAL 45 HA 0.30 0.11 0.45 -0.75 4.13 4.23 1wyqA10 VAL 45 HB 0.19 -0.04 0.06 -0.04 2.12 2.28 1wyqA10 VAL 45 HG13 0.16 -0.02 -0.08 -0.04 0.97 1.00 1wyqA10 VAL 45 HG23 0.20 0.03 0.02 -0.04 0.95 1.16 1wyqA10 HIS 46 H 0.21 0.16 -0.27 -0.55 8.41 7.97 1wyqA10 HIS 46 HA 0.09 0.04 0.06 -0.75 4.63 4.06 1wyqA10 HIS 46 HB2 0.19 0.09 0.11 -0.04 3.26 3.61 1wyqA10 HIS 46 HB3 0.09 0.10 0.03 -0.04 3.20 3.38 1wyqA10 HIS 46 HD2 0.18 -0.01 -0.09 -0.04 6.97 7.00 1wyqA10 HIS 46 HE1 0.06 0.03 0.00 -0.04 7.75 7.80 1wyqA10 LYS 47 H 0.00 0.27 -0.75 -0.55 8.42 7.39 1wyqA10 LYS 47 HA 0.02 -0.01 0.33 -0.75 4.32 3.91 1wyqA10 LYS 47 HB2 -0.11 0.14 0.07 -0.04 1.87 1.93 1wyqA10 LYS 47 HB3 -0.57 0.06 0.05 -0.04 1.79 1.30 1wyqA10 LYS 47 HG2 -0.20 -0.06 0.04 -0.04 1.46 1.19 1wyqA10 LYS 47 HG3 -0.12 -0.04 -0.01 -0.04 1.46 1.25 1wyqA10 LYS 47 HD2 -0.03 -0.10 0.05 -0.04 1.69 1.57 1wyqA10 LYS 47 HD3 0.03 0.12 0.05 -0.04 1.68 1.84 1wyqA10 LYS 47 HE2 -0.10 0.27 0.18 -0.04 2.99 3.30 1wyqA10 LYS 47 HE3 -0.09 -0.11 0.06 -0.04 2.99 2.82 1wyqA10 HIS 48 H -0.40 0.31 -0.11 -0.55 8.41 7.66 1wyqA10 HIS 48 HA -0.07 0.05 0.57 -0.75 4.63 4.42 1wyqA10 HIS 48 HB2 0.09 -0.08 0.19 -0.04 3.26 3.41 1wyqA10 HIS 48 HB3 -0.07 -0.05 0.07 -0.04 3.20 3.10 1wyqA10 HIS 48 HD2 -0.28 0.01 -0.04 -0.04 6.97 6.61 1wyqA10 HIS 48 HE1 -0.01 -0.13 -0.02 -0.04 7.75 7.54 1wyqA10 ARG 49 H 0.14 0.55 -0.05 -0.55 8.46 8.55 1wyqA10 ARG 49 HA 0.05 0.25 0.92 -0.75 4.34 4.80 1wyqA10 ARG 49 HB2 0.13 -0.08 0.15 -0.04 1.90 2.07 1wyqA10 ARG 49 HB3 0.08 -0.10 0.10 -0.04 1.80 1.83 1wyqA10 ARG 49 HG2 0.25 -0.03 -0.49 -0.04 1.67 1.36 1wyqA10 ARG 49 HG3 0.19 -0.03 -0.05 -0.04 1.67 1.74 1wyqA10 ARG 49 HD2 0.09 0.11 0.05 -0.04 3.22 3.43 1wyqA10 ARG 49 HD3 0.14 0.03 -0.05 -0.04 3.22 3.29 1wyqA10 PRO 50 HA -0.52 -0.03 0.48 -0.51 4.44 3.86 1wyqA10 PRO 50 HB2 -0.28 -0.07 0.11 -0.04 2.28 2.00 1wyqA10 PRO 50 HB3 -0.74 0.10 0.14 -0.04 2.02 1.47 1wyqA10 PRO 50 HG2 -0.08 -0.06 -0.01 -0.04 2.03 1.84 1wyqA10 PRO 50 HG3 -0.11 0.06 0.05 -0.04 2.03 1.98 1wyqA10 PRO 50 HD2 -0.03 0.04 0.15 -0.04 3.68 3.80 1wyqA10 PRO 50 HD3 -0.08 0.41 -0.24 -0.04 3.65 3.69 1wyqA10 ASP 51 H -0.02 -0.01 -0.78 -0.55 8.40 7.04 1wyqA10 ASP 51 HA 0.01 0.13 0.53 -0.75 4.63 4.54 1wyqA10 ASP 51 HB2 0.02 -0.04 0.03 -0.04 2.71 2.68 1wyqA10 ASP 51 HB3 0.02 0.01 -0.06 -0.04 2.70 2.63 1wyqA10 LEU 52 H 0.03 0.16 -0.08 -0.55 8.37 7.93 1wyqA10 LEU 52 HA 0.04 0.03 0.36 -0.75 4.35 4.02 1wyqA10 LEU 52 HB2 0.07 -0.02 0.10 -0.04 1.64 1.75 1wyqA10 LEU 52 HB3 0.05 -0.05 0.03 -0.04 1.64 1.63 1wyqA10 LEU 52 HG 0.07 0.04 0.11 -0.04 1.64 1.82 1wyqA10 LEU 52 HD13 0.09 -0.01 -0.00 -0.04 0.93 0.96 1wyqA10 LEU 52 HD23 0.04 -0.00 0.01 -0.04 0.89 0.90 1wyqA10 LEU 53 H 0.08 0.16 -0.16 -0.55 8.37 7.90 1wyqA10 LEU 53 HA 0.08 0.23 0.83 -0.75 4.35 4.74 1wyqA10 LEU 53 HB2 0.10 -0.08 0.04 -0.04 1.64 1.65 1wyqA10 LEU 53 HB3 0.08 0.01 -0.13 -0.04 1.64 1.56 1wyqA10 LEU 53 HG 0.29 0.01 -0.23 -0.04 1.64 1.67 1wyqA10 LEU 53 HD13 0.12 0.07 -0.01 -0.04 0.93 1.07 1wyqA10 LEU 53 HD23 0.14 0.00 -0.06 -0.04 0.89 0.93 1wyqA10 ASP 54 H 0.12 0.15 0.04 -0.55 8.40 8.15 1wyqA10 ASP 54 HA 0.31 0.30 0.98 -0.75 4.63 5.46 1wyqA10 ASP 54 HB2 0.09 -0.01 0.13 -0.04 2.71 2.89 1wyqA10 ASP 54 HB3 0.12 -0.11 0.05 -0.04 2.70 2.72 1wyqA10 PHE 55 H 0.30 0.33 0.06 -0.55 8.34 8.47 1wyqA10 PHE 55 HA -0.07 0.04 0.36 -0.75 4.62 4.20 1wyqA10 PHE 55 HB2 -0.94 0.08 0.12 -0.04 3.15 2.37 1wyqA10 PHE 55 HB3 -0.24 0.02 0.03 -0.04 3.06 2.83 1wyqA10 PHE 55 HD2 -0.16 0.11 -0.15 -0.04 7.28 7.04 1wyqA10 PHE 55 HE2 -0.24 0.03 -0.24 -0.04 7.38 6.89 1wyqA10 PHE 55 HZ -0.31 -0.04 -0.22 -0.04 7.32 6.70 1wyqA10 GLU 56 H 0.17 0.11 -0.13 -0.55 8.60 8.21 1wyqA10 GLU 56 HA 0.12 0.07 0.33 -0.75 4.29 4.05 1wyqA10 GLU 56 HB2 0.10 -0.02 -0.00 -0.04 2.09 2.12 1wyqA10 GLU 56 HB3 0.06 0.04 0.03 -0.04 1.99 2.08 1wyqA10 GLU 56 HG2 0.08 0.02 0.03 -0.04 2.34 2.43 1wyqA10 GLU 56 HG3 0.11 -0.05 0.05 -0.04 2.34 2.41 1wyqA10 SER 57 H 0.06 0.09 -0.75 -0.55 8.46 7.32 1wyqA10 SER 57 HA 0.01 0.09 0.65 -0.75 4.49 4.48 1wyqA10 SER 57 HB2 0.05 -0.09 0.05 -0.04 3.95 3.92 1wyqA10 SER 57 HB3 0.04 0.03 0.08 -0.04 3.93 4.04 1wyqA10 LEU 58 H -0.05 0.34 0.08 -0.55 8.37 8.20 1wyqA10 LEU 58 HA -0.05 -0.06 0.37 -0.75 4.35 3.86 1wyqA10 LEU 58 HB2 -0.41 0.16 0.09 -0.04 1.64 1.45 1wyqA10 LEU 58 HB3 -0.21 -0.11 0.07 -0.04 1.64 1.35 1wyqA10 LEU 58 HG -0.08 0.17 -0.10 -0.04 1.64 1.58 1wyqA10 LEU 58 HD13 -0.30 -0.02 -0.06 -0.04 0.93 0.51 1wyqA10 LEU 58 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.87 1wyqA10 LYS 59 H -0.09 0.11 0.21 -0.55 8.42 8.10 1wyqA10 LYS 59 HA -0.08 0.26 0.78 -0.75 4.32 4.52 1wyqA10 LYS 59 HB2 -0.10 -0.05 0.05 -0.04 1.87 1.72 1wyqA10 LYS 59 HB3 -0.07 -0.11 0.01 -0.04 1.79 1.58 1wyqA10 LYS 59 HG2 -0.06 0.38 -0.36 -0.04 1.46 1.38 1wyqA10 LYS 59 HG3 -0.07 -0.04 -0.04 -0.04 1.46 1.27 1wyqA10 LYS 59 HD2 -0.04 -0.05 0.12 -0.04 1.69 1.67 1wyqA10 LYS 59 HD3 -0.03 0.09 0.02 -0.04 1.68 1.71 1wyqA10 LYS 59 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 1wyqA10 LYS 59 HE3 -0.04 -0.11 -0.02 -0.04 2.99 2.78 1wyqA10 LYS 60 H -0.05 0.27 0.05 -0.55 8.42 8.13 1wyqA10 LYS 60 HA -0.05 0.12 0.70 -0.75 4.32 4.34 1wyqA10 LYS 60 HB2 -0.03 0.01 0.18 -0.04 1.87 1.99 1wyqA10 LYS 60 HB3 -0.05 0.03 0.03 -0.04 1.79 1.76 1wyqA10 LYS 60 HG2 -0.03 0.00 0.03 -0.04 1.46 1.42 1wyqA10 LYS 60 HG3 -0.02 0.04 0.07 -0.04 1.46 1.50 1wyqA10 LYS 60 HD2 -0.05 -0.08 0.02 -0.04 1.69 1.54 1wyqA10 LYS 60 HD3 -0.02 0.05 0.03 -0.04 1.68 1.70 1wyqA10 LYS 60 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1wyqA10 LYS 60 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1wyqA10 CYS 61 H -0.04 0.13 -0.53 -0.55 8.50 7.52 1wyqA10 CYS 61 HA -0.02 0.26 0.93 -0.75 4.58 5.01 1wyqA10 CYS 61 HB2 -0.04 0.02 -0.08 -0.04 2.97 2.83 1wyqA10 CYS 61 HB3 -0.05 -0.02 0.02 -0.04 2.97 2.88 1wyqA10 ASN 62 H -0.03 0.11 0.01 -0.55 8.53 8.08 1wyqA10 ASN 62 HA 0.04 0.24 0.96 -0.75 4.76 5.25 1wyqA10 ASN 62 HB2 -0.02 0.08 0.02 -0.04 2.88 2.91 1wyqA10 ASN 62 HB3 0.01 -0.01 0.22 -0.04 2.79 2.98 1wyqA10 ASN 62 HD21 0.04 0.09 0.03 -0.04 7.03 7.15 1wyqA10 ASN 62 HD22 0.08 0.03 0.02 -0.04 7.74 7.83 1wyqA10 ALA 63 H 0.06 0.33 -0.01 -0.55 8.40 8.23 1wyqA10 ALA 63 HA 0.06 0.09 0.45 -0.75 4.34 4.18 1wyqA10 ALA 63 HB3 0.07 0.04 0.16 -0.04 1.41 1.64 1wyqA10 HIS 64 H 0.18 0.16 0.03 -0.55 8.41 8.23 1wyqA10 HIS 64 HA 0.07 0.15 0.43 -0.75 4.63 4.52 1wyqA10 HIS 64 HB2 0.06 0.06 0.15 -0.04 3.26 3.49 1wyqA10 HIS 64 HB3 0.08 -0.01 0.01 -0.04 3.20 3.23 1wyqA10 HIS 64 HD2 0.07 0.26 -0.18 -0.04 6.97 7.08 1wyqA10 HIS 64 HE1 0.04 0.04 -0.02 -0.04 7.75 7.76 1wyqA10 TYR 65 H 0.21 0.10 -0.69 -0.55 8.29 7.36 1wyqA10 TYR 65 HA -0.08 0.05 0.54 -0.75 4.56 4.32 1wyqA10 TYR 65 HB2 0.01 -0.03 0.07 -0.04 3.06 3.07 1wyqA10 TYR 65 HB3 -0.00 0.20 0.16 -0.04 2.98 3.29 1wyqA10 TYR 65 HD2 -0.02 0.02 -0.20 -0.04 7.15 6.91 1wyqA10 TYR 65 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.78 1wyqA10 ASN 66 H 0.14 0.43 0.15 -0.55 8.53 8.71 1wyqA10 ASN 66 HA 0.05 0.03 0.48 -0.75 4.76 4.57 1wyqA10 ASN 66 HB2 0.03 0.20 0.21 -0.04 2.88 3.27 1wyqA10 ASN 66 HB3 -0.02 -0.16 -0.05 -0.04 2.79 2.52 1wyqA10 ASN 66 HD21 0.02 -0.10 -0.15 -0.04 7.03 6.76 1wyqA10 ASN 66 HD22 -0.01 0.24 0.10 -0.04 7.74 8.03 1wyqA10 LEU 67 H -0.02 0.66 -0.11 -0.55 8.37 8.34 1wyqA10 LEU 67 HA -0.28 0.04 0.57 -0.75 4.35 3.93 1wyqA10 LEU 67 HB2 0.03 0.00 0.22 -0.04 1.64 1.85 1wyqA10 LEU 67 HB3 0.02 -0.10 0.02 -0.04 1.64 1.54 1wyqA10 LEU 67 HG 0.06 0.24 0.03 -0.04 1.64 1.94 1wyqA10 LEU 67 HD13 0.17 0.01 0.03 -0.04 0.93 1.11 1wyqA10 LEU 67 HD23 0.17 -0.05 -0.20 -0.04 0.89 0.77 1wyqA10 GLN 68 H -0.13 0.49 0.14 -0.55 8.47 8.42 1wyqA10 GLN 68 HA 0.14 -0.03 0.38 -0.75 4.36 4.09 1wyqA10 GLN 68 HB2 -0.12 -0.02 0.09 -0.04 2.15 2.06 1wyqA10 GLN 68 HB3 -0.32 0.03 0.23 -0.04 2.02 1.91 1wyqA10 GLN 68 HG2 -0.29 -0.01 0.26 -0.04 2.40 2.33 1wyqA10 GLN 68 HG3 -0.26 0.01 -0.09 -0.04 2.39 2.02 1wyqA10 GLN 68 HE21 -0.17 0.02 -0.01 -0.04 6.97 6.77 1wyqA10 GLN 68 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1wyqA10 ASN 69 H -0.27 0.37 -0.43 -0.55 8.53 7.66 1wyqA10 ASN 69 HA -0.19 0.01 0.37 -0.75 4.76 4.20 1wyqA10 ASN 69 HB2 -0.63 0.06 0.15 -0.04 2.88 2.42 1wyqA10 ASN 69 HB3 -0.24 0.05 0.11 -0.04 2.79 2.67 1wyqA10 ASN 69 HD21 -0.05 0.02 -0.02 -0.04 7.03 6.94 1wyqA10 ASN 69 HD22 -0.28 0.00 0.02 -0.04 7.74 7.44 1wyqA10 ALA 70 H -0.18 0.37 -0.22 -0.55 8.40 7.83 1wyqA10 ALA 70 HA -0.01 0.01 0.38 -0.75 4.34 3.96 1wyqA10 ALA 70 HB3 -0.16 0.06 0.05 -0.04 1.41 1.31 1wyqA10 PHE 71 H -0.36 0.64 -0.10 -0.55 8.34 7.97 1wyqA10 PHE 71 HA 0.04 -0.02 0.32 -0.75 4.62 4.20 1wyqA10 PHE 71 HB2 -0.08 0.10 0.10 -0.04 3.15 3.23 1wyqA10 PHE 71 HB3 -0.01 -0.00 -0.03 -0.04 3.06 2.98 1wyqA10 PHE 71 HD2 -0.18 -0.02 -0.17 -0.04 7.28 6.88 1wyqA10 PHE 71 HE2 -0.90 -0.05 -0.20 -0.04 7.38 6.18 1wyqA10 PHE 71 HZ -0.46 -0.01 -0.15 -0.04 7.32 6.66 1wyqA10 ASN 72 H 0.08 0.72 -0.14 -0.55 8.53 8.63 1wyqA10 ASN 72 HA 0.05 0.02 0.40 -0.75 4.76 4.49 1wyqA10 ASN 72 HB2 -0.02 0.12 0.18 -0.04 2.88 3.12 1wyqA10 ASN 72 HB3 -0.00 -0.03 0.02 -0.04 2.79 2.73 1wyqA10 ASN 72 HD21 0.01 -0.06 0.01 -0.04 7.03 6.95 1wyqA10 ASN 72 HD22 0.03 -0.01 0.01 -0.04 7.74 7.72 1wyqA10 LEU 73 H 0.02 0.67 -0.05 -0.55 8.37 8.45 1wyqA10 LEU 73 HA 0.02 0.02 0.44 -0.75 4.35 4.07 1wyqA10 LEU 73 HB2 0.04 0.13 0.22 -0.04 1.64 1.98 1wyqA10 LEU 73 HB3 0.04 -0.06 0.01 -0.04 1.64 1.58 1wyqA10 LEU 73 HG -0.00 0.11 0.05 -0.04 1.64 1.76 1wyqA10 LEU 73 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 1wyqA10 LEU 73 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 1wyqA10 ALA 74 H 0.09 0.71 -0.11 -0.55 8.40 8.54 1wyqA10 ALA 74 HA -0.04 -0.03 0.53 -0.75 4.34 4.04 1wyqA10 ALA 74 HB3 0.13 0.02 0.03 -0.04 1.41 1.56 1wyqA10 GLU 75 H 0.08 0.55 -0.20 -0.55 8.60 8.49 1wyqA10 GLU 75 HA -0.00 0.10 0.64 -0.75 4.29 4.28 1wyqA10 GLU 75 HB2 0.09 0.04 0.13 -0.04 2.09 2.31 1wyqA10 GLU 75 HB3 0.04 0.00 0.10 -0.04 1.99 2.09 1wyqA10 GLU 75 HG2 -0.01 0.04 0.23 -0.04 2.34 2.56 1wyqA10 GLU 75 HG3 0.00 -0.12 0.22 -0.04 2.34 2.40 1wyqA10 LYS 76 H 0.00 0.15 -0.54 -0.55 8.42 7.47 1wyqA10 LYS 76 HA -0.01 0.19 0.91 -0.75 4.32 4.65 1wyqA10 LYS 76 HB2 0.00 0.01 0.01 -0.04 1.87 1.85 1wyqA10 LYS 76 HB3 0.00 -0.08 0.18 -0.04 1.79 1.84 1wyqA10 LYS 76 HG2 0.00 -0.05 -0.03 -0.04 1.46 1.33 1wyqA10 LYS 76 HG3 -0.00 0.03 -0.16 -0.04 1.46 1.29 1wyqA10 LYS 76 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.61 1wyqA10 LYS 76 HD3 -0.01 0.08 0.07 -0.04 1.68 1.79 1wyqA10 LYS 76 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.89 1wyqA10 LYS 76 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1wyqA10 GLU 77 H -0.01 0.46 0.28 -0.55 8.60 8.78 1wyqA10 GLU 77 HA -0.01 0.04 0.42 -0.75 4.29 3.99 1wyqA10 GLU 77 HB2 -0.00 -0.03 0.20 -0.04 2.09 2.22 1wyqA10 GLU 77 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 1wyqA10 GLU 77 HG2 0.01 -0.01 0.24 -0.04 2.34 2.54 1wyqA10 GLU 77 HG3 0.03 -0.08 0.09 -0.04 2.34 2.33 1wyqA10 LEU 78 H -0.09 0.12 0.09 -0.55 8.37 7.95 1wyqA10 LEU 78 HA -0.22 0.08 0.48 -0.75 4.35 3.94 1wyqA10 LEU 78 HB2 -0.30 0.19 0.14 -0.04 1.64 1.63 1wyqA10 LEU 78 HB3 -0.81 -0.02 0.01 -0.04 1.64 0.78 1wyqA10 LEU 78 HG -0.12 -0.04 0.10 -0.04 1.64 1.54 1wyqA10 LEU 78 HD13 -0.32 -0.02 0.01 -0.04 0.93 0.56 1wyqA10 LEU 78 HD23 -0.17 0.01 -0.04 -0.04 0.89 0.65 1wyqA10 GLY 79 H -0.11 0.14 -0.40 -0.55 8.43 7.51 1wyqA10 GLY 79 HA2 -0.06 0.17 0.06 -0.51 4.01 3.66 1wyqA10 GLY 79 HA3 -0.09 0.12 0.56 -0.51 4.01 4.09 1wyqA10 LEU 80 H -0.09 0.36 0.18 -0.55 8.37 8.27 1wyqA10 LEU 80 HA -0.11 0.19 0.77 -0.75 4.35 4.44 1wyqA10 LEU 80 HB2 -0.02 -0.03 -0.18 -0.04 1.64 1.37 1wyqA10 LEU 80 HB3 -0.10 -0.05 -0.06 -0.04 1.64 1.39 1wyqA10 LEU 80 HG -0.34 0.06 -0.33 -0.04 1.64 0.99 1wyqA10 LEU 80 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.64 1wyqA10 LEU 80 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.66 1wyqA10 THR 81 H -0.11 0.14 0.09 -0.55 8.28 7.85 1wyqA10 THR 81 HA -0.06 0.16 0.75 -0.75 4.39 4.49 1wyqA10 THR 81 HB -0.11 -0.05 0.13 -0.04 4.32 4.25 1wyqA10 THR 81 HG23 -0.07 0.00 -0.13 -0.04 1.22 0.99 1wyqA10 LYS 82 H -0.04 0.23 0.12 -0.55 8.42 8.18 1wyqA10 LYS 82 HA 0.04 -0.07 0.41 -0.75 4.32 3.95 1wyqA10 LYS 82 HB2 -0.04 0.02 0.18 -0.04 1.87 1.98 1wyqA10 LYS 82 HB3 -0.14 0.13 0.03 -0.04 1.79 1.78 1wyqA10 LYS 82 HG2 0.02 -0.10 -0.01 -0.04 1.46 1.33 1wyqA10 LYS 82 HG3 0.10 0.07 -0.01 -0.04 1.46 1.57 1wyqA10 LYS 82 HD2 0.11 0.02 -0.29 -0.04 1.69 1.49 1wyqA10 LYS 82 HD3 0.01 0.05 0.01 -0.04 1.68 1.71 1wyqA10 LYS 82 HE2 -0.16 -0.03 -0.00 -0.04 2.99 2.75 1wyqA10 LYS 82 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 1wyqA10 LEU 83 H -0.14 0.08 0.29 -0.55 8.37 8.06 1wyqA10 LEU 83 HA -0.06 0.16 0.63 -0.75 4.35 4.32 1wyqA10 LEU 83 HB2 0.06 -0.06 0.09 -0.04 1.64 1.68 1wyqA10 LEU 83 HB3 -0.05 -0.00 0.10 -0.04 1.64 1.65 1wyqA10 LEU 83 HG -0.42 0.13 0.19 -0.04 1.64 1.51 1wyqA10 LEU 83 HD13 -0.17 -0.02 -0.02 -0.04 0.93 0.68 1wyqA10 LEU 83 HD23 -0.12 0.02 -0.04 -0.04 0.89 0.70 1wyqA10 LEU 84 H 0.14 -0.04 0.05 -0.55 8.37 7.97 1wyqA10 LEU 84 HA -0.07 0.24 0.86 -0.75 4.35 4.63 1wyqA10 LEU 84 HB2 -0.39 -0.02 -0.01 -0.04 1.64 1.19 1wyqA10 LEU 84 HB3 -0.11 -0.10 0.14 -0.04 1.64 1.53 1wyqA10 LEU 84 HG 0.13 -0.11 -0.03 -0.04 1.64 1.59 1wyqA10 LEU 84 HD13 -0.06 -0.04 0.04 -0.04 0.93 0.83 1wyqA10 LEU 84 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1wyqA10 ASP 85 H -0.12 0.12 0.17 -0.55 8.40 8.03 1wyqA10 ASP 85 HA -0.24 0.35 0.92 -0.75 4.63 4.91 1wyqA10 ASP 85 HB2 -0.03 -0.02 0.09 -0.04 2.71 2.72 1wyqA10 ASP 85 HB3 0.01 -0.14 0.08 -0.04 2.70 2.61 1wyqA10 PRO 86 HA 0.36 0.11 0.43 -0.51 4.44 4.83 1wyqA10 PRO 86 HB2 -0.04 0.10 0.16 -0.04 2.28 2.46 1wyqA10 PRO 86 HB3 0.20 -0.02 0.11 -0.04 2.02 2.26 1wyqA10 PRO 86 HG2 0.15 0.07 0.07 -0.04 2.03 2.28 1wyqA10 PRO 86 HG3 0.01 0.10 0.13 -0.04 2.03 2.23 1wyqA10 PRO 86 HD2 0.02 0.14 0.25 -0.04 3.68 4.05 1wyqA10 PRO 86 HD3 -0.03 0.23 0.18 -0.04 3.65 3.99 1wyqA10 GLU 87 H 0.13 0.03 -0.39 -0.55 8.60 7.83 1wyqA10 GLU 87 HA 0.14 0.25 0.87 -0.75 4.29 4.79 1wyqA10 GLU 87 HB2 0.01 0.07 0.07 -0.04 2.09 2.20 1wyqA10 GLU 87 HB3 0.08 0.02 0.01 -0.04 1.99 2.05 1wyqA10 GLU 87 HG2 0.11 -0.09 0.02 -0.04 2.34 2.34 1wyqA10 GLU 87 HG3 0.05 0.03 -0.17 -0.04 2.34 2.21 1wyqA10 ASP 88 H 0.07 -0.02 -0.21 -0.55 8.40 7.69 1wyqA10 ASP 88 HA 0.03 0.24 0.67 -0.75 4.63 4.82 1wyqA10 ASP 88 HB2 0.00 -0.14 0.17 -0.04 2.71 2.70 1wyqA10 ASP 88 HB3 0.01 0.03 -0.01 -0.04 2.70 2.70 1wyqA10 VAL 89 H 0.09 0.33 0.03 -0.55 8.24 8.15 1wyqA10 VAL 89 HA 0.09 0.03 0.49 -0.75 4.13 4.00 1wyqA10 VAL 89 HB 0.22 0.05 0.05 -0.04 2.12 2.40 1wyqA10 VAL 89 HG13 0.26 0.02 -0.18 -0.04 0.97 1.03 1wyqA10 VAL 89 HG23 0.08 -0.01 -0.00 -0.04 0.95 0.97 1wyqA10 ASN 90 H 0.13 0.03 -0.38 -0.55 8.53 7.76 1wyqA10 ASN 90 HA 0.11 0.09 0.42 -0.75 4.76 4.63 1wyqA10 ASN 90 HB2 0.14 0.09 0.13 -0.04 2.88 3.20 1wyqA10 ASN 90 HB3 0.11 0.01 0.16 -0.04 2.79 3.03 1wyqA10 ASN 90 HD21 0.13 -0.03 0.10 -0.04 7.03 7.19 1wyqA10 ASN 90 HD22 0.07 -0.06 0.05 -0.04 7.74 7.76 1wyqA10 VAL 91 H 0.08 0.50 0.31 -0.55 8.24 8.58 1wyqA10 VAL 91 HA 0.04 0.14 0.64 -0.75 4.13 4.20 1wyqA10 VAL 91 HB 0.05 0.15 -0.40 -0.04 2.12 1.88 1wyqA10 VAL 91 HG13 0.06 0.02 -0.38 -0.04 0.97 0.63 1wyqA10 VAL 91 HG23 0.03 -0.04 0.02 -0.04 0.95 0.92 1wyqA10 ASP 92 H 0.03 0.16 0.08 -0.55 8.40 8.12 1wyqA10 ASP 92 HA 0.03 0.06 0.40 -0.75 4.63 4.37 1wyqA10 ASP 92 HB2 0.03 -0.03 0.16 -0.04 2.71 2.82 1wyqA10 ASP 92 HB3 0.03 0.04 -0.01 -0.04 2.70 2.72 1wyqA10 GLN 93 H 0.04 0.07 -0.17 -0.55 8.47 7.86 1wyqA10 GLN 93 HA 0.05 0.16 0.81 -0.75 4.36 4.63 1wyqA10 GLN 93 HB2 0.03 -0.03 0.13 -0.04 2.15 2.23 1wyqA10 GLN 93 HB3 0.04 0.03 0.10 -0.04 2.02 2.14 1wyqA10 GLN 93 HG2 0.04 0.01 0.01 -0.04 2.40 2.42 1wyqA10 GLN 93 HG3 0.03 -0.05 -0.39 -0.04 2.39 1.94 1wyqA10 GLN 93 HE21 0.02 0.02 -0.04 -0.04 6.97 6.92 1wyqA10 GLN 93 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 1wyqA10 PRO 94 HA 0.05 0.14 0.37 -0.51 4.44 4.49 1wyqA10 PRO 94 HB2 0.08 -0.12 0.08 -0.04 2.28 2.29 1wyqA10 PRO 94 HB3 0.08 0.24 0.16 -0.04 2.02 2.46 1wyqA10 PRO 94 HG2 0.12 -0.20 0.02 -0.04 2.03 1.93 1wyqA10 PRO 94 HG3 0.13 0.20 0.09 -0.04 2.03 2.41 1wyqA10 PRO 94 HD2 0.08 -0.02 -0.05 -0.04 3.68 3.65 1wyqA10 PRO 94 HD3 0.07 0.40 -0.30 -0.04 3.65 3.79 1wyqA10 ASP 95 H 0.05 0.21 0.09 -0.55 8.40 8.20 1wyqA10 ASP 95 HA 0.03 0.23 0.93 -0.75 4.63 5.07 1wyqA10 ASP 95 HB2 0.02 0.05 0.21 -0.04 2.71 2.95 1wyqA10 ASP 95 HB3 0.01 -0.16 0.11 -0.04 2.70 2.62 1wyqA10 GLU 96 H 0.06 0.33 0.08 -0.55 8.60 8.52 1wyqA10 GLU 96 HA 0.09 0.41 0.45 -0.75 4.29 4.48 1wyqA10 GLU 96 HB2 0.15 -0.03 0.05 -0.04 2.09 2.22 1wyqA10 GLU 96 HB3 0.13 0.00 -0.05 -0.04 1.99 2.03 1wyqA10 GLU 96 HG2 0.03 -0.15 0.10 -0.04 2.34 2.28 1wyqA10 GLU 96 HG3 0.02 0.04 -0.12 -0.04 2.34 2.24 1wyqA10 LYS 97 H -0.00 0.11 -0.31 -0.55 8.42 7.67 1wyqA10 LYS 97 HA -0.08 0.09 0.46 -0.75 4.32 4.04 1wyqA10 LYS 97 HB2 -0.02 0.02 0.01 -0.04 1.87 1.84 1wyqA10 LYS 97 HB3 -0.03 0.08 0.03 -0.04 1.79 1.83 1wyqA10 LYS 97 HG2 -0.01 -0.12 0.02 -0.04 1.46 1.32 1wyqA10 LYS 97 HG3 -0.01 0.08 0.02 -0.04 1.46 1.50 1wyqA10 LYS 97 HD2 -0.02 0.05 0.00 -0.04 1.69 1.68 1wyqA10 LYS 97 HD3 -0.03 0.05 0.02 -0.04 1.68 1.67 1wyqA10 LYS 97 HE2 -0.08 0.00 -0.03 -0.04 2.99 2.84 1wyqA10 LYS 97 HE3 -0.04 -0.06 -0.09 -0.04 2.99 2.75 1wyqA10 SER 98 H -0.01 0.21 -0.27 -0.55 8.46 7.84 1wyqA10 SER 98 HA -0.02 0.15 0.54 -0.75 4.49 4.41 1wyqA10 SER 98 HB2 -0.00 -0.06 0.11 -0.04 3.95 3.96 1wyqA10 SER 98 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 1wyqA10 ILE 99 H -0.05 0.21 -0.43 -0.55 8.25 7.44 1wyqA10 ILE 99 HA -0.04 0.13 0.83 -0.75 4.18 4.35 1wyqA10 ILE 99 HB -0.08 0.10 0.21 -0.04 1.89 2.08 1wyqA10 ILE 99 HG12 0.03 -0.02 -0.08 -0.04 1.49 1.37 1wyqA10 ILE 99 HG13 0.02 0.11 -0.11 -0.04 1.21 1.18 1wyqA10 ILE 99 HG23 -0.44 -0.03 -0.15 -0.04 0.93 0.28 1wyqA10 ILE 99 HD13 0.12 0.05 -0.08 -0.04 0.88 0.93 1wyqA10 ILE 100 H -0.19 0.73 0.24 -0.55 8.25 8.48 1wyqA10 ILE 100 HA -0.44 -0.01 0.32 -0.75 4.18 3.30 1wyqA10 ILE 100 HB -0.27 0.03 0.12 -0.04 1.89 1.72 1wyqA10 ILE 100 HG12 -1.99 -0.03 0.06 -0.04 1.49 -0.51 1wyqA10 ILE 100 HG13 -0.49 0.08 0.24 -0.04 1.21 1.00 1wyqA10 ILE 100 HG23 -0.42 -0.00 -0.10 -0.04 0.93 0.36 1wyqA10 ILE 100 HD13 -0.27 -0.04 -0.14 -0.04 0.88 0.39 1wyqA10 THR 101 H -0.11 0.17 -0.65 -0.55 8.28 7.15 1wyqA10 THR 101 HA -0.05 0.05 0.38 -0.75 4.39 4.01 1wyqA10 THR 101 HB -0.03 0.02 -0.04 -0.04 4.32 4.24 1wyqA10 THR 101 HG23 -0.03 0.00 -0.05 -0.04 1.22 1.10 1wyqA10 TYR 102 H 0.04 0.23 -0.17 -0.55 8.29 7.84 1wyqA10 TYR 102 HA -0.07 0.07 0.44 -0.75 4.56 4.25 1wyqA10 TYR 102 HB2 -0.11 0.07 0.20 -0.04 3.06 3.18 1wyqA10 TYR 102 HB3 -0.13 -0.05 0.22 -0.04 2.98 2.98 1wyqA10 TYR 102 HD2 -0.23 -0.01 -0.23 -0.04 7.15 6.63 1wyqA10 TYR 102 HE2 -0.20 -0.01 0.00 -0.04 6.85 6.60 1wyqA10 VAL 103 H -0.01 0.39 -0.03 -0.55 8.24 8.04 1wyqA10 VAL 103 HA -0.07 0.01 0.32 -0.75 4.13 3.63 1wyqA10 VAL 103 HB -0.62 -0.04 0.01 -0.04 2.12 1.43 1wyqA10 VAL 103 HG13 -0.17 0.06 -0.11 -0.04 0.97 0.70 1wyqA10 VAL 103 HG23 0.24 -0.01 -0.08 -0.04 0.95 1.06 1wyqA10 ALA 104 H -0.03 0.38 -0.69 -0.55 8.40 7.50 1wyqA10 ALA 104 HA -0.11 -0.05 0.33 -0.75 4.34 3.76 1wyqA10 ALA 104 HB3 -0.01 0.05 0.12 -0.04 1.41 1.54 1wyqA10 THR 105 H 0.06 0.74 -0.28 -0.55 8.28 8.25 1wyqA10 THR 105 HA 0.16 -0.00 0.48 -0.75 4.39 4.28 1wyqA10 THR 105 HB 0.06 -0.04 0.07 -0.04 4.32 4.37 1wyqA10 THR 105 HG23 -0.08 0.05 0.14 -0.04 1.22 1.29 1wyqA10 TYR 106 H 0.42 0.42 -0.12 -0.55 8.29 8.46 1wyqA10 TYR 106 HA 0.34 0.03 0.40 -0.75 4.56 4.58 1wyqA10 TYR 106 HB2 0.49 0.19 0.15 -0.04 3.06 3.85 1wyqA10 TYR 106 HB3 0.74 -0.00 0.01 -0.04 2.98 3.68 1wyqA10 TYR 106 HD2 0.40 -0.05 -0.06 -0.04 7.15 7.41 1wyqA10 TYR 106 HE2 0.34 0.01 -0.05 -0.04 6.85 7.10 1wyqA10 TYR 107 H 0.04 0.28 -0.43 -0.55 8.29 7.62 1wyqA10 TYR 107 HA -1.64 0.14 0.63 -0.75 4.56 2.94 1wyqA10 TYR 107 HB2 -1.52 -0.05 0.01 -0.04 3.06 1.46 1wyqA10 TYR 107 HB3 -0.63 0.07 0.12 -0.04 2.98 2.49 1wyqA10 TYR 107 HD2 -1.98 0.02 -0.03 -0.04 7.15 5.13 1wyqA10 TYR 107 HE2 -0.15 -0.01 -0.06 -0.04 6.85 6.59 1wyqA10 HIS 108 H -0.22 0.53 0.07 -0.55 8.41 8.24 1wyqA10 HIS 108 HA -0.46 0.05 0.46 -0.75 4.63 3.93 1wyqA10 HIS 108 HB2 -0.02 -0.02 0.21 -0.04 3.26 3.39 1wyqA10 HIS 108 HB3 -0.08 -0.01 0.00 -0.04 3.20 3.07 1wyqA10 HIS 108 HD2 0.01 -0.04 -0.18 -0.04 6.97 6.71 1wyqA10 HIS 108 HE1 0.15 -0.04 -0.04 -0.04 7.75 7.78 1wyqA10 TYR 109 H 0.16 0.54 0.08 -0.55 8.29 8.53 1wyqA10 TYR 109 HA -0.08 0.02 0.33 -0.75 4.56 4.08 1wyqA10 TYR 109 HB2 -0.07 -0.04 0.10 -0.04 3.06 3.01 1wyqA10 TYR 109 HB3 -0.10 0.03 0.15 -0.04 2.98 3.01 1wyqA10 TYR 109 HD2 -0.53 -0.04 -0.04 -0.04 7.15 6.50 1wyqA10 TYR 109 HE2 -0.53 0.01 -0.03 -0.04 6.85 6.26 1wyqA10 PHE 110 H 0.20 0.20 -0.21 -0.55 8.34 7.97 1wyqA10 PHE 110 HA -0.29 0.00 0.31 -0.75 4.62 3.88 1wyqA10 PHE 110 HB2 0.13 0.20 0.11 -0.04 3.15 3.55 1wyqA10 PHE 110 HB3 0.03 0.02 -0.07 -0.04 3.06 3.00 1wyqA10 PHE 110 HD2 0.08 0.15 0.08 -0.04 7.28 7.54 1wyqA10 PHE 110 HE2 0.11 -0.05 -0.01 -0.04 7.38 7.39 1wyqA10 PHE 110 HZ 0.18 -0.06 0.01 -0.04 7.32 7.40 1wyqA10 SER 111 H -0.12 0.21 -0.55 -0.55 8.46 7.46 1wyqA10 SER 111 HA -0.05 -0.06 0.31 -0.75 4.49 3.93 1wyqA10 SER 111 HB2 -0.69 -0.04 0.15 -0.04 3.95 3.33 1wyqA10 SER 111 HB3 -0.41 0.08 0.29 -0.04 3.93 3.85 1wyqA10 LYS 112 H -0.16 0.63 -0.09 -0.55 8.42 8.25 1wyqA10 LYS 112 HA -0.10 -0.11 0.33 -0.75 4.32 3.68 1wyqA10 LYS 112 HB2 -0.22 0.23 0.16 -0.04 1.87 1.99 1wyqA10 LYS 112 HB3 -0.12 -0.12 0.00 -0.04 1.79 1.51 1wyqA10 LYS 112 HG2 -0.10 0.26 0.06 -0.04 1.46 1.64 1wyqA10 LYS 112 HG3 -0.09 -0.11 -0.00 -0.04 1.46 1.22 1wyqA10 LYS 112 HD2 -0.07 -0.03 0.01 -0.04 1.69 1.56 1wyqA10 LYS 112 HD3 -0.09 -0.01 0.01 -0.04 1.68 1.55 1wyqA10 LYS 112 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.84 1wyqA10 LYS 112 HE3 -0.07 -0.06 -0.02 -0.04 2.99 2.80 1wyqA10 MET 113 H -0.19 0.24 -0.36 -0.55 8.47 7.62 1wyqA10 MET 113 HA -0.09 -0.12 0.33 -0.75 4.52 3.89 1wyqA10 MET 113 HB2 -0.03 0.30 0.05 -0.04 2.15 2.43 1wyqA10 MET 113 HB3 -0.04 -0.14 0.10 -0.04 2.03 1.92 1wyqA10 MET 113 HG2 -0.37 0.09 0.05 -0.04 2.63 2.36 1wyqA10 MET 113 HG3 -0.17 -0.06 0.04 -0.04 2.56 2.33 1wyqA10 MET 113 HE3 -0.30 -0.01 -0.04 -0.04 2.10 1.71 1wyqA10 LYS 114 H -0.02 -0.02 0.16 -0.55 8.42 7.98 1wyqA10 LYS 114 HA -0.01 -0.00 0.44 -0.75 4.32 3.99 1wyqA10 LYS 114 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 1wyqA10 LYS 114 HB3 -0.00 -0.04 0.18 -0.04 1.79 1.89 1wyqA10 LYS 114 HG2 0.01 -0.04 0.12 -0.04 1.46 1.51 1wyqA10 LYS 114 HG3 0.02 0.01 0.11 -0.04 1.46 1.55 1wyqA10 LYS 114 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 1wyqA10 LYS 114 HD3 0.00 -0.01 0.08 -0.04 1.68 1.71 1wyqA10 LYS 114 HE2 0.01 -0.02 0.04 -0.04 2.99 2.98 1wyqA10 LYS 114 HE3 0.01 0.00 0.06 -0.04 2.99 3.02 1wyqA10 ALA 115 H -0.00 0.17 0.32 -0.55 8.40 8.35 1wyqA10 ALA 115 HA 0.04 0.05 0.74 -0.75 4.34 4.41 1wyqA10 ALA 115 HB3 0.03 0.06 0.12 -0.04 1.41 1.58 1wyqA10 LEU 116 H 0.05 0.09 0.19 -0.55 8.37 8.16 1wyqA10 LEU 116 HA 0.03 0.18 0.75 -0.75 4.35 4.56 1wyqA10 LEU 116 HB2 0.04 -0.00 0.09 -0.04 1.64 1.72 1wyqA10 LEU 116 HB3 0.04 -0.00 0.08 -0.04 1.64 1.72 1wyqA10 LEU 116 HG 0.06 0.04 -0.34 -0.04 1.64 1.36 1wyqA10 LEU 116 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.91 1wyqA10 LEU 116 HD23 0.09 -0.01 0.07 -0.04 0.89 0.99 1wyqA10 ALA 117 H 0.05 -0.01 0.05 -0.55 8.40 7.94 1wyqA10 ALA 117 HA 0.06 -0.01 0.42 -0.75 4.34 4.05 1wyqA10 ALA 117 HB3 0.05 0.01 0.01 -0.04 1.41 1.44 1wyqA10 VAL 118 H 0.03 0.12 0.19 -0.55 8.24 8.03 1wyqA10 VAL 118 HA 0.00 0.18 0.93 -0.75 4.13 4.48 1wyqA10 VAL 118 HB 0.01 0.09 -0.03 -0.04 2.12 2.15 1wyqA10 VAL 118 HG13 0.02 -0.02 0.10 -0.04 0.97 1.03 1wyqA10 VAL 118 HG23 0.00 -0.01 -0.00 -0.04 0.95 0.90 1wyqA10 GLU 119 H -0.01 0.15 0.09 -0.55 8.60 8.28 1wyqA10 GLU 119 HA 0.00 0.05 0.39 -0.75 4.29 3.99 1wyqA10 GLU 119 HB2 -0.03 -0.14 0.05 -0.04 2.09 1.93 1wyqA10 GLU 119 HB3 -0.03 0.07 0.05 -0.04 1.99 2.03 1wyqA10 GLU 119 HG2 -0.02 0.00 0.04 -0.04 2.34 2.32 1wyqA10 GLU 119 HG3 -0.02 0.01 -0.23 -0.04 2.34 2.06 1wyqA10 GLY 120 H -0.01 -0.01 0.10 -0.55 8.43 7.97 1wyqA10 GLY 120 HA2 -0.00 0.15 0.57 -0.51 4.01 4.22 1wyqA10 GLY 120 HA3 0.00 0.06 0.28 -0.51 4.01 3.85 1wyqA10 LYS 121 H -0.00 0.15 0.17 -0.55 8.42 8.18 1wyqA10 LYS 121 HA -0.01 0.16 0.64 -0.75 4.32 4.35 1wyqA10 LYS 121 HB2 -0.00 0.12 -0.29 -0.04 1.87 1.66 1wyqA10 LYS 121 HB3 -0.00 -0.06 -0.05 -0.04 1.79 1.64 1wyqA10 LYS 121 HG2 -0.01 -0.11 -0.21 -0.04 1.46 1.09 1wyqA10 LYS 121 HG3 -0.01 0.06 0.05 -0.04 1.46 1.53 1wyqA10 LYS 121 HD2 -0.00 0.01 -0.11 -0.04 1.69 1.55 1wyqA10 LYS 121 HD3 -0.00 -0.13 -0.34 -0.04 1.68 1.16 1wyqA10 LYS 121 HE2 -0.00 0.01 -0.13 -0.04 2.99 2.83 1wyqA10 LYS 121 HE3 -0.01 0.37 -0.16 -0.04 2.99 3.15 1wyqA10 SER 122 H -0.02 0.25 0.09 -0.55 8.46 8.23 1wyqA10 SER 122 HA -0.04 0.15 0.69 -0.75 4.49 4.54 1wyqA10 SER 122 HB2 -0.04 -0.01 0.09 -0.04 3.95 3.95 1wyqA10 SER 122 HB3 -0.03 0.05 0.14 -0.04 3.93 4.04 1wyqA10 GLY 123 H -0.01 0.04 -0.78 -0.55 8.43 7.13 1wyqA10 GLY 123 HA2 -0.01 0.04 0.33 -0.51 4.01 3.85 1wyqA10 GLY 123 HA3 -0.01 0.18 0.73 -0.51 4.01 4.40 1wyqA10 PRO 124 HA -0.00 0.10 0.33 -0.51 4.44 4.36 1wyqA10 PRO 124 HB2 -0.00 0.07 -0.04 -0.04 2.28 2.27 1wyqA10 PRO 124 HB3 0.00 0.03 0.06 -0.04 2.02 2.08 1wyqA10 PRO 124 HG2 -0.00 0.04 0.03 -0.04 2.03 2.06 1wyqA10 PRO 124 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1wyqA10 PRO 124 HD2 -0.00 0.11 0.20 -0.04 3.68 3.94 1wyqA10 PRO 124 HD3 -0.00 0.14 0.12 -0.04 3.65 3.87 1wyqA10 SER 125 H -0.01 0.03 -0.30 -0.55 8.46 7.64 1wyqA10 SER 125 HA -0.00 0.02 0.31 -0.75 4.49 4.05 1wyqA10 SER 125 HB2 -0.01 -0.00 0.04 -0.04 3.95 3.93 1wyqA10 SER 125 HB3 -0.01 0.03 -0.02 -0.04 3.93 3.89 1wyqA10 SER 126 H -0.01 0.20 -0.21 -0.55 8.46 7.90 1wyqA10 SER 126 HA -0.01 0.16 0.71 -0.75 4.49 4.60 1wyqA10 SER 126 HB2 -0.01 -0.01 0.04 -0.04 3.95 3.93 1wyqA10 SER 126 HB3 -0.01 0.01 -0.23 -0.04 3.93 3.67 1wyqA10 GLY 127 H -0.01 0.17 0.03 -0.55 8.43 8.08 1wyqA10 GLY 127 HA2 -0.01 0.04 0.15 -0.51 4.01 3.68 1wyqA10 GLY 127 HA3 -0.01 0.24 0.64 -0.51 4.01 4.38