============================================================================= 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 6.876 -1.585 -5.954 -99.200 -91.000 TRP6 15 1.020 5.301 -2.401 -4.399 -99.200 -91.000 TYR 23 0.840 -4.810 1.048 -9.907 -99.200 -91.000 HIS 29 0.900 3.997 14.970 -4.124 -99.200 -91.000 PHE 31 1.000 6.332 7.341 1.250 -99.200 -91.000 TRP 35 1.040 0.270 6.192 1.558 -99.200 -91.000 TRP6 35 1.020 0.622 4.130 0.465 -99.200 -91.000 PHE 41 1.000 -2.109 1.978 3.034 -99.200 -91.000 HIS 46 0.900 -8.034 -3.298 -9.101 -99.200 -91.000 HIS 48 0.900 0.554 -6.281 -5.969 -99.200 -91.000 PHE 55 1.000 -8.728 1.657 -6.308 -99.200 -91.000 HIS 64 0.900 -12.680 3.543 9.945 -99.200 -91.000 TYR 65 0.840 -16.477 -0.973 3.166 -99.200 -91.000 PHE 71 1.000 -4.779 0.124 6.889 -99.200 -91.000 TYR 102 0.840 0.175 -1.698 6.496 -99.200 -91.000 TYR 106 0.840 0.134 -3.691 1.499 -99.200 -91.000 TYR 107 0.840 10.159 -3.202 -3.011 -99.200 -91.000 HIS 108 0.900 11.691 -4.880 1.660 -99.200 -91.000 TYR 109 0.840 3.240 -11.104 0.806 -99.200 -91.000 PHE 110 1.000 1.935 -8.597 -3.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wyqA12 GLY 1 HA2 0.00 -0.04 0.13 -0.51 4.01 3.60 1wyqA12 GLY 1 HA3 0.00 -0.09 0.21 -0.51 4.01 3.62 1wyqA12 SER 2 H 0.00 0.11 0.04 -0.55 8.46 8.07 1wyqA12 SER 2 HA 0.00 -0.03 0.22 -0.75 4.49 3.93 1wyqA12 SER 2 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.02 1wyqA12 SER 2 HB3 -0.00 -0.02 -0.01 -0.04 3.93 3.86 1wyqA12 SER 3 H 0.00 -0.09 -0.54 -0.55 8.46 7.29 1wyqA12 SER 3 HA -0.00 0.23 0.77 -0.75 4.49 4.74 1wyqA12 SER 3 HB2 0.00 0.15 -0.02 -0.04 3.95 4.04 1wyqA12 SER 3 HB3 0.00 -0.13 0.04 -0.04 3.93 3.80 1wyqA12 GLY 4 H 0.00 0.04 -0.02 -0.55 8.43 7.91 1wyqA12 GLY 4 HA2 0.00 0.23 0.94 -0.51 4.01 4.67 1wyqA12 GLY 4 HA3 0.00 -0.01 0.29 -0.51 4.01 3.78 1wyqA12 SER 5 H 0.00 0.21 -0.02 -0.55 8.46 8.11 1wyqA12 SER 5 HA 0.02 0.06 0.53 -0.75 4.49 4.35 1wyqA12 SER 5 HB2 0.01 -0.02 0.09 -0.04 3.95 3.98 1wyqA12 SER 5 HB3 0.00 0.01 -0.00 -0.04 3.93 3.90 1wyqA12 SER 6 H 0.04 0.09 0.13 -0.55 8.46 8.17 1wyqA12 SER 6 HA 0.02 -0.07 0.35 -0.75 4.49 4.03 1wyqA12 SER 6 HB2 0.10 0.04 0.10 -0.04 3.95 4.15 1wyqA12 SER 6 HB3 0.05 0.02 -0.01 -0.04 3.93 3.95 1wyqA12 GLY 7 H 0.00 -0.14 0.22 -0.55 8.43 7.97 1wyqA12 GLY 7 HA2 -0.01 0.17 0.67 -0.51 4.01 4.33 1wyqA12 GLY 7 HA3 -0.00 0.07 0.31 -0.51 4.01 3.87 1wyqA12 ALA 8 H -0.01 -0.04 0.20 -0.55 8.40 8.01 1wyqA12 ALA 8 HA -0.02 0.22 0.55 -0.75 4.34 4.34 1wyqA12 ALA 8 HB3 0.00 -0.03 0.18 -0.04 1.41 1.51 1wyqA12 LYS 9 H -0.01 0.18 0.13 -0.55 8.42 8.17 1wyqA12 LYS 9 HA -0.06 0.23 0.84 -0.75 4.32 4.57 1wyqA12 LYS 9 HB2 -0.47 -0.01 0.18 -0.04 1.87 1.53 1wyqA12 LYS 9 HB3 -0.29 0.12 -0.04 -0.04 1.79 1.53 1wyqA12 LYS 9 HG2 -0.12 0.03 -0.02 -0.04 1.46 1.32 1wyqA12 LYS 9 HG3 -0.02 -0.06 0.05 -0.04 1.46 1.39 1wyqA12 LYS 9 HD2 0.25 0.01 -0.28 -0.04 1.69 1.63 1wyqA12 LYS 9 HD3 0.35 -0.03 -0.01 -0.04 1.68 1.94 1wyqA12 LYS 9 HE2 0.15 0.03 -0.03 -0.04 2.99 3.10 1wyqA12 LYS 9 HE3 0.08 0.00 -0.02 -0.04 2.99 3.00 1wyqA12 ASP 10 H 0.03 0.05 -0.05 -0.55 8.40 7.88 1wyqA12 ASP 10 HA 0.10 0.23 0.66 -0.75 4.63 4.87 1wyqA12 ASP 10 HB2 0.03 -0.02 0.10 -0.04 2.71 2.77 1wyqA12 ASP 10 HB3 0.04 0.12 0.03 -0.04 2.70 2.85 1wyqA12 ALA 11 H 0.01 0.05 0.01 -0.55 8.40 7.93 1wyqA12 ALA 11 HA 0.01 0.14 0.33 -0.75 4.34 4.07 1wyqA12 ALA 11 HB3 -0.06 0.04 0.04 -0.04 1.41 1.38 1wyqA12 LEU 12 H -0.02 0.04 -0.32 -0.55 8.37 7.52 1wyqA12 LEU 12 HA -0.13 0.12 0.35 -0.75 4.35 3.94 1wyqA12 LEU 12 HB2 -0.10 0.05 0.03 -0.04 1.64 1.58 1wyqA12 LEU 12 HB3 0.13 -0.04 -0.02 -0.04 1.64 1.67 1wyqA12 LEU 12 HG 0.34 -0.02 -0.29 -0.04 1.64 1.62 1wyqA12 LEU 12 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.83 1wyqA12 LEU 12 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 1wyqA12 LEU 13 H 0.32 0.16 -0.37 -0.55 8.37 7.94 1wyqA12 LEU 13 HA 0.14 -0.04 0.23 -0.75 4.35 3.93 1wyqA12 LEU 13 HB2 0.33 0.02 0.13 -0.04 1.64 2.07 1wyqA12 LEU 13 HB3 0.15 0.11 0.17 -0.04 1.64 2.02 1wyqA12 LEU 13 HG -0.09 0.05 -0.28 -0.04 1.64 1.27 1wyqA12 LEU 13 HD13 -0.61 0.03 -0.29 -0.04 0.93 0.01 1wyqA12 LEU 13 HD23 -0.07 -0.02 0.01 -0.04 0.89 0.77 1wyqA12 LEU 14 H 0.10 0.39 -0.57 -0.55 8.37 7.74 1wyqA12 LEU 14 HA 0.02 0.04 0.45 -0.75 4.35 4.11 1wyqA12 LEU 14 HB2 0.04 -0.04 0.06 -0.04 1.64 1.65 1wyqA12 LEU 14 HB3 0.07 0.22 0.14 -0.04 1.64 2.03 1wyqA12 LEU 14 HG 0.07 0.01 -0.25 -0.04 1.64 1.43 1wyqA12 LEU 14 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 1wyqA12 LEU 14 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 1wyqA12 TRP 15 H 0.23 0.42 -0.05 -0.55 7.97 8.02 1wyqA12 TRP 15 HA 0.01 0.04 0.42 -0.75 4.62 4.33 1wyqA12 TRP 15 HB2 -0.14 0.00 0.16 -0.04 3.23 3.21 1wyqA12 TRP 15 HB3 0.01 -0.00 0.19 -0.04 3.23 3.38 1wyqA12 TRP 15 HD1 0.13 -0.00 0.02 -0.04 7.22 7.33 1wyqA12 TRP 15 HE1 0.20 0.06 -0.03 -0.04 10.20 10.39 1wyqA12 TRP 15 HE3 0.23 -0.04 -0.10 -0.04 7.59 7.63 1wyqA12 TRP 15 HZ2 0.12 0.08 -0.04 -0.04 7.44 7.56 1wyqA12 TRP 15 HZ3 0.44 -0.06 -0.18 -0.04 7.13 7.29 1wyqA12 TRP 15 HH2 0.40 0.10 -0.27 -0.04 7.19 7.38 1wyqA12 CYS 16 H 0.29 0.40 -0.11 -0.55 8.50 8.54 1wyqA12 CYS 16 HA -0.31 0.03 0.34 -0.75 4.58 3.89 1wyqA12 CYS 16 HB2 0.05 0.13 -0.02 -0.04 2.97 3.09 1wyqA12 CYS 16 HB3 -0.08 -0.05 -0.01 -0.04 2.97 2.78 1wyqA12 GLN 17 H -0.04 0.31 -0.57 -0.55 8.47 7.62 1wyqA12 GLN 17 HA -0.15 -0.11 0.42 -0.75 4.36 3.77 1wyqA12 GLN 17 HB2 -0.04 0.18 0.25 -0.04 2.15 2.50 1wyqA12 GLN 17 HB3 -0.06 -0.06 0.00 -0.04 2.02 1.86 1wyqA12 GLN 17 HG2 -0.09 -0.15 0.05 -0.04 2.40 2.17 1wyqA12 GLN 17 HG3 -0.10 0.12 0.15 -0.04 2.39 2.52 1wyqA12 GLN 17 HE21 -0.08 0.20 0.13 -0.04 6.97 7.17 1wyqA12 GLN 17 HE22 -0.07 -0.12 0.01 -0.04 7.69 7.47 1wyqA12 MET 18 H -0.11 0.51 -0.10 -0.55 8.47 8.23 1wyqA12 MET 18 HA -0.08 0.02 0.46 -0.75 4.52 4.17 1wyqA12 MET 18 HB2 -0.15 0.12 0.21 -0.04 2.15 2.28 1wyqA12 MET 18 HB3 -0.07 -0.02 0.03 -0.04 2.03 1.94 1wyqA12 MET 18 HG2 -0.01 -0.06 0.04 -0.04 2.63 2.55 1wyqA12 MET 18 HG3 0.01 0.22 0.08 -0.04 2.56 2.83 1wyqA12 MET 18 HE3 0.18 0.00 -0.00 -0.04 2.10 2.24 1wyqA12 LYS 19 H -0.36 0.37 -0.07 -0.55 8.42 7.81 1wyqA12 LYS 19 HA -0.24 0.09 0.41 -0.75 4.32 3.82 1wyqA12 LYS 19 HB2 -0.52 -0.05 0.07 -0.04 1.87 1.33 1wyqA12 LYS 19 HB3 -0.48 0.04 0.02 -0.04 1.79 1.32 1wyqA12 LYS 19 HG2 -0.85 0.20 0.07 -0.04 1.46 0.84 1wyqA12 LYS 19 HG3 -1.12 -0.08 -0.03 -0.04 1.46 0.19 1wyqA12 LYS 19 HD2 -0.33 0.04 -0.01 -0.04 1.69 1.35 1wyqA12 LYS 19 HD3 -0.30 -0.01 -0.06 -0.04 1.68 1.26 1wyqA12 LYS 19 HE2 -0.97 -0.04 -0.04 -0.04 2.99 1.90 1wyqA12 LYS 19 HE3 -0.09 0.01 -0.04 -0.04 2.99 2.83 1wyqA12 THR 20 H -0.35 0.55 -0.10 -0.55 8.28 7.83 1wyqA12 THR 20 HA -0.72 0.01 0.33 -0.75 4.39 3.25 1wyqA12 THR 20 HB -0.30 -0.02 -0.14 -0.04 4.32 3.82 1wyqA12 THR 20 HG23 -0.48 -0.00 -0.06 -0.04 1.22 0.64 1wyqA12 ALA 21 H -0.15 0.24 -0.59 -0.55 8.40 7.36 1wyqA12 ALA 21 HA -0.05 -0.15 0.41 -0.75 4.34 3.80 1wyqA12 ALA 21 HB3 -0.05 -0.02 0.19 -0.04 1.41 1.49 1wyqA12 GLY 22 H -0.00 0.09 0.22 -0.55 8.43 8.19 1wyqA12 GLY 22 HA2 -0.01 -0.10 0.40 -0.51 4.01 3.79 1wyqA12 GLY 22 HA3 0.01 0.20 0.88 -0.51 4.01 4.59 1wyqA12 TYR 23 H 0.25 0.62 -0.22 -0.55 8.29 8.39 1wyqA12 TYR 23 HA -0.07 0.01 0.33 -0.75 4.56 4.07 1wyqA12 TYR 23 HB2 -0.15 0.24 0.17 -0.04 3.06 3.27 1wyqA12 TYR 23 HB3 -0.10 -0.06 -0.00 -0.04 2.98 2.78 1wyqA12 TYR 23 HD2 -0.53 0.04 -0.06 -0.04 7.15 6.55 1wyqA12 TYR 23 HE2 -0.55 0.00 -0.00 -0.04 6.85 6.26 1wyqA12 PRO 24 HA 0.02 0.06 0.49 -0.51 4.44 4.49 1wyqA12 PRO 24 HB2 0.03 -0.00 -0.03 -0.04 2.28 2.23 1wyqA12 PRO 24 HB3 0.01 0.05 0.10 -0.04 2.02 2.13 1wyqA12 PRO 24 HG2 0.31 -0.01 0.05 -0.04 2.03 2.33 1wyqA12 PRO 24 HG3 0.10 0.06 0.03 -0.04 2.03 2.18 1wyqA12 PRO 24 HD2 0.20 0.08 0.16 -0.04 3.68 4.08 1wyqA12 PRO 24 HD3 -0.09 0.17 0.16 -0.04 3.65 3.84 1wyqA12 ASN 25 H 0.01 0.19 0.17 -0.55 8.53 8.34 1wyqA12 ASN 25 HA -0.02 0.02 0.27 -0.75 4.76 4.28 1wyqA12 ASN 25 HB2 -0.01 0.06 -0.27 -0.04 2.88 2.62 1wyqA12 ASN 25 HB3 -0.02 -0.05 0.19 -0.04 2.79 2.87 1wyqA12 ASN 25 HD21 -0.02 0.01 -0.10 -0.04 7.03 6.88 1wyqA12 ASN 25 HD22 -0.02 0.02 -0.00 -0.04 7.74 7.69 1wyqA12 VAL 26 H 0.02 0.28 -1.01 -0.55 8.24 6.98 1wyqA12 VAL 26 HA -0.06 0.05 0.83 -0.75 4.13 4.19 1wyqA12 VAL 26 HB 0.07 0.06 -0.12 -0.04 2.12 2.08 1wyqA12 VAL 26 HG13 -0.26 -0.04 -0.23 -0.04 0.97 0.41 1wyqA12 VAL 26 HG23 0.26 -0.01 -0.26 -0.04 0.95 0.90 1wyqA12 ASN 27 H -0.13 0.22 -0.05 -0.55 8.53 8.03 1wyqA12 ASN 27 HA -0.13 0.22 0.75 -0.75 4.76 4.84 1wyqA12 ASN 27 HB2 -0.08 -0.05 0.02 -0.04 2.88 2.73 1wyqA12 ASN 27 HB3 -0.06 0.04 -0.09 -0.04 2.79 2.63 1wyqA12 ASN 27 HD21 -0.05 0.03 -0.09 -0.04 7.03 6.88 1wyqA12 ASN 27 HD22 -0.03 0.01 -0.17 -0.04 7.74 7.50 1wyqA12 VAL 28 H -0.20 0.27 -0.06 -0.55 8.24 7.70 1wyqA12 VAL 28 HA -0.35 0.03 0.62 -0.75 4.13 3.68 1wyqA12 VAL 28 HB -0.23 0.06 -0.02 -0.04 2.12 1.89 1wyqA12 VAL 28 HG13 -0.28 0.02 -0.17 -0.04 0.97 0.49 1wyqA12 VAL 28 HG23 -0.57 0.00 -0.19 -0.04 0.95 0.15 1wyqA12 HIS 29 H -0.08 0.21 0.16 -0.55 8.41 8.16 1wyqA12 HIS 29 HA -0.11 0.22 0.76 -0.75 4.63 4.74 1wyqA12 HIS 29 HB2 -0.08 0.05 -0.06 -0.04 3.26 3.13 1wyqA12 HIS 29 HB3 -0.09 -0.04 0.09 -0.04 3.20 3.12 1wyqA12 HIS 29 HD2 -0.04 0.04 -0.02 -0.04 6.97 6.91 1wyqA12 HIS 29 HE1 -0.00 -0.03 -0.06 -0.04 7.75 7.62 1wyqA12 ASN 30 H -0.01 0.06 0.10 -0.55 8.53 8.13 1wyqA12 ASN 30 HA -0.15 0.32 0.88 -0.75 4.76 5.06 1wyqA12 ASN 30 HB2 0.12 -0.24 0.13 -0.04 2.88 2.85 1wyqA12 ASN 30 HB3 0.13 0.17 0.01 -0.04 2.79 3.06 1wyqA12 ASN 30 HD21 0.09 0.12 -0.02 -0.04 7.03 7.18 1wyqA12 ASN 30 HD22 0.43 0.10 -0.07 -0.04 7.74 8.16 1wyqA12 PHE 31 H 0.22 0.21 0.11 -0.55 8.34 8.33 1wyqA12 PHE 31 HA 0.53 0.24 0.73 -0.75 4.62 5.37 1wyqA12 PHE 31 HB2 0.07 -0.03 0.10 -0.04 3.15 3.25 1wyqA12 PHE 31 HB3 0.02 0.05 0.24 -0.04 3.06 3.33 1wyqA12 PHE 31 HD2 -0.00 -0.03 -0.03 -0.04 7.28 7.18 1wyqA12 PHE 31 HE2 0.08 0.10 -0.02 -0.04 7.38 7.50 1wyqA12 PHE 31 HZ 0.08 -0.12 -0.00 -0.04 7.32 7.24 1wyqA12 THR 32 H 0.21 0.01 -0.29 -0.55 8.28 7.66 1wyqA12 THR 32 HA 0.20 0.25 0.87 -0.75 4.39 4.96 1wyqA12 THR 32 HB 0.11 0.19 0.06 -0.04 4.32 4.63 1wyqA12 THR 32 HG23 0.12 0.01 -0.08 -0.04 1.22 1.23 1wyqA12 THR 33 H 0.11 0.13 0.09 -0.55 8.28 8.05 1wyqA12 THR 33 HA 0.07 0.21 0.60 -0.75 4.39 4.52 1wyqA12 THR 33 HB 0.02 0.06 0.25 -0.04 4.32 4.61 1wyqA12 THR 33 HG23 0.05 0.03 0.12 -0.04 1.22 1.37 1wyqA12 SER 34 H 0.15 0.15 -1.03 -0.55 8.46 7.18 1wyqA12 SER 34 HA -0.21 0.30 0.92 -0.75 4.49 4.74 1wyqA12 SER 34 HB2 -0.15 -0.17 -0.06 -0.04 3.95 3.53 1wyqA12 SER 34 HB3 -0.33 0.06 -0.07 -0.04 3.93 3.54 1wyqA12 TRP 35 H 0.28 0.18 -0.06 -0.55 7.97 7.82 1wyqA12 TRP 35 HA -0.16 0.09 0.77 -0.75 4.62 4.57 1wyqA12 TRP 35 HB2 0.04 0.10 -0.07 -0.04 3.23 3.26 1wyqA12 TRP 35 HB3 -0.48 -0.00 0.05 -0.04 3.23 2.75 1wyqA12 TRP 35 HD1 -0.02 -0.07 -0.31 -0.04 7.22 6.77 1wyqA12 TRP 35 HE1 -0.16 0.09 -0.03 -0.04 10.20 10.05 1wyqA12 TRP 35 HE3 -3.20 -0.05 -0.07 -0.04 7.59 4.22 1wyqA12 TRP 35 HZ2 -0.07 0.03 -0.14 -0.04 7.44 7.23 1wyqA12 TRP 35 HZ3 -0.40 0.04 -0.13 -0.04 7.13 6.59 1wyqA12 TRP 35 HH2 0.00 0.04 -0.10 -0.04 7.19 7.09 1wyqA12 ARG 36 H 0.13 0.03 -0.13 -0.55 8.46 7.93 1wyqA12 ARG 36 HA 0.18 0.19 0.26 -0.75 4.34 4.22 1wyqA12 ARG 36 HB2 0.11 0.14 0.13 -0.04 1.90 2.24 1wyqA12 ARG 36 HB3 0.07 -0.10 0.03 -0.04 1.80 1.76 1wyqA12 ARG 36 HG2 0.09 -0.05 -0.19 -0.04 1.67 1.48 1wyqA12 ARG 36 HG3 0.09 0.23 0.07 -0.04 1.67 2.01 1wyqA12 ARG 36 HD2 0.05 0.11 -0.09 -0.04 3.22 3.26 1wyqA12 ARG 36 HD3 0.05 -0.06 -0.12 -0.04 3.22 3.05 1wyqA12 ASP 37 H 0.06 0.03 -0.23 -0.55 8.40 7.71 1wyqA12 ASP 37 HA 0.07 0.13 0.45 -0.75 4.63 4.52 1wyqA12 ASP 37 HB2 0.00 -0.14 0.05 -0.04 2.71 2.58 1wyqA12 ASP 37 HB3 0.02 0.08 -0.01 -0.04 2.70 2.75 1wyqA12 GLY 38 H 0.06 -0.01 -0.25 -0.55 8.43 7.68 1wyqA12 GLY 38 HA2 0.25 0.06 0.17 -0.51 4.01 3.98 1wyqA12 GLY 38 HA3 0.09 0.31 0.67 -0.51 4.01 4.58 1wyqA12 LEU 39 H 0.02 0.15 -0.16 -0.55 8.37 7.83 1wyqA12 LEU 39 HA 0.10 0.11 0.19 -0.75 4.35 4.00 1wyqA12 LEU 39 HB2 -0.01 -0.11 0.06 -0.04 1.64 1.53 1wyqA12 LEU 39 HB3 0.19 0.16 -0.12 -0.04 1.64 1.82 1wyqA12 LEU 39 HG -0.05 -0.08 -0.08 -0.04 1.64 1.39 1wyqA12 LEU 39 HD13 -0.06 0.04 -0.09 -0.04 0.93 0.79 1wyqA12 LEU 39 HD23 -0.36 0.01 -0.21 -0.04 0.89 0.30 1wyqA12 ALA 40 H -0.15 0.09 -0.21 -0.55 8.40 7.58 1wyqA12 ALA 40 HA -0.37 0.09 0.26 -0.75 4.34 3.57 1wyqA12 ALA 40 HB3 -1.06 0.00 0.00 -0.04 1.41 0.32 1wyqA12 PHE 41 H -0.03 0.14 -0.23 -0.55 8.34 7.66 1wyqA12 PHE 41 HA 0.32 0.00 0.41 -0.75 4.62 4.60 1wyqA12 PHE 41 HB2 -0.02 0.19 0.15 -0.04 3.15 3.43 1wyqA12 PHE 41 HB3 -0.01 -0.03 -0.01 -0.04 3.06 2.97 1wyqA12 PHE 41 HD2 0.10 0.03 0.02 -0.04 7.28 7.39 1wyqA12 PHE 41 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.31 1wyqA12 PHE 41 HZ -0.37 -0.02 -0.02 -0.04 7.32 6.87 1wyqA12 ASN 42 H 0.25 0.52 -0.14 -0.55 8.53 8.61 1wyqA12 ASN 42 HA 0.24 -0.02 0.45 -0.75 4.76 4.68 1wyqA12 ASN 42 HB2 0.40 0.07 -0.01 -0.04 2.88 3.29 1wyqA12 ASN 42 HB3 0.38 -0.08 0.09 -0.04 2.79 3.14 1wyqA12 ASN 42 HD21 0.10 -0.09 -0.52 -0.04 7.03 6.48 1wyqA12 ASN 42 HD22 0.05 0.23 -0.31 -0.04 7.74 7.67 1wyqA12 ALA 43 H 0.03 0.34 -0.85 -0.55 8.40 7.37 1wyqA12 ALA 43 HA -0.82 0.10 0.69 -0.75 4.34 3.56 1wyqA12 ALA 43 HB3 -0.70 0.01 -0.06 -0.04 1.41 0.62 1wyqA12 ILE 44 H -0.05 0.36 0.06 -0.55 8.25 8.08 1wyqA12 ILE 44 HA -0.34 0.11 0.39 -0.75 4.18 3.58 1wyqA12 ILE 44 HB 0.46 0.02 0.18 -0.04 1.89 2.51 1wyqA12 ILE 44 HG12 -0.03 -0.01 0.00 -0.04 1.49 1.41 1wyqA12 ILE 44 HG13 -0.04 0.15 0.08 -0.04 1.21 1.36 1wyqA12 ILE 44 HG23 0.38 -0.00 -0.11 -0.04 0.93 1.16 1wyqA12 ILE 44 HD13 0.63 -0.03 -0.03 -0.04 0.88 1.42 1wyqA12 VAL 45 H 0.18 0.29 -0.05 -0.55 8.24 8.12 1wyqA12 VAL 45 HA 0.22 0.08 0.39 -0.75 4.13 4.07 1wyqA12 VAL 45 HB 0.17 -0.01 0.03 -0.04 2.12 2.28 1wyqA12 VAL 45 HG13 0.16 0.02 -0.07 -0.04 0.97 1.04 1wyqA12 VAL 45 HG23 0.23 0.03 0.06 -0.04 0.95 1.23 1wyqA12 HIS 46 H 0.11 0.16 -0.43 -0.55 8.41 7.70 1wyqA12 HIS 46 HA 0.04 0.04 0.04 -0.75 4.63 3.99 1wyqA12 HIS 46 HB2 0.07 0.02 0.09 -0.04 3.26 3.40 1wyqA12 HIS 46 HB3 -0.09 0.14 0.00 -0.04 3.20 3.22 1wyqA12 HIS 46 HD2 0.12 -0.03 0.05 -0.04 6.97 7.06 1wyqA12 HIS 46 HE1 -0.13 0.02 -0.02 -0.04 7.75 7.58 1wyqA12 LYS 47 H -0.19 0.20 -0.89 -0.55 8.42 6.99 1wyqA12 LYS 47 HA -0.04 0.03 0.37 -0.75 4.32 3.93 1wyqA12 LYS 47 HB2 -0.34 0.10 0.09 -0.04 1.87 1.68 1wyqA12 LYS 47 HB3 -0.76 0.10 0.11 -0.04 1.79 1.20 1wyqA12 LYS 47 HG2 -0.29 -0.09 -0.01 -0.04 1.46 1.03 1wyqA12 LYS 47 HG3 -0.14 -0.01 -0.01 -0.04 1.46 1.25 1wyqA12 LYS 47 HD2 0.13 -0.05 0.04 -0.04 1.69 1.77 1wyqA12 LYS 47 HD3 -0.14 0.11 0.05 -0.04 1.68 1.65 1wyqA12 LYS 47 HE2 -0.02 -0.07 0.04 -0.04 2.99 2.89 1wyqA12 LYS 47 HE3 0.02 0.15 0.09 -0.04 2.99 3.20 1wyqA12 HIS 48 H -0.53 0.28 -0.10 -0.55 8.41 7.52 1wyqA12 HIS 48 HA -0.10 0.09 0.64 -0.75 4.63 4.51 1wyqA12 HIS 48 HB2 0.08 -0.07 0.15 -0.04 3.26 3.39 1wyqA12 HIS 48 HB3 -0.09 -0.02 0.07 -0.04 3.20 3.12 1wyqA12 HIS 48 HD2 -0.33 0.03 -0.09 -0.04 6.97 6.54 1wyqA12 HIS 48 HE1 -0.07 -0.13 -0.11 -0.04 7.75 7.40 1wyqA12 ARG 49 H 0.10 0.61 0.05 -0.55 8.46 8.66 1wyqA12 ARG 49 HA 0.03 0.26 0.94 -0.75 4.34 4.81 1wyqA12 ARG 49 HB2 0.12 -0.07 0.19 -0.04 1.90 2.10 1wyqA12 ARG 49 HB3 0.08 -0.10 0.12 -0.04 1.80 1.85 1wyqA12 ARG 49 HG2 0.26 -0.05 -0.32 -0.04 1.67 1.52 1wyqA12 ARG 49 HG3 0.17 -0.02 -0.03 -0.04 1.67 1.74 1wyqA12 ARG 49 HD2 0.10 0.25 -0.03 -0.04 3.22 3.50 1wyqA12 ARG 49 HD3 0.14 0.01 -0.06 -0.04 3.22 3.27 1wyqA12 PRO 50 HA -0.37 -0.02 0.46 -0.51 4.44 4.00 1wyqA12 PRO 50 HB2 -0.25 -0.06 0.11 -0.04 2.28 2.03 1wyqA12 PRO 50 HB3 -0.87 0.17 0.15 -0.04 2.02 1.44 1wyqA12 PRO 50 HG2 -0.09 -0.05 -0.02 -0.04 2.03 1.82 1wyqA12 PRO 50 HG3 -0.16 0.07 0.03 -0.04 2.03 1.93 1wyqA12 PRO 50 HD2 -0.05 0.06 0.13 -0.04 3.68 3.78 1wyqA12 PRO 50 HD3 -0.13 0.36 -0.34 -0.04 3.65 3.50 1wyqA12 ASP 51 H -0.00 -0.04 -0.83 -0.55 8.40 6.98 1wyqA12 ASP 51 HA 0.03 0.17 0.65 -0.75 4.63 4.72 1wyqA12 ASP 51 HB2 0.03 -0.05 0.03 -0.04 2.71 2.68 1wyqA12 ASP 51 HB3 0.03 0.01 -0.05 -0.04 2.70 2.66 1wyqA12 LEU 52 H 0.06 0.10 -0.05 -0.55 8.37 7.93 1wyqA12 LEU 52 HA 0.06 0.01 0.34 -0.75 4.35 4.01 1wyqA12 LEU 52 HB2 0.10 -0.01 0.11 -0.04 1.64 1.80 1wyqA12 LEU 52 HB3 0.07 -0.05 0.02 -0.04 1.64 1.65 1wyqA12 LEU 52 HG 0.08 0.03 0.12 -0.04 1.64 1.83 1wyqA12 LEU 52 HD13 0.09 -0.01 0.01 -0.04 0.93 0.98 1wyqA12 LEU 52 HD23 0.05 -0.00 0.03 -0.04 0.89 0.93 1wyqA12 LEU 53 H 0.13 0.12 -0.21 -0.55 8.37 7.86 1wyqA12 LEU 53 HA 0.11 0.24 0.85 -0.75 4.35 4.80 1wyqA12 LEU 53 HB2 0.15 -0.11 0.05 -0.04 1.64 1.69 1wyqA12 LEU 53 HB3 0.13 0.01 -0.11 -0.04 1.64 1.63 1wyqA12 LEU 53 HG 0.29 -0.05 -0.25 -0.04 1.64 1.59 1wyqA12 LEU 53 HD13 0.25 -0.01 -0.01 -0.04 0.93 1.11 1wyqA12 LEU 53 HD23 0.17 -0.00 -0.08 -0.04 0.89 0.94 1wyqA12 ASP 54 H 0.13 0.13 0.00 -0.55 8.40 8.12 1wyqA12 ASP 54 HA 0.19 0.34 0.95 -0.75 4.63 5.36 1wyqA12 ASP 54 HB2 0.06 -0.15 0.17 -0.04 2.71 2.76 1wyqA12 ASP 54 HB3 0.09 0.17 0.01 -0.04 2.70 2.93 1wyqA12 PHE 55 H 0.30 0.33 -0.07 -0.55 8.34 8.35 1wyqA12 PHE 55 HA -0.03 0.01 0.32 -0.75 4.62 4.17 1wyqA12 PHE 55 HB2 -0.47 0.07 0.12 -0.04 3.15 2.83 1wyqA12 PHE 55 HB3 -0.51 0.02 0.02 -0.04 3.06 2.56 1wyqA12 PHE 55 HD2 -0.07 0.04 -0.10 -0.04 7.28 7.11 1wyqA12 PHE 55 HE2 0.03 0.06 -0.23 -0.04 7.38 7.20 1wyqA12 PHE 55 HZ -0.03 -0.11 -0.24 -0.04 7.32 6.90 1wyqA12 GLU 56 H 0.05 0.09 -0.25 -0.55 8.60 7.95 1wyqA12 GLU 56 HA -0.03 0.06 0.33 -0.75 4.29 3.90 1wyqA12 GLU 56 HB2 0.03 -0.03 -0.00 -0.04 2.09 2.05 1wyqA12 GLU 56 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 1wyqA12 GLU 56 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 1wyqA12 GLU 56 HG3 0.05 -0.03 0.05 -0.04 2.34 2.37 1wyqA12 SER 57 H 0.00 0.23 -0.39 -0.55 8.46 7.75 1wyqA12 SER 57 HA -0.03 0.03 0.51 -0.75 4.49 4.25 1wyqA12 SER 57 HB2 0.01 -0.07 0.10 -0.04 3.95 3.95 1wyqA12 SER 57 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 1wyqA12 LEU 58 H -0.08 0.32 -0.02 -0.55 8.37 8.05 1wyqA12 LEU 58 HA -0.09 -0.08 0.36 -0.75 4.35 3.78 1wyqA12 LEU 58 HB2 -0.38 0.15 0.04 -0.04 1.64 1.41 1wyqA12 LEU 58 HB3 -0.14 -0.07 0.03 -0.04 1.64 1.42 1wyqA12 LEU 58 HG -0.01 0.10 -0.15 -0.04 1.64 1.55 1wyqA12 LEU 58 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1wyqA12 LEU 58 HD23 0.12 -0.01 -0.03 -0.04 0.89 0.92 1wyqA12 LYS 59 H -0.11 0.11 0.20 -0.55 8.42 8.07 1wyqA12 LYS 59 HA -0.13 0.27 0.79 -0.75 4.32 4.50 1wyqA12 LYS 59 HB2 -0.09 0.28 -0.10 -0.04 1.87 1.93 1wyqA12 LYS 59 HB3 -0.08 -0.12 0.04 -0.04 1.79 1.59 1wyqA12 LYS 59 HG2 -0.06 0.05 0.03 -0.04 1.46 1.44 1wyqA12 LYS 59 HG3 -0.06 -0.35 0.10 -0.04 1.46 1.11 1wyqA12 LYS 59 HD2 -0.06 -0.05 0.08 -0.04 1.69 1.62 1wyqA12 LYS 59 HD3 -0.08 0.20 0.15 -0.04 1.68 1.90 1wyqA12 LYS 59 HE2 -0.05 -0.06 0.03 -0.04 2.99 2.87 1wyqA12 LYS 59 HE3 -0.05 0.03 0.03 -0.04 2.99 2.96 1wyqA12 LYS 60 H -0.08 0.26 0.11 -0.55 8.42 8.16 1wyqA12 LYS 60 HA -0.05 0.06 0.29 -0.75 4.32 3.87 1wyqA12 LYS 60 HB2 -0.04 0.00 0.06 -0.04 1.87 1.86 1wyqA12 LYS 60 HB3 -0.03 0.01 0.02 -0.04 1.79 1.76 1wyqA12 LYS 60 HG2 -0.06 0.01 0.00 -0.04 1.46 1.37 1wyqA12 LYS 60 HG3 -0.06 0.03 0.07 -0.04 1.46 1.46 1wyqA12 LYS 60 HD2 -0.04 0.05 0.00 -0.04 1.69 1.67 1wyqA12 LYS 60 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.61 1wyqA12 LYS 60 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1wyqA12 LYS 60 HE3 -0.03 -0.07 0.01 -0.04 2.99 2.86 1wyqA12 CYS 61 H -0.04 0.08 -0.27 -0.55 8.50 7.72 1wyqA12 CYS 61 HA -0.01 0.08 0.36 -0.75 4.58 4.25 1wyqA12 CYS 61 HB2 -0.02 0.04 0.08 -0.04 2.97 3.02 1wyqA12 CYS 61 HB3 -0.03 -0.00 0.08 -0.04 2.97 2.97 1wyqA12 ASN 62 H -0.03 0.30 -0.57 -0.55 8.53 7.68 1wyqA12 ASN 62 HA 0.04 0.10 0.77 -0.75 4.76 4.91 1wyqA12 ASN 62 HB2 -0.07 0.04 0.19 -0.04 2.88 3.00 1wyqA12 ASN 62 HB3 0.05 -0.12 0.15 -0.04 2.79 2.82 1wyqA12 ASN 62 HD21 0.05 -0.12 0.05 -0.04 7.03 6.97 1wyqA12 ASN 62 HD22 -0.11 0.06 -0.02 -0.04 7.74 7.63 1wyqA12 ALA 63 H 0.07 0.36 -0.09 -0.55 8.40 8.19 1wyqA12 ALA 63 HA 0.06 0.11 0.54 -0.75 4.34 4.31 1wyqA12 ALA 63 HB3 0.08 0.02 0.16 -0.04 1.41 1.63 1wyqA12 HIS 64 H 0.20 0.14 0.16 -0.55 8.41 8.36 1wyqA12 HIS 64 HA 0.09 0.21 0.54 -0.75 4.63 4.72 1wyqA12 HIS 64 HB2 0.07 0.07 0.20 -0.04 3.26 3.56 1wyqA12 HIS 64 HB3 0.09 -0.05 0.13 -0.04 3.20 3.32 1wyqA12 HIS 64 HD2 0.06 0.01 -0.11 -0.04 6.97 6.88 1wyqA12 HIS 64 HE1 0.04 -0.12 -0.31 -0.04 7.75 7.31 1wyqA12 TYR 65 H 0.26 0.07 -0.23 -0.55 8.29 7.83 1wyqA12 TYR 65 HA 0.00 0.07 0.36 -0.75 4.56 4.24 1wyqA12 TYR 65 HB2 0.05 0.02 0.06 -0.04 3.06 3.15 1wyqA12 TYR 65 HB3 0.02 -0.02 0.01 -0.04 2.98 2.95 1wyqA12 TYR 65 HD2 0.02 0.03 -0.27 -0.04 7.15 6.88 1wyqA12 TYR 65 HE2 0.01 0.01 -0.05 -0.04 6.85 6.79 1wyqA12 ASN 66 H 0.18 0.27 -0.48 -0.55 8.53 7.96 1wyqA12 ASN 66 HA 0.14 0.00 0.40 -0.75 4.76 4.55 1wyqA12 ASN 66 HB2 0.06 0.26 0.24 -0.04 2.88 3.40 1wyqA12 ASN 66 HB3 0.04 -0.17 -0.11 -0.04 2.79 2.51 1wyqA12 ASN 66 HD21 -0.05 -0.16 -0.16 -0.04 7.03 6.62 1wyqA12 ASN 66 HD22 -0.09 -0.14 -0.05 -0.04 7.74 7.42 1wyqA12 LEU 67 H 0.01 0.61 -0.14 -0.55 8.37 8.30 1wyqA12 LEU 67 HA -0.23 -0.03 0.45 -0.75 4.35 3.78 1wyqA12 LEU 67 HB2 -0.01 0.16 0.36 -0.04 1.64 2.11 1wyqA12 LEU 67 HB3 0.20 -0.15 0.06 -0.04 1.64 1.70 1wyqA12 LEU 67 HG 0.10 0.35 0.11 -0.04 1.64 2.15 1wyqA12 LEU 67 HD13 0.19 0.00 0.02 -0.04 0.93 1.10 1wyqA12 LEU 67 HD23 0.22 -0.03 -0.12 -0.04 0.89 0.93 1wyqA12 GLN 68 H -0.14 0.58 0.10 -0.55 8.47 8.46 1wyqA12 GLN 68 HA 0.15 -0.04 0.35 -0.75 4.36 4.07 1wyqA12 GLN 68 HB2 -0.08 -0.01 0.06 -0.04 2.15 2.08 1wyqA12 GLN 68 HB3 -0.22 -0.01 0.15 -0.04 2.02 1.90 1wyqA12 GLN 68 HG2 -0.26 0.17 0.13 -0.04 2.40 2.40 1wyqA12 GLN 68 HG3 -0.25 0.01 -0.14 -0.04 2.39 1.96 1wyqA12 GLN 68 HE21 -0.40 0.05 -0.00 -0.04 6.97 6.57 1wyqA12 GLN 68 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.57 1wyqA12 ASN 69 H -0.17 0.35 -0.65 -0.55 8.53 7.52 1wyqA12 ASN 69 HA -0.12 0.00 0.37 -0.75 4.76 4.26 1wyqA12 ASN 69 HB2 -0.19 0.25 0.17 -0.04 2.88 3.06 1wyqA12 ASN 69 HB3 -0.02 0.10 0.13 -0.04 2.79 2.96 1wyqA12 ASN 69 HD21 0.08 0.01 -0.10 -0.04 7.03 6.99 1wyqA12 ASN 69 HD22 0.09 -0.02 -0.04 -0.04 7.74 7.72 1wyqA12 ALA 70 H -0.10 0.53 -0.04 -0.55 8.40 8.24 1wyqA12 ALA 70 HA 0.07 0.01 0.42 -0.75 4.34 4.09 1wyqA12 ALA 70 HB3 -0.05 0.03 -0.02 -0.04 1.41 1.33 1wyqA12 PHE 71 H -0.36 0.61 -0.05 -0.55 8.34 7.99 1wyqA12 PHE 71 HA 0.06 -0.03 0.28 -0.75 4.62 4.19 1wyqA12 PHE 71 HB2 -0.10 0.04 0.05 -0.04 3.15 3.10 1wyqA12 PHE 71 HB3 -0.06 0.01 -0.04 -0.04 3.06 2.93 1wyqA12 PHE 71 HD2 -0.31 -0.02 -0.24 -0.04 7.28 6.66 1wyqA12 PHE 71 HE2 -0.98 -0.03 -0.17 -0.04 7.38 6.15 1wyqA12 PHE 71 HZ -0.38 0.01 -0.11 -0.04 7.32 6.79 1wyqA12 ASN 72 H 0.09 0.65 -0.31 -0.55 8.53 8.42 1wyqA12 ASN 72 HA 0.07 0.05 0.50 -0.75 4.76 4.63 1wyqA12 ASN 72 HB2 0.01 0.09 0.20 -0.04 2.88 3.13 1wyqA12 ASN 72 HB3 0.02 -0.04 0.01 -0.04 2.79 2.74 1wyqA12 ASN 72 HD21 -0.05 -0.00 -0.18 -0.04 7.03 6.76 1wyqA12 ASN 72 HD22 -0.03 -0.14 -0.03 -0.04 7.74 7.51 1wyqA12 LEU 73 H 0.04 0.67 0.12 -0.55 8.37 8.66 1wyqA12 LEU 73 HA 0.03 -0.00 0.40 -0.75 4.35 4.03 1wyqA12 LEU 73 HB2 0.06 0.15 0.26 -0.04 1.64 2.08 1wyqA12 LEU 73 HB3 0.06 -0.07 0.00 -0.04 1.64 1.59 1wyqA12 LEU 73 HG 0.03 0.04 0.10 -0.04 1.64 1.78 1wyqA12 LEU 73 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.79 1wyqA12 LEU 73 HD23 0.04 -0.02 0.03 -0.04 0.89 0.90 1wyqA12 ALA 74 H 0.10 0.71 -0.20 -0.55 8.40 8.46 1wyqA12 ALA 74 HA -0.07 -0.08 0.43 -0.75 4.34 3.86 1wyqA12 ALA 74 HB3 0.09 0.06 0.01 -0.04 1.41 1.53 1wyqA12 GLU 75 H 0.07 0.38 -0.31 -0.55 8.60 8.20 1wyqA12 GLU 75 HA -0.01 0.09 0.57 -0.75 4.29 4.18 1wyqA12 GLU 75 HB2 0.07 -0.08 0.20 -0.04 2.09 2.24 1wyqA12 GLU 75 HB3 0.04 0.06 0.25 -0.04 1.99 2.31 1wyqA12 GLU 75 HG2 0.00 0.17 0.20 -0.04 2.34 2.68 1wyqA12 GLU 75 HG3 0.02 -0.19 0.13 -0.04 2.34 2.26 1wyqA12 LYS 76 H 0.01 0.36 -0.39 -0.55 8.42 7.84 1wyqA12 LYS 76 HA -0.00 0.15 0.77 -0.75 4.32 4.47 1wyqA12 LYS 76 HB2 0.01 -0.04 -0.02 -0.04 1.87 1.78 1wyqA12 LYS 76 HB3 0.01 -0.06 0.19 -0.04 1.79 1.89 1wyqA12 LYS 76 HG2 0.01 0.02 -0.18 -0.04 1.46 1.27 1wyqA12 LYS 76 HG3 0.01 0.01 -0.02 -0.04 1.46 1.42 1wyqA12 LYS 76 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1wyqA12 LYS 76 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.59 1wyqA12 LYS 76 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 1wyqA12 LYS 76 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1wyqA12 GLU 77 H 0.00 0.49 0.25 -0.55 8.60 8.79 1wyqA12 GLU 77 HA 0.00 0.04 0.39 -0.75 4.29 3.96 1wyqA12 GLU 77 HB2 -0.00 -0.12 0.16 -0.04 2.09 2.08 1wyqA12 GLU 77 HB3 0.02 0.00 0.04 -0.04 1.99 2.01 1wyqA12 GLU 77 HG2 0.02 0.03 0.17 -0.04 2.34 2.53 1wyqA12 GLU 77 HG3 0.04 -0.07 0.06 -0.04 2.34 2.33 1wyqA12 LEU 78 H -0.10 0.05 0.07 -0.55 8.37 7.84 1wyqA12 LEU 78 HA -0.15 0.03 0.39 -0.75 4.35 3.87 1wyqA12 LEU 78 HB2 -0.44 0.16 0.15 -0.04 1.64 1.47 1wyqA12 LEU 78 HB3 -1.26 -0.02 0.01 -0.04 1.64 0.33 1wyqA12 LEU 78 HG -0.18 -0.07 0.13 -0.04 1.64 1.48 1wyqA12 LEU 78 HD13 -0.48 -0.03 0.03 -0.04 0.93 0.41 1wyqA12 LEU 78 HD23 -0.24 0.01 0.00 -0.04 0.89 0.62 1wyqA12 GLY 79 H -0.12 0.39 -0.30 -0.55 8.43 7.86 1wyqA12 GLY 79 HA2 -0.04 0.28 0.13 -0.51 4.01 3.87 1wyqA12 GLY 79 HA3 -0.04 0.12 0.70 -0.51 4.01 4.27 1wyqA12 LEU 80 H -0.13 0.29 0.08 -0.55 8.37 8.07 1wyqA12 LEU 80 HA -0.09 0.17 0.67 -0.75 4.35 4.35 1wyqA12 LEU 80 HB2 -0.07 -0.05 -0.22 -0.04 1.64 1.25 1wyqA12 LEU 80 HB3 -0.12 -0.05 -0.05 -0.04 1.64 1.38 1wyqA12 LEU 80 HG -0.47 0.04 -0.26 -0.04 1.64 0.91 1wyqA12 LEU 80 HD13 -0.23 -0.03 -0.15 -0.04 0.93 0.47 1wyqA12 LEU 80 HD23 -0.17 0.01 -0.11 -0.04 0.89 0.58 1wyqA12 THR 81 H -0.06 0.13 0.09 -0.55 8.28 7.89 1wyqA12 THR 81 HA -0.01 0.17 0.76 -0.75 4.39 4.56 1wyqA12 THR 81 HB -0.03 -0.05 0.13 -0.04 4.32 4.33 1wyqA12 THR 81 HG23 -0.01 0.03 -0.17 -0.04 1.22 1.03 1wyqA12 LYS 82 H 0.03 0.23 0.13 -0.55 8.42 8.25 1wyqA12 LYS 82 HA 0.23 -0.08 0.38 -0.75 4.32 4.09 1wyqA12 LYS 82 HB2 0.01 0.00 0.17 -0.04 1.87 2.01 1wyqA12 LYS 82 HB3 -0.06 0.10 0.00 -0.04 1.79 1.79 1wyqA12 LYS 82 HG2 0.13 -0.12 0.01 -0.04 1.46 1.43 1wyqA12 LYS 82 HG3 0.12 0.15 0.05 -0.04 1.46 1.74 1wyqA12 LYS 82 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.57 1wyqA12 LYS 82 HD3 0.11 -0.15 -0.37 -0.04 1.68 1.23 1wyqA12 LYS 82 HE2 0.03 -0.06 -0.05 -0.04 2.99 2.88 1wyqA12 LYS 82 HE3 0.05 0.12 0.02 -0.04 2.99 3.15 1wyqA12 LEU 83 H 0.29 0.02 0.29 -0.55 8.37 8.43 1wyqA12 LEU 83 HA 0.00 0.18 0.72 -0.75 4.35 4.50 1wyqA12 LEU 83 HB2 0.21 -0.10 0.13 -0.04 1.64 1.83 1wyqA12 LEU 83 HB3 0.03 -0.01 0.09 -0.04 1.64 1.71 1wyqA12 LEU 83 HG -0.01 0.17 0.17 -0.04 1.64 1.93 1wyqA12 LEU 83 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 1wyqA12 LEU 83 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.78 1wyqA12 LEU 84 H -0.15 -0.04 0.11 -0.55 8.37 7.74 1wyqA12 LEU 84 HA -0.18 0.24 0.84 -0.75 4.35 4.49 1wyqA12 LEU 84 HB2 -0.72 -0.01 0.02 -0.04 1.64 0.89 1wyqA12 LEU 84 HB3 -0.29 -0.12 0.16 -0.04 1.64 1.35 1wyqA12 LEU 84 HG -0.08 -0.06 -0.02 -0.04 1.64 1.44 1wyqA12 LEU 84 HD13 -0.11 -0.03 -0.02 -0.04 0.93 0.73 1wyqA12 LEU 84 HD23 -0.06 0.05 -0.05 -0.04 0.89 0.79 1wyqA12 ASP 85 H -0.27 0.11 0.20 -0.55 8.40 7.89 1wyqA12 ASP 85 HA -0.38 0.34 0.89 -0.75 4.63 4.73 1wyqA12 ASP 85 HB2 -0.08 -0.09 0.11 -0.04 2.71 2.61 1wyqA12 ASP 85 HB3 -0.05 -0.02 0.11 -0.04 2.70 2.70 1wyqA12 PRO 86 HA 0.29 0.11 0.41 -0.51 4.44 4.75 1wyqA12 PRO 86 HB2 -0.64 0.10 0.18 -0.04 2.28 1.88 1wyqA12 PRO 86 HB3 0.04 -0.06 0.13 -0.04 2.02 2.10 1wyqA12 PRO 86 HG2 -0.04 0.07 0.02 -0.04 2.03 2.04 1wyqA12 PRO 86 HG3 -0.09 0.08 0.10 -0.04 2.03 2.07 1wyqA12 PRO 86 HD2 -0.05 0.13 0.22 -0.04 3.68 3.95 1wyqA12 PRO 86 HD3 -0.09 0.21 0.16 -0.04 3.65 3.89 1wyqA12 GLU 87 H 0.08 -0.11 -0.66 -0.55 8.60 7.36 1wyqA12 GLU 87 HA 0.22 0.27 0.92 -0.75 4.29 4.94 1wyqA12 GLU 87 HB2 0.05 0.07 0.02 -0.04 2.09 2.20 1wyqA12 GLU 87 HB3 0.21 0.02 -0.04 -0.04 1.99 2.14 1wyqA12 GLU 87 HG2 0.08 -0.09 0.01 -0.04 2.34 2.30 1wyqA12 GLU 87 HG3 0.04 0.03 -0.11 -0.04 2.34 2.26 1wyqA12 ASP 88 H 0.02 -0.10 -0.05 -0.55 8.40 7.72 1wyqA12 ASP 88 HA 0.03 0.18 0.48 -0.75 4.63 4.56 1wyqA12 ASP 88 HB2 -0.05 -0.16 0.20 -0.04 2.71 2.67 1wyqA12 ASP 88 HB3 -0.01 0.03 -0.00 -0.04 2.70 2.68 1wyqA12 VAL 89 H 0.04 0.32 0.01 -0.55 8.24 8.06 1wyqA12 VAL 89 HA 0.09 -0.02 0.39 -0.75 4.13 3.83 1wyqA12 VAL 89 HB 0.24 0.03 0.05 -0.04 2.12 2.40 1wyqA12 VAL 89 HG13 0.33 0.01 -0.16 -0.04 0.97 1.11 1wyqA12 VAL 89 HG23 0.06 -0.04 0.02 -0.04 0.95 0.95 1wyqA12 ASN 90 H 0.15 0.01 -0.40 -0.55 8.53 7.74 1wyqA12 ASN 90 HA 0.13 0.11 0.41 -0.75 4.76 4.66 1wyqA12 ASN 90 HB2 0.18 0.07 0.10 -0.04 2.88 3.19 1wyqA12 ASN 90 HB3 0.13 0.01 0.17 -0.04 2.79 3.06 1wyqA12 ASN 90 HD21 0.13 0.01 0.09 -0.04 7.03 7.21 1wyqA12 ASN 90 HD22 0.09 -0.08 0.03 -0.04 7.74 7.74 1wyqA12 VAL 91 H 0.09 0.32 0.35 -0.55 8.24 8.46 1wyqA12 VAL 91 HA 0.05 0.06 0.53 -0.75 4.13 4.02 1wyqA12 VAL 91 HB 0.05 0.23 -0.38 -0.04 2.12 1.98 1wyqA12 VAL 91 HG13 0.06 0.03 -0.33 -0.04 0.97 0.69 1wyqA12 VAL 91 HG23 0.04 -0.05 0.00 -0.04 0.95 0.90 1wyqA12 ASP 92 H 0.04 0.17 0.09 -0.55 8.40 8.14 1wyqA12 ASP 92 HA 0.04 0.03 0.36 -0.75 4.63 4.31 1wyqA12 ASP 92 HB2 0.03 -0.02 0.15 -0.04 2.71 2.83 1wyqA12 ASP 92 HB3 0.03 0.03 -0.00 -0.04 2.70 2.72 1wyqA12 GLN 93 H 0.04 0.08 -0.26 -0.55 8.47 7.78 1wyqA12 GLN 93 HA 0.06 0.14 0.86 -0.75 4.36 4.66 1wyqA12 GLN 93 HB2 0.04 -0.03 0.13 -0.04 2.15 2.24 1wyqA12 GLN 93 HB3 0.05 0.02 0.10 -0.04 2.02 2.14 1wyqA12 GLN 93 HG2 0.05 -0.00 0.01 -0.04 2.40 2.42 1wyqA12 GLN 93 HG3 0.04 -0.05 -0.40 -0.04 2.39 1.94 1wyqA12 GLN 93 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 1wyqA12 GLN 93 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 1wyqA12 PRO 94 HA 0.06 0.16 0.37 -0.51 4.44 4.52 1wyqA12 PRO 94 HB2 0.09 -0.14 0.07 -0.04 2.28 2.26 1wyqA12 PRO 94 HB3 0.10 0.35 0.18 -0.04 2.02 2.61 1wyqA12 PRO 94 HG2 0.14 -0.17 0.04 -0.04 2.03 1.99 1wyqA12 PRO 94 HG3 0.15 0.13 0.07 -0.04 2.03 2.34 1wyqA12 PRO 94 HD2 0.09 -0.07 0.04 -0.04 3.68 3.71 1wyqA12 PRO 94 HD3 0.09 0.56 -0.11 -0.04 3.65 4.15 1wyqA12 ASP 95 H 0.04 0.21 0.06 -0.55 8.40 8.17 1wyqA12 ASP 95 HA 0.03 0.23 0.86 -0.75 4.63 5.00 1wyqA12 ASP 95 HB2 0.01 0.08 0.19 -0.04 2.71 2.95 1wyqA12 ASP 95 HB3 0.00 -0.28 0.19 -0.04 2.70 2.57 1wyqA12 GLU 96 H 0.06 0.38 -0.02 -0.55 8.60 8.48 1wyqA12 GLU 96 HA 0.11 0.42 0.31 -0.75 4.29 4.37 1wyqA12 GLU 96 HB2 0.15 -0.02 -0.02 -0.04 2.09 2.16 1wyqA12 GLU 96 HB3 0.15 -0.02 -0.11 -0.04 1.99 1.98 1wyqA12 GLU 96 HG2 0.04 -0.12 0.09 -0.04 2.34 2.31 1wyqA12 GLU 96 HG3 0.02 0.05 -0.07 -0.04 2.34 2.30 1wyqA12 LYS 97 H -0.01 0.09 -0.41 -0.55 8.42 7.54 1wyqA12 LYS 97 HA -0.12 0.09 0.48 -0.75 4.32 4.02 1wyqA12 LYS 97 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.84 1wyqA12 LYS 97 HB3 -0.04 0.09 -0.04 -0.04 1.79 1.76 1wyqA12 LYS 97 HG2 -0.03 0.08 0.01 -0.04 1.46 1.48 1wyqA12 LYS 97 HG3 -0.07 0.01 0.01 -0.04 1.46 1.38 1wyqA12 LYS 97 HD2 -0.01 -0.17 0.01 -0.04 1.69 1.48 1wyqA12 LYS 97 HD3 -0.01 0.07 0.01 -0.04 1.68 1.71 1wyqA12 LYS 97 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1wyqA12 LYS 97 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1wyqA12 SER 98 H -0.02 0.13 -0.09 -0.55 8.46 7.94 1wyqA12 SER 98 HA -0.03 0.10 0.43 -0.75 4.49 4.25 1wyqA12 SER 98 HB2 -0.01 0.02 0.15 -0.04 3.95 4.08 1wyqA12 SER 98 HB3 -0.02 0.01 0.10 -0.04 3.93 3.99 1wyqA12 ILE 99 H -0.05 0.28 -0.61 -0.55 8.25 7.31 1wyqA12 ILE 99 HA -0.05 0.11 0.78 -0.75 4.18 4.27 1wyqA12 ILE 99 HB -0.09 0.15 0.14 -0.04 1.89 2.05 1wyqA12 ILE 99 HG12 0.03 -0.03 -0.08 -0.04 1.49 1.37 1wyqA12 ILE 99 HG13 0.01 0.02 -0.19 -0.04 1.21 1.01 1wyqA12 ILE 99 HG23 -0.65 -0.03 -0.14 -0.04 0.93 0.07 1wyqA12 ILE 99 HD13 0.14 0.07 -0.06 -0.04 0.88 0.99 1wyqA12 ILE 100 H -0.19 0.73 0.19 -0.55 8.25 8.43 1wyqA12 ILE 100 HA -0.31 -0.02 0.34 -0.75 4.18 3.44 1wyqA12 ILE 100 HB -0.33 0.07 0.16 -0.04 1.89 1.75 1wyqA12 ILE 100 HG12 -2.97 -0.06 0.05 -0.04 1.49 -1.52 1wyqA12 ILE 100 HG13 -0.65 0.10 0.21 -0.04 1.21 0.83 1wyqA12 ILE 100 HG23 -0.43 -0.01 -0.09 -0.04 0.93 0.36 1wyqA12 ILE 100 HD13 -0.44 -0.05 -0.18 -0.04 0.88 0.17 1wyqA12 THR 101 H -0.10 0.31 -0.46 -0.55 8.28 7.49 1wyqA12 THR 101 HA -0.03 0.07 0.38 -0.75 4.39 4.06 1wyqA12 THR 101 HB -0.01 0.02 -0.01 -0.04 4.32 4.28 1wyqA12 THR 101 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.10 1wyqA12 TYR 102 H 0.07 0.20 -0.26 -0.55 8.29 7.74 1wyqA12 TYR 102 HA -0.02 0.10 0.44 -0.75 4.56 4.33 1wyqA12 TYR 102 HB2 -0.07 0.05 0.17 -0.04 3.06 3.17 1wyqA12 TYR 102 HB3 -0.07 0.04 0.24 -0.04 2.98 3.16 1wyqA12 TYR 102 HD2 -0.12 -0.03 -0.12 -0.04 7.15 6.84 1wyqA12 TYR 102 HE2 -0.30 -0.04 -0.02 -0.04 6.85 6.44 1wyqA12 VAL 103 H 0.11 0.52 0.03 -0.55 8.24 8.35 1wyqA12 VAL 103 HA 0.04 0.01 0.33 -0.75 4.13 3.74 1wyqA12 VAL 103 HB -0.61 -0.02 0.03 -0.04 2.12 1.49 1wyqA12 VAL 103 HG13 -0.05 0.08 -0.09 -0.04 0.97 0.86 1wyqA12 VAL 103 HG23 0.36 -0.02 -0.06 -0.04 0.95 1.19 1wyqA12 ALA 104 H 0.04 0.32 -0.81 -0.55 8.40 7.40 1wyqA12 ALA 104 HA 0.08 -0.08 0.34 -0.75 4.34 3.93 1wyqA12 ALA 104 HB3 0.06 0.06 0.10 -0.04 1.41 1.59 1wyqA12 THR 105 H 0.06 0.72 -0.27 -0.55 8.28 8.24 1wyqA12 THR 105 HA 0.15 0.02 0.45 -0.75 4.39 4.26 1wyqA12 THR 105 HB 0.02 -0.03 0.05 -0.04 4.32 4.32 1wyqA12 THR 105 HG23 -0.09 -0.01 0.12 -0.04 1.22 1.20 1wyqA12 TYR 106 H 0.43 0.30 -0.18 -0.55 8.29 8.29 1wyqA12 TYR 106 HA 0.29 0.04 0.35 -0.75 4.56 4.48 1wyqA12 TYR 106 HB2 0.53 0.22 0.17 -0.04 3.06 3.94 1wyqA12 TYR 106 HB3 0.75 -0.01 -0.04 -0.04 2.98 3.65 1wyqA12 TYR 106 HD2 0.30 -0.04 -0.04 -0.04 7.15 7.32 1wyqA12 TYR 106 HE2 0.22 0.02 -0.04 -0.04 6.85 7.00 1wyqA12 TYR 107 H 0.26 0.29 -0.31 -0.55 8.29 7.98 1wyqA12 TYR 107 HA -1.36 0.09 0.44 -0.75 4.56 2.97 1wyqA12 TYR 107 HB2 -1.33 -0.05 0.04 -0.04 3.06 1.67 1wyqA12 TYR 107 HB3 -0.47 0.09 0.16 -0.04 2.98 2.71 1wyqA12 TYR 107 HD2 -2.08 0.02 -0.02 -0.04 7.15 5.03 1wyqA12 TYR 107 HE2 -0.48 0.00 -0.05 -0.04 6.85 6.28 1wyqA12 HIS 108 H -0.05 0.48 0.06 -0.55 8.41 8.35 1wyqA12 HIS 108 HA -0.42 0.02 0.35 -0.75 4.63 3.82 1wyqA12 HIS 108 HB2 0.01 0.06 0.19 -0.04 3.26 3.47 1wyqA12 HIS 108 HB3 -0.06 0.02 -0.02 -0.04 3.20 3.10 1wyqA12 HIS 108 HD2 0.05 0.03 -0.04 -0.04 6.97 6.97 1wyqA12 HIS 108 HE1 0.08 -0.05 0.00 -0.04 7.75 7.74 1wyqA12 TYR 109 H 0.18 0.58 -0.11 -0.55 8.29 8.39 1wyqA12 TYR 109 HA -0.08 -0.00 0.33 -0.75 4.56 4.05 1wyqA12 TYR 109 HB2 -0.06 -0.05 0.08 -0.04 3.06 2.98 1wyqA12 TYR 109 HB3 -0.07 0.03 0.14 -0.04 2.98 3.03 1wyqA12 TYR 109 HD2 -0.52 -0.02 -0.06 -0.04 7.15 6.50 1wyqA12 TYR 109 HE2 -0.55 0.05 -0.04 -0.04 6.85 6.27 1wyqA12 PHE 110 H 0.28 0.36 -0.14 -0.55 8.34 8.29 1wyqA12 PHE 110 HA -0.18 -0.02 0.39 -0.75 4.62 4.06 1wyqA12 PHE 110 HB2 0.08 0.20 0.22 -0.04 3.15 3.60 1wyqA12 PHE 110 HB3 -0.03 -0.01 -0.03 -0.04 3.06 2.95 1wyqA12 PHE 110 HD2 0.06 0.16 0.09 -0.04 7.28 7.55 1wyqA12 PHE 110 HE2 0.06 -0.05 -0.00 -0.04 7.38 7.34 1wyqA12 PHE 110 HZ 0.15 -0.07 0.02 -0.04 7.32 7.38 1wyqA12 SER 111 H -0.19 0.60 -0.21 -0.55 8.46 8.12 1wyqA12 SER 111 HA -0.14 -0.04 0.33 -0.75 4.49 3.89 1wyqA12 SER 111 HB2 -0.40 -0.12 0.03 -0.04 3.95 3.42 1wyqA12 SER 111 HB3 -0.91 0.07 0.05 -0.04 3.93 3.09 1wyqA12 LYS 112 H -0.18 0.62 -0.20 -0.55 8.42 8.11 1wyqA12 LYS 112 HA -0.11 -0.09 0.37 -0.75 4.32 3.74 1wyqA12 LYS 112 HB2 -0.25 0.27 0.21 -0.04 1.87 2.06 1wyqA12 LYS 112 HB3 -0.15 -0.12 -0.01 -0.04 1.79 1.47 1wyqA12 LYS 112 HG2 -0.09 -0.09 0.02 -0.04 1.46 1.26 1wyqA12 LYS 112 HG3 -0.10 0.18 -0.05 -0.04 1.46 1.45 1wyqA12 LYS 112 HD2 -0.10 -0.02 -0.01 -0.04 1.69 1.52 1wyqA12 LYS 112 HD3 -0.08 -0.09 -0.03 -0.04 1.68 1.44 1wyqA12 LYS 112 HE2 -0.05 -0.07 -0.03 -0.04 2.99 2.80 1wyqA12 LYS 112 HE3 -0.05 -0.04 -0.12 -0.04 2.99 2.74 1wyqA12 MET 113 H -0.23 0.27 -0.16 -0.55 8.47 7.80 1wyqA12 MET 113 HA -0.14 -0.14 0.33 -0.75 4.52 3.81 1wyqA12 MET 113 HB2 -0.07 0.36 0.15 -0.04 2.15 2.55 1wyqA12 MET 113 HB3 -0.06 -0.08 0.07 -0.04 2.03 1.92 1wyqA12 MET 113 HG2 -0.44 0.04 0.09 -0.04 2.63 2.27 1wyqA12 MET 113 HG3 -0.24 -0.06 0.07 -0.04 2.56 2.28 1wyqA12 MET 113 HE3 -0.14 -0.01 0.01 -0.04 2.10 1.92 1wyqA12 LYS 114 H -0.06 -0.04 0.17 -0.55 8.42 7.94 1wyqA12 LYS 114 HA -0.03 0.00 0.42 -0.75 4.32 3.95 1wyqA12 LYS 114 HB2 -0.02 -0.03 0.17 -0.04 1.87 1.94 1wyqA12 LYS 114 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.80 1wyqA12 LYS 114 HG2 -0.01 0.01 -0.10 -0.04 1.46 1.33 1wyqA12 LYS 114 HG3 -0.02 -0.01 0.06 -0.04 1.46 1.46 1wyqA12 LYS 114 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1wyqA12 LYS 114 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.58 1wyqA12 LYS 114 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1wyqA12 LYS 114 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 1wyqA12 ALA 115 H -0.02 0.15 0.23 -0.55 8.40 8.22 1wyqA12 ALA 115 HA 0.00 -0.06 0.46 -0.75 4.34 3.99 1wyqA12 ALA 115 HB3 -0.00 0.09 -0.02 -0.04 1.41 1.44 1wyqA12 LEU 116 H 0.01 0.09 0.15 -0.55 8.37 8.07 1wyqA12 LEU 116 HA 0.01 -0.03 0.40 -0.75 4.35 3.97 1wyqA12 LEU 116 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 1wyqA12 LEU 116 HB3 0.02 0.01 0.16 -0.04 1.64 1.78 1wyqA12 LEU 116 HG 0.02 0.04 -0.09 -0.04 1.64 1.57 1wyqA12 LEU 116 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1wyqA12 LEU 116 HD23 0.03 -0.00 0.06 -0.04 0.89 0.94 1wyqA12 ALA 117 H 0.00 0.15 0.22 -0.55 8.40 8.23 1wyqA12 ALA 117 HA 0.00 0.04 0.49 -0.75 4.34 4.11 1wyqA12 ALA 117 HB3 -0.01 0.08 -0.04 -0.04 1.41 1.41 1wyqA12 VAL 118 H 0.00 0.21 0.10 -0.55 8.24 8.00 1wyqA12 VAL 118 HA 0.00 0.16 0.62 -0.75 4.13 4.16 1wyqA12 VAL 118 HB 0.00 0.05 0.20 -0.04 2.12 2.33 1wyqA12 VAL 118 HG13 0.00 0.01 0.00 -0.04 0.97 0.95 1wyqA12 VAL 118 HG23 0.00 0.00 0.04 -0.04 0.95 0.96 1wyqA12 GLU 119 H -0.00 0.41 -0.62 -0.55 8.60 7.83 1wyqA12 GLU 119 HA -0.01 0.05 0.21 -0.75 4.29 3.79 1wyqA12 GLU 119 HB2 -0.00 0.15 -0.05 -0.04 2.09 2.14 1wyqA12 GLU 119 HB3 -0.01 -0.01 0.18 -0.04 1.99 2.11 1wyqA12 GLU 119 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 1wyqA12 GLU 119 HG3 -0.00 -0.03 -0.13 -0.04 2.34 2.14 1wyqA12 GLY 120 H -0.01 -0.01 -0.36 -0.55 8.43 7.51 1wyqA12 GLY 120 HA2 -0.01 0.16 0.64 -0.51 4.01 4.30 1wyqA12 GLY 120 HA3 -0.01 -0.03 0.26 -0.51 4.01 3.72 1wyqA12 LYS 121 H -0.01 0.38 0.19 -0.55 8.42 8.43 1wyqA12 LYS 121 HA -0.02 0.11 0.63 -0.75 4.32 4.29 1wyqA12 LYS 121 HB2 -0.02 0.09 -0.06 -0.04 1.87 1.85 1wyqA12 LYS 121 HB3 -0.02 0.06 -0.26 -0.04 1.79 1.53 1wyqA12 LYS 121 HG2 -0.01 0.05 -0.16 -0.04 1.46 1.30 1wyqA12 LYS 121 HG3 -0.01 -0.02 -0.20 -0.04 1.46 1.18 1wyqA12 LYS 121 HD2 -0.01 0.00 -0.17 -0.04 1.69 1.46 1wyqA12 LYS 121 HD3 -0.01 -0.03 -0.11 -0.04 1.68 1.48 1wyqA12 LYS 121 HE2 -0.01 -0.02 -0.16 -0.04 2.99 2.76 1wyqA12 LYS 121 HE3 -0.02 0.10 -0.10 -0.04 2.99 2.93 1wyqA12 SER 122 H -0.02 0.20 0.05 -0.55 8.46 8.15 1wyqA12 SER 122 HA -0.01 0.15 0.94 -0.75 4.49 4.82 1wyqA12 SER 122 HB2 -0.01 -0.01 0.00 -0.04 3.95 3.89 1wyqA12 SER 122 HB3 -0.01 0.01 0.20 -0.04 3.93 4.09 1wyqA12 GLY 123 H -0.01 0.16 -0.06 -0.55 8.43 7.97 1wyqA12 GLY 123 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.83 1wyqA12 GLY 123 HA3 -0.01 0.21 0.81 -0.51 4.01 4.51 1wyqA12 PRO 124 HA -0.01 0.05 0.39 -0.51 4.44 4.36 1wyqA12 PRO 124 HB2 -0.01 0.11 -0.01 -0.04 2.28 2.32 1wyqA12 PRO 124 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 1wyqA12 PRO 124 HG2 -0.01 0.05 -0.04 -0.04 2.03 1.99 1wyqA12 PRO 124 HG3 -0.01 0.02 0.04 -0.04 2.03 2.05 1wyqA12 PRO 124 HD2 -0.01 0.11 0.19 -0.04 3.68 3.93 1wyqA12 PRO 124 HD3 -0.01 0.09 0.15 -0.04 3.65 3.85 1wyqA12 SER 125 H -0.01 0.07 0.12 -0.55 8.46 8.10 1wyqA12 SER 125 HA -0.02 0.15 0.58 -0.75 4.49 4.45 1wyqA12 SER 125 HB2 -0.02 0.06 -0.03 -0.04 3.95 3.91 1wyqA12 SER 125 HB3 -0.02 0.03 0.06 -0.04 3.93 3.96 1wyqA12 SER 126 H -0.02 0.22 0.13 -0.55 8.46 8.25 1wyqA12 SER 126 HA -0.01 0.09 0.87 -0.75 4.49 4.68 1wyqA12 SER 126 HB2 -0.01 0.05 -0.01 -0.04 3.95 3.93 1wyqA12 SER 126 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 1wyqA12 GLY 127 H -0.01 0.14 0.03 -0.55 8.43 8.05 1wyqA12 GLY 127 HA2 -0.01 0.17 0.35 -0.51 4.01 4.01 1wyqA12 GLY 127 HA3 -0.01 0.04 0.17 -0.51 4.01 3.70