============================================================================= 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 7.128 -1.406 -5.917 -99.200 -91.000 TRP6 15 1.020 5.423 -2.133 -4.456 -99.200 -91.000 TYR 23 0.840 -5.711 1.504 -10.118 -99.200 -91.000 HIS 29 0.900 -0.425 13.657 -3.517 -99.200 -91.000 PHE 31 1.000 6.109 7.222 0.838 -99.200 -91.000 TRP 35 1.040 0.199 6.049 1.476 -99.200 -91.000 TRP6 35 1.020 0.594 3.964 0.446 -99.200 -91.000 PHE 41 1.000 -2.306 1.737 3.055 -99.200 -91.000 HIS 46 0.900 -8.518 -3.440 -8.831 -99.200 -91.000 HIS 48 0.900 0.582 -6.164 -6.186 -99.200 -91.000 PHE 55 1.000 -8.760 1.664 -6.870 -99.200 -91.000 HIS 64 0.900 -12.996 3.289 9.897 -99.200 -91.000 TYR 65 0.840 -16.124 -0.828 2.947 -99.200 -91.000 PHE 71 1.000 -4.786 -0.298 6.738 -99.200 -91.000 TYR 102 0.840 0.103 -1.664 7.090 -99.200 -91.000 TYR 106 0.840 0.190 -3.741 1.197 -99.200 -91.000 TYR 107 0.840 10.562 -3.272 -2.524 -99.200 -91.000 HIS 108 0.900 11.535 -5.178 2.390 -99.200 -91.000 TYR 109 0.840 3.174 -11.237 0.508 -99.200 -91.000 PHE 110 1.000 2.031 -8.354 -3.840 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wyqA4 GLY 1 HA2 -0.01 -0.02 0.13 -0.51 4.01 3.61 1wyqA4 GLY 1 HA3 -0.00 -0.14 0.09 -0.51 4.01 3.45 1wyqA4 SER 2 H 0.01 0.74 0.16 -0.55 8.46 8.82 1wyqA4 SER 2 HA 0.01 0.15 0.88 -0.75 4.49 4.77 1wyqA4 SER 2 HB2 0.01 -0.00 -0.10 -0.04 3.95 3.81 1wyqA4 SER 2 HB3 0.01 -0.07 -0.02 -0.04 3.93 3.81 1wyqA4 SER 3 H 0.02 0.19 0.16 -0.55 8.46 8.28 1wyqA4 SER 3 HA 0.02 0.19 0.94 -0.75 4.49 4.89 1wyqA4 SER 3 HB2 0.04 -0.00 0.03 -0.04 3.95 3.97 1wyqA4 SER 3 HB3 0.03 -0.08 -0.03 -0.04 3.93 3.81 1wyqA4 GLY 4 H 0.02 0.19 0.04 -0.55 8.43 8.14 1wyqA4 GLY 4 HA2 0.01 0.22 0.73 -0.51 4.01 4.46 1wyqA4 GLY 4 HA3 0.02 0.03 0.34 -0.51 4.01 3.88 1wyqA4 SER 5 H 0.01 0.33 -0.36 -0.55 8.46 7.90 1wyqA4 SER 5 HA 0.01 0.02 0.40 -0.75 4.49 4.17 1wyqA4 SER 5 HB2 -0.01 0.07 0.03 -0.04 3.95 4.00 1wyqA4 SER 5 HB3 -0.01 -0.00 -0.17 -0.04 3.93 3.70 1wyqA4 SER 6 H 0.02 0.21 0.23 -0.55 8.46 8.37 1wyqA4 SER 6 HA 0.01 0.10 0.31 -0.75 4.49 4.15 1wyqA4 SER 6 HB2 0.02 -0.00 0.01 -0.04 3.95 3.93 1wyqA4 SER 6 HB3 0.02 0.08 0.13 -0.04 3.93 4.12 1wyqA4 GLY 7 H 0.02 0.08 -0.26 -0.55 8.43 7.72 1wyqA4 GLY 7 HA2 0.02 0.22 0.90 -0.51 4.01 4.64 1wyqA4 GLY 7 HA3 0.03 -0.07 0.27 -0.51 4.01 3.73 1wyqA4 ALA 8 H 0.01 0.28 0.09 -0.55 8.40 8.24 1wyqA4 ALA 8 HA -0.00 0.17 0.31 -0.75 4.34 4.06 1wyqA4 ALA 8 HB3 0.00 0.03 0.09 -0.04 1.41 1.50 1wyqA4 LYS 9 H 0.02 0.05 -0.11 -0.55 8.42 7.83 1wyqA4 LYS 9 HA -0.01 0.22 0.68 -0.75 4.32 4.46 1wyqA4 LYS 9 HB2 0.01 0.06 0.04 -0.04 1.87 1.93 1wyqA4 LYS 9 HB3 0.07 -0.02 0.05 -0.04 1.79 1.86 1wyqA4 LYS 9 HG2 0.21 -0.07 -0.12 -0.04 1.46 1.45 1wyqA4 LYS 9 HG3 -0.07 0.03 0.01 -0.04 1.46 1.39 1wyqA4 LYS 9 HD2 0.24 -0.03 -0.05 -0.04 1.69 1.81 1wyqA4 LYS 9 HD3 0.10 0.03 -0.03 -0.04 1.68 1.74 1wyqA4 LYS 9 HE2 0.18 -0.02 -0.18 -0.04 2.99 2.94 1wyqA4 LYS 9 HE3 0.39 -0.02 -0.11 -0.04 2.99 3.21 1wyqA4 ASP 10 H 0.06 0.01 -0.14 -0.55 8.40 7.78 1wyqA4 ASP 10 HA 0.12 0.05 0.30 -0.75 4.63 4.35 1wyqA4 ASP 10 HB2 0.05 0.00 0.02 -0.04 2.71 2.74 1wyqA4 ASP 10 HB3 0.06 0.09 0.02 -0.04 2.70 2.82 1wyqA4 ALA 11 H 0.03 0.61 -0.32 -0.55 8.40 8.17 1wyqA4 ALA 11 HA 0.04 -0.00 0.29 -0.75 4.34 3.91 1wyqA4 ALA 11 HB3 -0.06 0.07 -0.02 -0.04 1.41 1.37 1wyqA4 LEU 12 H 0.03 0.30 -0.45 -0.55 8.37 7.70 1wyqA4 LEU 12 HA 0.01 0.08 0.46 -0.75 4.35 4.13 1wyqA4 LEU 12 HB2 -0.08 0.07 0.13 -0.04 1.64 1.72 1wyqA4 LEU 12 HB3 0.13 0.00 0.19 -0.04 1.64 1.92 1wyqA4 LEU 12 HG 0.30 -0.07 -0.21 -0.04 1.64 1.62 1wyqA4 LEU 12 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.83 1wyqA4 LEU 12 HD23 -0.23 -0.01 -0.02 -0.04 0.89 0.59 1wyqA4 LEU 13 H 0.41 0.39 0.02 -0.55 8.37 8.64 1wyqA4 LEU 13 HA 0.34 -0.05 0.26 -0.75 4.35 4.15 1wyqA4 LEU 13 HB2 0.23 -0.08 0.02 -0.04 1.64 1.77 1wyqA4 LEU 13 HB3 0.14 0.10 0.07 -0.04 1.64 1.91 1wyqA4 LEU 13 HG -0.04 0.08 -0.24 -0.04 1.64 1.40 1wyqA4 LEU 13 HD13 -0.56 0.02 -0.18 -0.04 0.93 0.17 1wyqA4 LEU 13 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.73 1wyqA4 LEU 14 H 0.15 0.51 -0.50 -0.55 8.37 7.99 1wyqA4 LEU 14 HA 0.06 0.01 0.38 -0.75 4.35 4.05 1wyqA4 LEU 14 HB2 0.07 -0.06 0.01 -0.04 1.64 1.62 1wyqA4 LEU 14 HB3 0.11 0.17 0.07 -0.04 1.64 1.95 1wyqA4 LEU 14 HG 0.11 0.04 -0.29 -0.04 1.64 1.46 1wyqA4 LEU 14 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 1wyqA4 LEU 14 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 1wyqA4 TRP 15 H 0.31 0.44 -0.05 -0.55 7.97 8.12 1wyqA4 TRP 15 HA 0.07 0.02 0.39 -0.75 4.62 4.35 1wyqA4 TRP 15 HB2 0.01 0.10 0.21 -0.04 3.23 3.51 1wyqA4 TRP 15 HB3 0.11 -0.07 0.21 -0.04 3.23 3.45 1wyqA4 TRP 15 HD1 0.15 0.00 0.01 -0.04 7.22 7.34 1wyqA4 TRP 15 HE1 0.18 0.06 -0.03 -0.04 10.20 10.37 1wyqA4 TRP 15 HE3 0.27 -0.07 -0.09 -0.04 7.59 7.66 1wyqA4 TRP 15 HZ2 0.12 0.08 -0.05 -0.04 7.44 7.55 1wyqA4 TRP 15 HZ3 0.45 -0.07 -0.15 -0.04 7.13 7.32 1wyqA4 TRP 15 HH2 0.40 0.06 -0.21 -0.04 7.19 7.39 1wyqA4 CYS 16 H 0.46 0.40 -0.08 -0.55 8.50 8.73 1wyqA4 CYS 16 HA -0.15 0.01 0.34 -0.75 4.58 4.03 1wyqA4 CYS 16 HB2 0.52 0.00 0.02 -0.04 2.97 3.47 1wyqA4 CYS 16 HB3 0.15 0.08 -0.02 -0.04 2.97 3.14 1wyqA4 GLN 17 H 0.03 0.47 -0.31 -0.55 8.47 8.12 1wyqA4 GLN 17 HA -0.11 -0.10 0.35 -0.75 4.36 3.74 1wyqA4 GLN 17 HB2 -0.01 0.16 0.20 -0.04 2.15 2.46 1wyqA4 GLN 17 HB3 -0.05 -0.03 -0.02 -0.04 2.02 1.88 1wyqA4 GLN 17 HG2 -0.10 -0.17 0.05 -0.04 2.40 2.14 1wyqA4 GLN 17 HG3 -0.06 0.10 0.11 -0.04 2.39 2.50 1wyqA4 GLN 17 HE21 -0.09 0.40 -0.01 -0.04 6.97 7.23 1wyqA4 GLN 17 HE22 -0.03 -0.11 -0.04 -0.04 7.69 7.47 1wyqA4 MET 18 H -0.07 0.60 -0.20 -0.55 8.47 8.25 1wyqA4 MET 18 HA -0.08 -0.01 0.40 -0.75 4.52 4.08 1wyqA4 MET 18 HB2 -0.16 0.22 0.24 -0.04 2.15 2.40 1wyqA4 MET 18 HB3 -0.10 -0.05 0.01 -0.04 2.03 1.84 1wyqA4 MET 18 HG2 -0.02 -0.07 0.02 -0.04 2.63 2.53 1wyqA4 MET 18 HG3 0.03 0.17 -0.02 -0.04 2.56 2.69 1wyqA4 MET 18 HE3 0.16 -0.01 -0.05 -0.04 2.10 2.17 1wyqA4 LYS 19 H -0.32 0.41 -0.10 -0.55 8.42 7.86 1wyqA4 LYS 19 HA -0.23 0.08 0.49 -0.75 4.32 3.90 1wyqA4 LYS 19 HB2 -0.39 -0.08 0.14 -0.04 1.87 1.50 1wyqA4 LYS 19 HB3 -0.36 0.02 0.01 -0.04 1.79 1.42 1wyqA4 LYS 19 HG2 -0.88 0.19 0.03 -0.04 1.46 0.76 1wyqA4 LYS 19 HG3 -1.01 -0.05 -0.02 -0.04 1.46 0.33 1wyqA4 LYS 19 HD2 -0.30 0.03 -0.02 -0.04 1.69 1.35 1wyqA4 LYS 19 HD3 -0.32 -0.02 -0.14 -0.04 1.68 1.16 1wyqA4 LYS 19 HE2 -0.66 -0.02 -0.05 -0.04 2.99 2.21 1wyqA4 LYS 19 HE3 -0.08 0.03 -0.04 -0.04 2.99 2.85 1wyqA4 THR 20 H -0.20 0.64 0.10 -0.55 8.28 8.26 1wyqA4 THR 20 HA -0.02 -0.05 0.27 -0.75 4.39 3.83 1wyqA4 THR 20 HB -0.18 -0.05 -0.15 -0.04 4.32 3.90 1wyqA4 THR 20 HG23 -0.30 -0.06 -0.04 -0.04 1.22 0.77 1wyqA4 ALA 21 H -0.11 0.39 -0.58 -0.55 8.40 7.55 1wyqA4 ALA 21 HA -0.07 -0.03 0.28 -0.75 4.34 3.77 1wyqA4 ALA 21 HB3 -0.08 0.05 0.04 -0.04 1.41 1.38 1wyqA4 GLY 22 H -0.14 0.38 -0.33 -0.55 8.43 7.80 1wyqA4 GLY 22 HA2 -0.19 -0.08 0.32 -0.51 4.01 3.55 1wyqA4 GLY 22 HA3 -0.38 -0.01 0.29 -0.51 4.01 3.39 1wyqA4 TYR 23 H 0.01 0.53 -0.26 -0.55 8.29 8.02 1wyqA4 TYR 23 HA -0.02 0.07 0.74 -0.75 4.56 4.60 1wyqA4 TYR 23 HB2 -0.06 -0.03 0.09 -0.04 3.06 3.02 1wyqA4 TYR 23 HB3 0.09 -0.15 0.05 -0.04 2.98 2.92 1wyqA4 TYR 23 HD2 -0.02 0.12 0.03 -0.04 7.15 7.24 1wyqA4 TYR 23 HE2 -0.17 0.01 -0.08 -0.04 6.85 6.57 1wyqA4 PRO 24 HA -0.01 0.17 0.41 -0.51 4.44 4.51 1wyqA4 PRO 24 HB2 0.00 -0.02 -0.03 -0.04 2.28 2.19 1wyqA4 PRO 24 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 1wyqA4 PRO 24 HG2 0.04 -0.09 0.12 -0.04 2.03 2.05 1wyqA4 PRO 24 HG3 0.01 0.05 0.11 -0.04 2.03 2.16 1wyqA4 PRO 24 HD2 0.12 -0.02 0.28 -0.04 3.68 4.02 1wyqA4 PRO 24 HD3 0.00 0.33 0.31 -0.04 3.65 4.25 1wyqA4 ASN 25 H 0.07 0.09 -0.08 -0.55 8.53 8.06 1wyqA4 ASN 25 HA -0.01 0.07 0.38 -0.75 4.76 4.45 1wyqA4 ASN 25 HB2 0.04 -0.03 0.02 -0.04 2.88 2.87 1wyqA4 ASN 25 HB3 -0.02 -0.04 -0.04 -0.04 2.79 2.65 1wyqA4 ASN 25 HD21 -0.01 0.00 0.00 -0.04 7.03 6.98 1wyqA4 ASN 25 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.68 1wyqA4 VAL 26 H 0.06 0.03 -0.34 -0.55 8.24 7.44 1wyqA4 VAL 26 HA -0.12 -0.09 0.39 -0.75 4.13 3.55 1wyqA4 VAL 26 HB -0.04 0.28 0.02 -0.04 2.12 2.34 1wyqA4 VAL 26 HG13 -0.28 -0.04 -0.22 -0.04 0.97 0.38 1wyqA4 VAL 26 HG23 -0.08 -0.03 -0.11 -0.04 0.95 0.69 1wyqA4 ASN 27 H -0.25 0.10 0.13 -0.55 8.53 7.96 1wyqA4 ASN 27 HA -0.22 0.23 0.76 -0.75 4.76 4.78 1wyqA4 ASN 27 HB2 -0.25 -0.02 0.11 -0.04 2.88 2.68 1wyqA4 ASN 27 HB3 -0.30 -0.10 -0.04 -0.04 2.79 2.31 1wyqA4 ASN 27 HD21 -0.05 -0.09 -0.06 -0.04 7.03 6.79 1wyqA4 ASN 27 HD22 -0.03 0.12 -0.06 -0.04 7.74 7.72 1wyqA4 VAL 28 H -0.27 0.31 -0.05 -0.55 8.24 7.67 1wyqA4 VAL 28 HA -0.44 0.07 0.72 -0.75 4.13 3.73 1wyqA4 VAL 28 HB -0.19 0.08 0.13 -0.04 2.12 2.10 1wyqA4 VAL 28 HG13 -0.18 -0.01 -0.08 -0.04 0.97 0.65 1wyqA4 VAL 28 HG23 -0.39 -0.00 -0.21 -0.04 0.95 0.30 1wyqA4 HIS 29 H -0.83 0.40 -0.08 -0.55 8.41 7.36 1wyqA4 HIS 29 HA -0.09 0.18 0.54 -0.75 4.63 4.50 1wyqA4 HIS 29 HB2 -0.05 -0.03 0.03 -0.04 3.26 3.17 1wyqA4 HIS 29 HB3 -0.06 0.06 0.01 -0.04 3.20 3.16 1wyqA4 HIS 29 HD2 -0.05 0.02 -0.02 -0.04 6.97 6.87 1wyqA4 HIS 29 HE1 -0.06 0.22 0.01 -0.04 7.75 7.87 1wyqA4 ASN 30 H -0.01 0.17 -0.14 -0.55 8.53 8.00 1wyqA4 ASN 30 HA -0.18 0.18 0.34 -0.75 4.76 4.35 1wyqA4 ASN 30 HB2 0.08 -0.20 0.09 -0.04 2.88 2.81 1wyqA4 ASN 30 HB3 0.02 0.26 0.12 -0.04 2.79 3.15 1wyqA4 ASN 30 HD21 -0.32 0.07 -0.14 -0.04 7.03 6.60 1wyqA4 ASN 30 HD22 -0.05 0.22 -0.28 -0.04 7.74 7.60 1wyqA4 PHE 31 H 0.13 0.23 0.07 -0.55 8.34 8.21 1wyqA4 PHE 31 HA 0.58 0.22 0.75 -0.75 4.62 5.42 1wyqA4 PHE 31 HB2 0.08 -0.01 0.12 -0.04 3.15 3.30 1wyqA4 PHE 31 HB3 -0.02 0.02 0.23 -0.04 3.06 3.25 1wyqA4 PHE 31 HD2 0.19 -0.00 -0.05 -0.04 7.28 7.38 1wyqA4 PHE 31 HE2 0.22 0.03 -0.11 -0.04 7.38 7.47 1wyqA4 PHE 31 HZ 0.14 -0.05 -0.05 -0.04 7.32 7.32 1wyqA4 THR 32 H 0.24 0.05 -0.48 -0.55 8.28 7.55 1wyqA4 THR 32 HA 0.20 0.23 0.88 -0.75 4.39 4.95 1wyqA4 THR 32 HB 0.10 0.18 0.03 -0.04 4.32 4.59 1wyqA4 THR 32 HG23 0.12 -0.01 -0.12 -0.04 1.22 1.17 1wyqA4 THR 33 H 0.13 0.13 0.06 -0.55 8.28 8.05 1wyqA4 THR 33 HA 0.11 0.23 0.69 -0.75 4.39 4.67 1wyqA4 THR 33 HB 0.06 0.05 0.24 -0.04 4.32 4.63 1wyqA4 THR 33 HG23 0.03 0.05 0.08 -0.04 1.22 1.34 1wyqA4 SER 34 H 0.22 0.02 -0.84 -0.55 8.46 7.32 1wyqA4 SER 34 HA -0.17 0.33 0.95 -0.75 4.49 4.85 1wyqA4 SER 34 HB2 -0.17 -0.08 0.09 -0.04 3.95 3.75 1wyqA4 SER 34 HB3 -0.06 0.06 0.05 -0.04 3.93 3.94 1wyqA4 TRP 35 H 0.35 0.12 -0.10 -0.55 7.97 7.78 1wyqA4 TRP 35 HA -0.14 0.09 0.79 -0.75 4.62 4.60 1wyqA4 TRP 35 HB2 0.07 0.09 -0.09 -0.04 3.23 3.25 1wyqA4 TRP 35 HB3 -0.39 0.01 0.04 -0.04 3.23 2.85 1wyqA4 TRP 35 HD1 0.04 -0.12 -0.25 -0.04 7.22 6.86 1wyqA4 TRP 35 HE1 0.19 0.07 -0.02 -0.04 10.20 10.40 1wyqA4 TRP 35 HE3 -3.04 -0.04 -0.08 -0.04 7.59 4.38 1wyqA4 TRP 35 HZ2 0.25 0.03 -0.11 -0.04 7.44 7.56 1wyqA4 TRP 35 HZ3 -0.46 0.04 -0.13 -0.04 7.13 6.54 1wyqA4 TRP 35 HH2 0.08 0.06 -0.09 -0.04 7.19 7.20 1wyqA4 ARG 36 H 0.16 0.03 -0.18 -0.55 8.46 7.91 1wyqA4 ARG 36 HA 0.18 0.16 0.23 -0.75 4.34 4.15 1wyqA4 ARG 36 HB2 0.12 0.22 0.16 -0.04 1.90 2.36 1wyqA4 ARG 36 HB3 0.09 -0.09 0.03 -0.04 1.80 1.79 1wyqA4 ARG 36 HG2 0.10 -0.18 0.04 -0.04 1.67 1.59 1wyqA4 ARG 36 HG3 0.07 0.28 -0.08 -0.04 1.67 1.91 1wyqA4 ARG 36 HD2 0.07 0.01 -0.61 -0.04 3.22 2.64 1wyqA4 ARG 36 HD3 0.06 -0.02 -0.25 -0.04 3.22 2.97 1wyqA4 ASP 37 H 0.06 0.01 -0.29 -0.55 8.40 7.63 1wyqA4 ASP 37 HA 0.06 0.13 0.50 -0.75 4.63 4.57 1wyqA4 ASP 37 HB2 0.01 0.05 0.01 -0.04 2.71 2.75 1wyqA4 ASP 37 HB3 -0.01 -0.20 0.06 -0.04 2.70 2.51 1wyqA4 GLY 38 H 0.03 -0.01 -0.20 -0.55 8.43 7.70 1wyqA4 GLY 38 HA2 0.20 0.06 0.19 -0.51 4.01 3.96 1wyqA4 GLY 38 HA3 0.03 0.28 0.63 -0.51 4.01 4.44 1wyqA4 LEU 39 H -0.03 0.23 -0.09 -0.55 8.37 7.93 1wyqA4 LEU 39 HA 0.06 0.11 0.23 -0.75 4.35 3.99 1wyqA4 LEU 39 HB2 -0.08 -0.09 0.05 -0.04 1.64 1.47 1wyqA4 LEU 39 HB3 0.05 0.08 -0.12 -0.04 1.64 1.61 1wyqA4 LEU 39 HG -0.09 0.04 0.01 -0.04 1.64 1.57 1wyqA4 LEU 39 HD13 -0.10 -0.00 -0.10 -0.04 0.93 0.69 1wyqA4 LEU 39 HD23 -0.35 0.02 -0.14 -0.04 0.89 0.38 1wyqA4 ALA 40 H -0.23 0.08 -0.27 -0.55 8.40 7.43 1wyqA4 ALA 40 HA -0.49 0.07 0.28 -0.75 4.34 3.45 1wyqA4 ALA 40 HB3 -1.19 0.03 0.02 -0.04 1.41 0.23 1wyqA4 PHE 41 H -0.11 0.20 -0.16 -0.55 8.34 7.72 1wyqA4 PHE 41 HA 0.24 0.02 0.44 -0.75 4.62 4.56 1wyqA4 PHE 41 HB2 -0.12 0.16 0.14 -0.04 3.15 3.29 1wyqA4 PHE 41 HB3 -0.04 -0.03 0.00 -0.04 3.06 2.95 1wyqA4 PHE 41 HD2 -0.02 0.03 0.02 -0.04 7.28 7.28 1wyqA4 PHE 41 HE2 -0.04 0.04 -0.04 -0.04 7.38 7.30 1wyqA4 PHE 41 HZ -0.29 -0.03 -0.04 -0.04 7.32 6.92 1wyqA4 ASN 42 H 0.10 0.46 -0.19 -0.55 8.53 8.35 1wyqA4 ASN 42 HA 0.10 -0.01 0.43 -0.75 4.76 4.53 1wyqA4 ASN 42 HB2 0.21 0.05 -0.00 -0.04 2.88 3.10 1wyqA4 ASN 42 HB3 0.17 -0.06 0.08 -0.04 2.79 2.94 1wyqA4 ASN 42 HD21 0.01 -0.08 -0.76 -0.04 7.03 6.16 1wyqA4 ASN 42 HD22 -0.08 0.10 -0.39 -0.04 7.74 7.33 1wyqA4 ALA 43 H -0.11 0.28 -0.92 -0.55 8.40 7.10 1wyqA4 ALA 43 HA -1.03 0.11 0.73 -0.75 4.34 3.40 1wyqA4 ALA 43 HB3 -0.64 0.01 -0.04 -0.04 1.41 0.70 1wyqA4 ILE 44 H -0.03 0.34 0.11 -0.55 8.25 8.12 1wyqA4 ILE 44 HA -0.20 0.09 0.38 -0.75 4.18 3.69 1wyqA4 ILE 44 HB 0.55 0.01 0.17 -0.04 1.89 2.57 1wyqA4 ILE 44 HG12 0.09 -0.00 0.02 -0.04 1.49 1.56 1wyqA4 ILE 44 HG13 0.04 0.12 0.11 -0.04 1.21 1.44 1wyqA4 ILE 44 HG23 0.54 0.00 -0.07 -0.04 0.93 1.37 1wyqA4 ILE 44 HD13 0.66 -0.03 -0.02 -0.04 0.88 1.45 1wyqA4 VAL 45 H 0.19 0.29 -0.10 -0.55 8.24 8.07 1wyqA4 VAL 45 HA 0.27 0.09 0.42 -0.75 4.13 4.15 1wyqA4 VAL 45 HB 0.15 -0.05 0.07 -0.04 2.12 2.25 1wyqA4 VAL 45 HG13 0.14 -0.01 -0.09 -0.04 0.97 0.97 1wyqA4 VAL 45 HG23 0.25 0.04 0.05 -0.04 0.95 1.25 1wyqA4 HIS 46 H 0.09 0.13 -0.30 -0.55 8.41 7.79 1wyqA4 HIS 46 HA 0.02 0.09 0.09 -0.75 4.63 4.08 1wyqA4 HIS 46 HB2 -0.05 0.09 0.10 -0.04 3.26 3.36 1wyqA4 HIS 46 HB3 -0.25 0.09 0.01 -0.04 3.20 3.02 1wyqA4 HIS 46 HD2 0.09 0.34 0.07 -0.04 6.97 7.43 1wyqA4 HIS 46 HE1 0.17 0.02 -0.00 -0.04 7.75 7.89 1wyqA4 LYS 47 H -0.14 0.28 -0.75 -0.55 8.42 7.27 1wyqA4 LYS 47 HA -0.14 -0.02 0.32 -0.75 4.32 3.73 1wyqA4 LYS 47 HB2 -0.17 0.04 0.05 -0.04 1.87 1.75 1wyqA4 LYS 47 HB3 -0.61 0.15 0.09 -0.04 1.79 1.38 1wyqA4 LYS 47 HG2 -0.30 -0.06 -0.03 -0.04 1.46 1.03 1wyqA4 LYS 47 HG3 -0.20 0.01 -0.13 -0.04 1.46 1.10 1wyqA4 LYS 47 HD2 -0.16 -0.03 0.04 -0.04 1.69 1.50 1wyqA4 LYS 47 HD3 -0.15 0.04 -0.00 -0.04 1.68 1.53 1wyqA4 LYS 47 HE2 -0.17 -0.01 0.05 -0.04 2.99 2.82 1wyqA4 LYS 47 HE3 -0.17 -0.01 0.04 -0.04 2.99 2.81 1wyqA4 HIS 48 H -0.45 0.33 -0.07 -0.55 8.41 7.68 1wyqA4 HIS 48 HA -0.07 0.04 0.55 -0.75 4.63 4.40 1wyqA4 HIS 48 HB2 0.15 -0.09 0.18 -0.04 3.26 3.47 1wyqA4 HIS 48 HB3 0.07 -0.04 0.07 -0.04 3.20 3.26 1wyqA4 HIS 48 HD2 -0.29 0.01 -0.04 -0.04 6.97 6.60 1wyqA4 HIS 48 HE1 -0.17 -0.14 -0.05 -0.04 7.75 7.35 1wyqA4 ARG 49 H 0.12 0.57 -0.04 -0.55 8.46 8.56 1wyqA4 ARG 49 HA 0.05 0.25 0.96 -0.75 4.34 4.84 1wyqA4 ARG 49 HB2 0.12 -0.06 0.14 -0.04 1.90 2.07 1wyqA4 ARG 49 HB3 0.08 -0.16 0.12 -0.04 1.80 1.79 1wyqA4 ARG 49 HG2 0.21 0.03 -0.39 -0.04 1.67 1.48 1wyqA4 ARG 49 HG3 0.16 -0.03 -0.03 -0.04 1.67 1.72 1wyqA4 ARG 49 HD2 0.08 0.10 0.04 -0.04 3.22 3.40 1wyqA4 ARG 49 HD3 0.11 0.03 -0.03 -0.04 3.22 3.29 1wyqA4 PRO 50 HA -0.39 0.03 0.48 -0.51 4.44 4.04 1wyqA4 PRO 50 HB2 -0.16 -0.07 0.10 -0.04 2.28 2.11 1wyqA4 PRO 50 HB3 -0.48 0.11 0.12 -0.04 2.02 1.73 1wyqA4 PRO 50 HG2 -0.06 -0.06 -0.02 -0.04 2.03 1.85 1wyqA4 PRO 50 HG3 -0.11 0.06 0.04 -0.04 2.03 1.98 1wyqA4 PRO 50 HD2 -0.02 0.04 0.17 -0.04 3.68 3.83 1wyqA4 PRO 50 HD3 -0.09 0.40 -0.32 -0.04 3.65 3.60 1wyqA4 ASP 51 H 0.01 -0.05 -0.86 -0.55 8.40 6.96 1wyqA4 ASP 51 HA 0.04 0.16 0.65 -0.75 4.63 4.73 1wyqA4 ASP 51 HB2 0.03 -0.04 0.04 -0.04 2.71 2.70 1wyqA4 ASP 51 HB3 0.04 0.02 -0.09 -0.04 2.70 2.62 1wyqA4 LEU 52 H 0.06 0.07 -0.04 -0.55 8.37 7.91 1wyqA4 LEU 52 HA 0.05 0.02 0.33 -0.75 4.35 4.00 1wyqA4 LEU 52 HB2 0.09 -0.02 0.13 -0.04 1.64 1.80 1wyqA4 LEU 52 HB3 0.06 -0.04 0.02 -0.04 1.64 1.65 1wyqA4 LEU 52 HG 0.07 -0.00 0.12 -0.04 1.64 1.78 1wyqA4 LEU 52 HD13 0.08 -0.01 0.01 -0.04 0.93 0.96 1wyqA4 LEU 52 HD23 0.05 0.00 0.03 -0.04 0.89 0.93 1wyqA4 LEU 53 H 0.13 0.17 -0.13 -0.55 8.37 7.99 1wyqA4 LEU 53 HA 0.08 0.23 0.87 -0.75 4.35 4.78 1wyqA4 LEU 53 HB2 0.06 -0.07 0.00 -0.04 1.64 1.60 1wyqA4 LEU 53 HB3 0.06 0.01 -0.12 -0.04 1.64 1.55 1wyqA4 LEU 53 HG 0.21 -0.02 -0.26 -0.04 1.64 1.54 1wyqA4 LEU 53 HD13 0.08 0.01 -0.05 -0.04 0.93 0.93 1wyqA4 LEU 53 HD23 0.13 0.01 -0.04 -0.04 0.89 0.95 1wyqA4 ASP 54 H 0.08 0.14 0.03 -0.55 8.40 8.11 1wyqA4 ASP 54 HA 0.21 0.33 0.96 -0.75 4.63 5.36 1wyqA4 ASP 54 HB2 0.05 -0.09 0.24 -0.04 2.71 2.86 1wyqA4 ASP 54 HB3 0.08 0.02 0.10 -0.04 2.70 2.87 1wyqA4 PHE 55 H -0.28 0.37 -0.00 -0.55 8.34 7.87 1wyqA4 PHE 55 HA -0.26 0.02 0.31 -0.75 4.62 3.93 1wyqA4 PHE 55 HB2 -1.40 0.08 0.11 -0.04 3.15 1.90 1wyqA4 PHE 55 HB3 -0.68 0.02 0.01 -0.04 3.06 2.36 1wyqA4 PHE 55 HD2 -0.19 0.02 -0.09 -0.04 7.28 6.98 1wyqA4 PHE 55 HE2 -0.32 -0.04 -0.17 -0.04 7.38 6.81 1wyqA4 PHE 55 HZ -0.41 -0.10 -0.17 -0.04 7.32 6.60 1wyqA4 GLU 56 H -0.01 0.07 -0.29 -0.55 8.60 7.83 1wyqA4 GLU 56 HA -0.06 0.08 0.35 -0.75 4.29 3.90 1wyqA4 GLU 56 HB2 0.06 -0.05 0.03 -0.04 2.09 2.09 1wyqA4 GLU 56 HB3 0.02 0.04 -0.03 -0.04 1.99 1.98 1wyqA4 GLU 56 HG2 0.06 0.02 0.02 -0.04 2.34 2.40 1wyqA4 GLU 56 HG3 0.13 -0.04 0.00 -0.04 2.34 2.39 1wyqA4 SER 57 H -0.03 0.14 -0.36 -0.55 8.46 7.67 1wyqA4 SER 57 HA -0.02 0.04 0.49 -0.75 4.49 4.24 1wyqA4 SER 57 HB2 0.02 -0.07 0.11 -0.04 3.95 3.97 1wyqA4 SER 57 HB3 0.01 0.04 0.15 -0.04 3.93 4.09 1wyqA4 LEU 58 H -0.11 0.32 -0.05 -0.55 8.37 7.98 1wyqA4 LEU 58 HA -0.02 -0.08 0.31 -0.75 4.35 3.81 1wyqA4 LEU 58 HB2 -0.38 0.17 0.01 -0.04 1.64 1.39 1wyqA4 LEU 58 HB3 -0.15 -0.08 0.10 -0.04 1.64 1.46 1wyqA4 LEU 58 HG -0.08 0.14 -0.08 -0.04 1.64 1.58 1wyqA4 LEU 58 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.75 1wyqA4 LEU 58 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.78 1wyqA4 LYS 59 H -0.07 0.08 0.17 -0.55 8.42 8.05 1wyqA4 LYS 59 HA -0.13 0.28 0.80 -0.75 4.32 4.52 1wyqA4 LYS 59 HB2 -0.03 -0.13 0.01 -0.04 1.87 1.68 1wyqA4 LYS 59 HB3 -0.05 -0.16 0.14 -0.04 1.79 1.68 1wyqA4 LYS 59 HG2 -0.06 0.30 -0.10 -0.04 1.46 1.56 1wyqA4 LYS 59 HG3 -0.04 0.03 -0.19 -0.04 1.46 1.22 1wyqA4 LYS 59 HD2 -0.03 -0.10 0.00 -0.04 1.69 1.52 1wyqA4 LYS 59 HD3 -0.04 -0.03 0.03 -0.04 1.68 1.60 1wyqA4 LYS 59 HE2 -0.03 0.07 0.02 -0.04 2.99 3.00 1wyqA4 LYS 59 HE3 -0.03 0.05 -0.01 -0.04 2.99 2.97 1wyqA4 LYS 60 H -0.07 0.16 0.13 -0.55 8.42 8.09 1wyqA4 LYS 60 HA -0.08 0.12 0.49 -0.75 4.32 4.10 1wyqA4 LYS 60 HB2 -0.05 -0.04 0.17 -0.04 1.87 1.91 1wyqA4 LYS 60 HB3 -0.04 0.04 -0.04 -0.04 1.79 1.71 1wyqA4 LYS 60 HG2 -0.05 0.04 0.00 -0.04 1.46 1.41 1wyqA4 LYS 60 HG3 -0.07 -0.00 -0.02 -0.04 1.46 1.32 1wyqA4 LYS 60 HD2 -0.11 -0.12 -0.03 -0.04 1.69 1.39 1wyqA4 LYS 60 HD3 -0.07 0.04 0.02 -0.04 1.68 1.63 1wyqA4 LYS 60 HE2 -0.07 0.01 -0.05 -0.04 2.99 2.84 1wyqA4 LYS 60 HE3 -0.14 -0.03 -0.12 -0.04 2.99 2.65 1wyqA4 CYS 61 H -0.03 0.07 0.04 -0.55 8.50 8.03 1wyqA4 CYS 61 HA -0.00 0.06 0.30 -0.75 4.58 4.18 1wyqA4 CYS 61 HB2 -0.01 -0.05 0.09 -0.04 2.97 2.96 1wyqA4 CYS 61 HB3 0.00 0.02 -0.05 -0.04 2.97 2.90 1wyqA4 ASN 62 H 0.00 -0.01 -0.47 -0.55 8.53 7.51 1wyqA4 ASN 62 HA 0.06 -0.06 0.42 -0.75 4.76 4.43 1wyqA4 ASN 62 HB2 0.05 0.07 0.05 -0.04 2.88 3.01 1wyqA4 ASN 62 HB3 0.18 -0.13 -0.05 -0.04 2.79 2.75 1wyqA4 ASN 62 HD21 0.07 -0.09 0.03 -0.04 7.03 7.00 1wyqA4 ASN 62 HD22 -0.01 0.07 -0.02 -0.04 7.74 7.74 1wyqA4 ALA 63 H 0.09 -0.01 0.29 -0.55 8.40 8.23 1wyqA4 ALA 63 HA 0.04 0.25 0.99 -0.75 4.34 4.88 1wyqA4 ALA 63 HB3 0.07 0.01 0.17 -0.04 1.41 1.63 1wyqA4 HIS 64 H 0.18 0.11 0.27 -0.55 8.41 8.42 1wyqA4 HIS 64 HA 0.07 0.26 0.55 -0.75 4.63 4.76 1wyqA4 HIS 64 HB2 0.06 0.10 0.22 -0.04 3.26 3.61 1wyqA4 HIS 64 HB3 0.08 -0.11 0.21 -0.04 3.20 3.34 1wyqA4 HIS 64 HD2 0.07 -0.00 -0.03 -0.04 6.97 6.96 1wyqA4 HIS 64 HE1 0.06 -0.07 -0.13 -0.04 7.75 7.57 1wyqA4 TYR 65 H 0.20 0.07 -0.05 -0.55 8.29 7.96 1wyqA4 TYR 65 HA -0.17 0.09 0.35 -0.75 4.56 4.08 1wyqA4 TYR 65 HB2 -0.01 0.05 0.07 -0.04 3.06 3.13 1wyqA4 TYR 65 HB3 -0.01 -0.08 0.04 -0.04 2.98 2.88 1wyqA4 TYR 65 HD2 -0.04 -0.03 -0.07 -0.04 7.15 6.98 1wyqA4 TYR 65 HE2 -0.02 0.03 -0.06 -0.04 6.85 6.76 1wyqA4 ASN 66 H 0.02 0.02 -0.52 -0.55 8.53 7.51 1wyqA4 ASN 66 HA -0.38 0.03 0.30 -0.75 4.76 3.95 1wyqA4 ASN 66 HB2 -0.03 0.22 -0.05 -0.04 2.88 2.98 1wyqA4 ASN 66 HB3 -0.08 -0.11 -0.15 -0.04 2.79 2.40 1wyqA4 ASN 66 HD21 -0.07 -0.11 0.02 -0.04 7.03 6.83 1wyqA4 ASN 66 HD22 -0.07 0.01 0.14 -0.04 7.74 7.77 1wyqA4 LEU 67 H -0.08 0.73 -0.13 -0.55 8.37 8.35 1wyqA4 LEU 67 HA -0.31 -0.06 0.43 -0.75 4.35 3.66 1wyqA4 LEU 67 HB2 0.03 0.20 0.37 -0.04 1.64 2.20 1wyqA4 LEU 67 HB3 0.10 -0.16 0.07 -0.04 1.64 1.60 1wyqA4 LEU 67 HG 0.07 0.20 -0.03 -0.04 1.64 1.84 1wyqA4 LEU 67 HD13 0.19 0.02 -0.06 -0.04 0.93 1.03 1wyqA4 LEU 67 HD23 0.18 -0.07 -0.09 -0.04 0.89 0.86 1wyqA4 GLN 68 H -0.14 0.58 0.11 -0.55 8.47 8.47 1wyqA4 GLN 68 HA 0.20 -0.04 0.36 -0.75 4.36 4.13 1wyqA4 GLN 68 HB2 -0.02 -0.01 0.06 -0.04 2.15 2.14 1wyqA4 GLN 68 HB3 -0.13 -0.03 0.15 -0.04 2.02 1.97 1wyqA4 GLN 68 HG2 -0.24 0.17 0.20 -0.04 2.40 2.49 1wyqA4 GLN 68 HG3 -0.13 0.04 -0.11 -0.04 2.39 2.15 1wyqA4 GLN 68 HE21 0.12 0.04 -0.01 -0.04 6.97 7.08 1wyqA4 GLN 68 HE22 0.08 -0.01 -0.02 -0.04 7.69 7.69 1wyqA4 ASN 69 H -0.29 0.48 -0.50 -0.55 8.53 7.68 1wyqA4 ASN 69 HA -0.15 -0.01 0.35 -0.75 4.76 4.20 1wyqA4 ASN 69 HB2 -0.67 0.23 0.12 -0.04 2.88 2.53 1wyqA4 ASN 69 HB3 -0.29 0.08 0.12 -0.04 2.79 2.66 1wyqA4 ASN 69 HD21 -0.10 0.01 -0.15 -0.04 7.03 6.74 1wyqA4 ASN 69 HD22 -0.05 -0.00 -0.07 -0.04 7.74 7.58 1wyqA4 ALA 70 H -0.24 0.57 -0.05 -0.55 8.40 8.14 1wyqA4 ALA 70 HA -0.00 0.00 0.38 -0.75 4.34 3.97 1wyqA4 ALA 70 HB3 -0.13 0.02 -0.01 -0.04 1.41 1.25 1wyqA4 PHE 71 H -0.49 0.54 -0.07 -0.55 8.34 7.78 1wyqA4 PHE 71 HA 0.05 -0.02 0.31 -0.75 4.62 4.21 1wyqA4 PHE 71 HB2 -0.07 0.08 0.10 -0.04 3.15 3.23 1wyqA4 PHE 71 HB3 -0.00 -0.00 -0.02 -0.04 3.06 3.00 1wyqA4 PHE 71 HD2 -0.23 -0.02 -0.16 -0.04 7.28 6.82 1wyqA4 PHE 71 HE2 -1.13 -0.05 -0.20 -0.04 7.38 5.97 1wyqA4 PHE 71 HZ -0.58 -0.00 -0.12 -0.04 7.32 6.58 1wyqA4 ASN 72 H 0.09 0.75 -0.18 -0.55 8.53 8.65 1wyqA4 ASN 72 HA 0.08 0.03 0.43 -0.75 4.76 4.55 1wyqA4 ASN 72 HB2 0.02 0.10 0.18 -0.04 2.88 3.14 1wyqA4 ASN 72 HB3 0.04 -0.03 -0.00 -0.04 2.79 2.75 1wyqA4 ASN 72 HD21 0.05 -0.05 -0.00 -0.04 7.03 6.99 1wyqA4 ASN 72 HD22 0.05 0.01 0.01 -0.04 7.74 7.77 1wyqA4 LEU 73 H 0.03 0.73 0.07 -0.55 8.37 8.65 1wyqA4 LEU 73 HA 0.03 0.01 0.40 -0.75 4.35 4.04 1wyqA4 LEU 73 HB2 0.04 0.13 0.24 -0.04 1.64 2.00 1wyqA4 LEU 73 HB3 0.05 -0.07 -0.01 -0.04 1.64 1.58 1wyqA4 LEU 73 HG 0.01 0.05 0.06 -0.04 1.64 1.73 1wyqA4 LEU 73 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 1wyqA4 LEU 73 HD23 0.04 -0.01 0.01 -0.04 0.89 0.88 1wyqA4 ALA 74 H 0.10 0.81 -0.14 -0.55 8.40 8.61 1wyqA4 ALA 74 HA -0.03 -0.06 0.55 -0.75 4.34 4.05 1wyqA4 ALA 74 HB3 0.14 0.05 0.04 -0.04 1.41 1.59 1wyqA4 GLU 75 H 0.09 0.53 -0.16 -0.55 8.60 8.52 1wyqA4 GLU 75 HA 0.01 0.04 0.57 -0.75 4.29 4.15 1wyqA4 GLU 75 HB2 0.09 -0.04 0.20 -0.04 2.09 2.29 1wyqA4 GLU 75 HB3 0.06 -0.00 0.22 -0.04 1.99 2.23 1wyqA4 GLU 75 HG2 0.01 0.24 0.22 -0.04 2.34 2.77 1wyqA4 GLU 75 HG3 0.02 -0.17 0.10 -0.04 2.34 2.25 1wyqA4 LYS 76 H 0.02 0.23 -0.57 -0.55 8.42 7.55 1wyqA4 LYS 76 HA 0.00 0.16 0.83 -0.75 4.32 4.55 1wyqA4 LYS 76 HB2 0.02 -0.00 -0.01 -0.04 1.87 1.84 1wyqA4 LYS 76 HB3 0.02 -0.04 0.14 -0.04 1.79 1.87 1wyqA4 LYS 76 HG2 0.01 0.01 0.01 -0.04 1.46 1.46 1wyqA4 LYS 76 HG3 0.02 -0.07 -0.03 -0.04 1.46 1.34 1wyqA4 LYS 76 HD2 0.01 0.11 -0.50 -0.04 1.69 1.27 1wyqA4 LYS 76 HD3 0.01 -0.03 -0.11 -0.04 1.68 1.52 1wyqA4 LYS 76 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1wyqA4 LYS 76 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 1wyqA4 GLU 77 H 0.00 0.60 0.23 -0.55 8.60 8.89 1wyqA4 GLU 77 HA 0.00 0.05 0.44 -0.75 4.29 4.02 1wyqA4 GLU 77 HB2 -0.01 0.03 0.26 -0.04 2.09 2.33 1wyqA4 GLU 77 HB3 0.00 -0.01 0.04 -0.04 1.99 1.98 1wyqA4 GLU 77 HG2 0.02 -0.00 0.14 -0.04 2.34 2.45 1wyqA4 GLU 77 HG3 0.03 -0.08 0.07 -0.04 2.34 2.32 1wyqA4 LEU 78 H -0.10 0.06 0.14 -0.55 8.37 7.92 1wyqA4 LEU 78 HA -0.19 0.05 0.40 -0.75 4.35 3.85 1wyqA4 LEU 78 HB2 -0.38 0.11 0.17 -0.04 1.64 1.50 1wyqA4 LEU 78 HB3 -1.20 -0.01 -0.00 -0.04 1.64 0.39 1wyqA4 LEU 78 HG -0.20 -0.06 0.16 -0.04 1.64 1.50 1wyqA4 LEU 78 HD13 -0.50 -0.03 0.02 -0.04 0.93 0.39 1wyqA4 LEU 78 HD23 -0.42 0.01 0.00 -0.04 0.89 0.45 1wyqA4 GLY 79 H -0.10 0.50 -0.16 -0.55 8.43 8.12 1wyqA4 GLY 79 HA2 -0.03 0.20 0.07 -0.51 4.01 3.74 1wyqA4 GLY 79 HA3 -0.03 0.16 0.74 -0.51 4.01 4.38 1wyqA4 LEU 80 H -0.08 0.21 0.06 -0.55 8.37 8.01 1wyqA4 LEU 80 HA -0.07 0.14 0.65 -0.75 4.35 4.32 1wyqA4 LEU 80 HB2 0.01 -0.05 -0.14 -0.04 1.64 1.43 1wyqA4 LEU 80 HB3 -0.08 -0.01 -0.10 -0.04 1.64 1.40 1wyqA4 LEU 80 HG -0.29 0.03 -0.22 -0.04 1.64 1.11 1wyqA4 LEU 80 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 1wyqA4 LEU 80 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.70 1wyqA4 THR 81 H -0.09 0.14 0.11 -0.55 8.28 7.89 1wyqA4 THR 81 HA -0.05 0.12 0.58 -0.75 4.39 4.29 1wyqA4 THR 81 HB -0.10 -0.05 0.14 -0.04 4.32 4.28 1wyqA4 THR 81 HG23 -0.06 0.02 -0.15 -0.04 1.22 1.00 1wyqA4 LYS 82 H -0.03 0.23 0.18 -0.55 8.42 8.24 1wyqA4 LYS 82 HA 0.00 -0.10 0.34 -0.75 4.32 3.81 1wyqA4 LYS 82 HB2 -0.02 0.01 0.18 -0.04 1.87 1.99 1wyqA4 LYS 82 HB3 -0.06 0.09 0.01 -0.04 1.79 1.79 1wyqA4 LYS 82 HG2 0.04 -0.09 0.00 -0.04 1.46 1.37 1wyqA4 LYS 82 HG3 0.07 0.13 0.04 -0.04 1.46 1.66 1wyqA4 LYS 82 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 1wyqA4 LYS 82 HD3 0.10 -0.10 -0.10 -0.04 1.68 1.53 1wyqA4 LYS 82 HE2 0.05 -0.04 -0.05 -0.04 2.99 2.91 1wyqA4 LYS 82 HE3 0.05 0.10 -0.03 -0.04 2.99 3.07 1wyqA4 LEU 83 H -0.16 0.01 0.28 -0.55 8.37 7.96 1wyqA4 LEU 83 HA -0.07 0.16 0.70 -0.75 4.35 4.39 1wyqA4 LEU 83 HB2 0.02 -0.12 0.16 -0.04 1.64 1.66 1wyqA4 LEU 83 HB3 -0.06 -0.02 0.08 -0.04 1.64 1.60 1wyqA4 LEU 83 HG -0.43 0.19 0.16 -0.04 1.64 1.52 1wyqA4 LEU 83 HD13 -0.20 -0.02 -0.02 -0.04 0.93 0.64 1wyqA4 LEU 83 HD23 -0.12 0.02 -0.02 -0.04 0.89 0.73 1wyqA4 LEU 84 H 0.17 -0.04 0.10 -0.55 8.37 8.06 1wyqA4 LEU 84 HA -0.08 0.23 0.80 -0.75 4.35 4.55 1wyqA4 LEU 84 HB2 -0.46 -0.01 0.03 -0.04 1.64 1.16 1wyqA4 LEU 84 HB3 -0.15 -0.14 0.17 -0.04 1.64 1.48 1wyqA4 LEU 84 HG 0.11 -0.05 -0.01 -0.04 1.64 1.65 1wyqA4 LEU 84 HD13 -0.05 -0.04 -0.04 -0.04 0.93 0.76 1wyqA4 LEU 84 HD23 -0.01 0.06 -0.02 -0.04 0.89 0.88 1wyqA4 ASP 85 H -0.13 0.11 0.20 -0.55 8.40 8.03 1wyqA4 ASP 85 HA -0.18 0.35 0.90 -0.75 4.63 4.93 1wyqA4 ASP 85 HB2 -0.02 -0.04 0.11 -0.04 2.71 2.72 1wyqA4 ASP 85 HB3 0.02 -0.11 0.09 -0.04 2.70 2.66 1wyqA4 PRO 86 HA 0.37 0.11 0.40 -0.51 4.44 4.82 1wyqA4 PRO 86 HB2 0.12 0.09 0.18 -0.04 2.28 2.64 1wyqA4 PRO 86 HB3 0.21 -0.03 0.12 -0.04 2.02 2.28 1wyqA4 PRO 86 HG2 0.28 0.06 0.02 -0.04 2.03 2.35 1wyqA4 PRO 86 HG3 0.10 0.08 0.10 -0.04 2.03 2.26 1wyqA4 PRO 86 HD2 0.07 0.13 0.23 -0.04 3.68 4.06 1wyqA4 PRO 86 HD3 0.06 0.22 0.16 -0.04 3.65 4.05 1wyqA4 GLU 87 H 0.12 -0.11 -0.69 -0.55 8.60 7.36 1wyqA4 GLU 87 HA 0.08 0.26 0.93 -0.75 4.29 4.81 1wyqA4 GLU 87 HB2 -0.01 0.08 0.01 -0.04 2.09 2.12 1wyqA4 GLU 87 HB3 0.01 0.01 -0.03 -0.04 1.99 1.94 1wyqA4 GLU 87 HG2 0.07 -0.09 0.01 -0.04 2.34 2.29 1wyqA4 GLU 87 HG3 0.03 0.02 -0.07 -0.04 2.34 2.28 1wyqA4 ASP 88 H 0.05 -0.10 -0.03 -0.55 8.40 7.77 1wyqA4 ASP 88 HA 0.03 0.16 0.42 -0.75 4.63 4.48 1wyqA4 ASP 88 HB2 0.00 -0.15 0.21 -0.04 2.71 2.73 1wyqA4 ASP 88 HB3 0.01 0.03 -0.02 -0.04 2.70 2.69 1wyqA4 VAL 89 H 0.07 0.29 -0.02 -0.55 8.24 8.03 1wyqA4 VAL 89 HA 0.10 -0.04 0.35 -0.75 4.13 3.78 1wyqA4 VAL 89 HB 0.22 0.04 0.02 -0.04 2.12 2.36 1wyqA4 VAL 89 HG13 0.28 0.05 -0.18 -0.04 0.97 1.08 1wyqA4 VAL 89 HG23 0.08 -0.01 0.01 -0.04 0.95 0.99 1wyqA4 ASN 90 H 0.14 -0.01 -0.45 -0.55 8.53 7.67 1wyqA4 ASN 90 HA 0.12 0.12 0.41 -0.75 4.76 4.65 1wyqA4 ASN 90 HB2 0.14 0.08 0.12 -0.04 2.88 3.18 1wyqA4 ASN 90 HB3 0.09 0.03 0.15 -0.04 2.79 3.03 1wyqA4 ASN 90 HD21 0.11 -0.02 0.11 -0.04 7.03 7.19 1wyqA4 ASN 90 HD22 0.06 -0.06 0.05 -0.04 7.74 7.75 1wyqA4 VAL 91 H 0.09 0.28 0.39 -0.55 8.24 8.45 1wyqA4 VAL 91 HA 0.04 0.05 0.51 -0.75 4.13 3.98 1wyqA4 VAL 91 HB 0.05 0.25 -0.34 -0.04 2.12 2.03 1wyqA4 VAL 91 HG13 0.06 0.03 -0.29 -0.04 0.97 0.73 1wyqA4 VAL 91 HG23 0.03 -0.06 0.01 -0.04 0.95 0.89 1wyqA4 ASP 92 H 0.03 0.16 0.10 -0.55 8.40 8.14 1wyqA4 ASP 92 HA 0.03 0.04 0.38 -0.75 4.63 4.33 1wyqA4 ASP 92 HB2 0.02 -0.03 0.16 -0.04 2.71 2.82 1wyqA4 ASP 92 HB3 0.02 0.03 -0.00 -0.04 2.70 2.71 1wyqA4 GLN 93 H 0.04 0.07 -0.23 -0.55 8.47 7.80 1wyqA4 GLN 93 HA 0.05 0.15 0.83 -0.75 4.36 4.64 1wyqA4 GLN 93 HB2 0.03 -0.03 0.14 -0.04 2.15 2.25 1wyqA4 GLN 93 HB3 0.04 0.02 0.10 -0.04 2.02 2.13 1wyqA4 GLN 93 HG2 0.03 0.05 -0.04 -0.04 2.40 2.40 1wyqA4 GLN 93 HG3 0.02 -0.08 -0.37 -0.04 2.39 1.92 1wyqA4 GLN 93 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1wyqA4 GLN 93 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1wyqA4 PRO 94 HA 0.05 0.15 0.37 -0.51 4.44 4.50 1wyqA4 PRO 94 HB2 0.09 -0.16 0.06 -0.04 2.28 2.23 1wyqA4 PRO 94 HB3 0.09 0.34 0.17 -0.04 2.02 2.58 1wyqA4 PRO 94 HG2 0.13 -0.18 0.05 -0.04 2.03 1.98 1wyqA4 PRO 94 HG3 0.14 0.16 0.08 -0.04 2.03 2.38 1wyqA4 PRO 94 HD2 0.09 -0.05 0.00 -0.04 3.68 3.68 1wyqA4 PRO 94 HD3 0.08 0.53 -0.20 -0.04 3.65 4.02 1wyqA4 ASP 95 H 0.05 0.21 0.06 -0.55 8.40 8.17 1wyqA4 ASP 95 HA 0.04 0.24 0.89 -0.75 4.63 5.05 1wyqA4 ASP 95 HB2 0.02 0.06 0.21 -0.04 2.71 2.95 1wyqA4 ASP 95 HB3 0.01 -0.18 0.17 -0.04 2.70 2.67 1wyqA4 GLU 96 H 0.07 0.38 -0.01 -0.55 8.60 8.49 1wyqA4 GLU 96 HA 0.09 0.38 0.40 -0.75 4.29 4.41 1wyqA4 GLU 96 HB2 0.21 -0.05 0.02 -0.04 2.09 2.22 1wyqA4 GLU 96 HB3 0.16 -0.00 -0.12 -0.04 1.99 1.99 1wyqA4 GLU 96 HG2 0.08 0.08 0.06 -0.04 2.34 2.51 1wyqA4 GLU 96 HG3 0.06 -0.03 -0.07 -0.04 2.34 2.26 1wyqA4 LYS 97 H 0.02 0.07 -0.57 -0.55 8.42 7.38 1wyqA4 LYS 97 HA -0.05 0.08 0.48 -0.75 4.32 4.08 1wyqA4 LYS 97 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.86 1wyqA4 LYS 97 HB3 -0.02 0.07 -0.01 -0.04 1.79 1.80 1wyqA4 LYS 97 HG2 0.01 -0.08 -0.00 -0.04 1.46 1.35 1wyqA4 LYS 97 HG3 0.00 0.07 0.01 -0.04 1.46 1.50 1wyqA4 LYS 97 HD2 -0.01 0.06 0.00 -0.04 1.69 1.70 1wyqA4 LYS 97 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 1wyqA4 LYS 97 HE2 0.02 -0.06 -0.06 -0.04 2.99 2.85 1wyqA4 LYS 97 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1wyqA4 SER 98 H -0.01 0.31 -0.02 -0.55 8.46 8.19 1wyqA4 SER 98 HA -0.02 0.11 0.48 -0.75 4.49 4.31 1wyqA4 SER 98 HB2 0.00 0.03 0.17 -0.04 3.95 4.11 1wyqA4 SER 98 HB3 -0.01 -0.00 0.08 -0.04 3.93 3.95 1wyqA4 ILE 99 H -0.06 0.25 -0.52 -0.55 8.25 7.38 1wyqA4 ILE 99 HA -0.07 0.12 0.74 -0.75 4.18 4.21 1wyqA4 ILE 99 HB -0.14 0.11 0.15 -0.04 1.89 1.96 1wyqA4 ILE 99 HG12 0.02 -0.01 -0.09 -0.04 1.49 1.37 1wyqA4 ILE 99 HG13 0.00 -0.01 -0.20 -0.04 1.21 0.96 1wyqA4 ILE 99 HG23 -0.63 -0.03 -0.15 -0.04 0.93 0.08 1wyqA4 ILE 99 HD13 0.11 0.06 -0.10 -0.04 0.88 0.92 1wyqA4 ILE 100 H -0.22 0.74 0.17 -0.55 8.25 8.39 1wyqA4 ILE 100 HA -0.56 -0.02 0.34 -0.75 4.18 3.18 1wyqA4 ILE 100 HB -0.22 0.05 0.19 -0.04 1.89 1.87 1wyqA4 ILE 100 HG12 -1.31 -0.06 0.05 -0.04 1.49 0.13 1wyqA4 ILE 100 HG13 -0.48 0.10 0.21 -0.04 1.21 1.00 1wyqA4 ILE 100 HG23 -0.31 -0.00 -0.14 -0.04 0.93 0.44 1wyqA4 ILE 100 HD13 -0.10 -0.03 -0.16 -0.04 0.88 0.55 1wyqA4 THR 101 H -0.11 0.30 -0.35 -0.55 8.28 7.56 1wyqA4 THR 101 HA -0.07 0.05 0.34 -0.75 4.39 3.96 1wyqA4 THR 101 HB -0.04 0.02 -0.01 -0.04 4.32 4.25 1wyqA4 THR 101 HG23 -0.06 0.01 -0.05 -0.04 1.22 1.08 1wyqA4 TYR 102 H 0.03 0.19 -0.30 -0.55 8.29 7.66 1wyqA4 TYR 102 HA -0.05 0.06 0.41 -0.75 4.56 4.22 1wyqA4 TYR 102 HB2 -0.11 0.07 0.20 -0.04 3.06 3.18 1wyqA4 TYR 102 HB3 -0.09 -0.01 0.22 -0.04 2.98 3.05 1wyqA4 TYR 102 HD2 -0.14 0.00 -0.23 -0.04 7.15 6.74 1wyqA4 TYR 102 HE2 -0.17 -0.02 -0.00 -0.04 6.85 6.62 1wyqA4 VAL 103 H -0.01 0.47 0.00 -0.55 8.24 8.15 1wyqA4 VAL 103 HA 0.04 -0.01 0.34 -0.75 4.13 3.74 1wyqA4 VAL 103 HB -0.75 -0.05 0.03 -0.04 2.12 1.30 1wyqA4 VAL 103 HG13 -0.30 0.06 -0.04 -0.04 0.97 0.65 1wyqA4 VAL 103 HG23 0.31 -0.02 -0.07 -0.04 0.95 1.12 1wyqA4 ALA 104 H -0.01 0.54 -0.50 -0.55 8.40 7.89 1wyqA4 ALA 104 HA 0.10 -0.06 0.34 -0.75 4.34 3.97 1wyqA4 ALA 104 HB3 0.05 0.05 0.11 -0.04 1.41 1.58 1wyqA4 THR 105 H 0.12 0.63 -0.30 -0.55 8.28 8.18 1wyqA4 THR 105 HA 0.15 0.01 0.45 -0.75 4.39 4.24 1wyqA4 THR 105 HB 0.08 -0.04 0.04 -0.04 4.32 4.35 1wyqA4 THR 105 HG23 -0.09 -0.01 0.11 -0.04 1.22 1.19 1wyqA4 TYR 106 H 0.53 0.33 -0.10 -0.55 8.29 8.50 1wyqA4 TYR 106 HA 0.34 0.00 0.34 -0.75 4.56 4.49 1wyqA4 TYR 106 HB2 0.52 0.22 0.18 -0.04 3.06 3.94 1wyqA4 TYR 106 HB3 0.76 -0.01 -0.03 -0.04 2.98 3.66 1wyqA4 TYR 106 HD2 0.42 -0.02 -0.02 -0.04 7.15 7.48 1wyqA4 TYR 106 HE2 0.38 0.01 -0.02 -0.04 6.85 7.17 1wyqA4 TYR 107 H 0.27 0.30 -0.38 -0.55 8.29 7.92 1wyqA4 TYR 107 HA -0.97 0.07 0.46 -0.75 4.56 3.36 1wyqA4 TYR 107 HB2 -1.17 -0.08 0.04 -0.04 3.06 1.80 1wyqA4 TYR 107 HB3 -0.32 0.14 0.16 -0.04 2.98 2.92 1wyqA4 TYR 107 HD2 -1.40 0.00 -0.03 -0.04 7.15 5.68 1wyqA4 TYR 107 HE2 -0.47 0.00 -0.06 -0.04 6.85 6.28 1wyqA4 HIS 108 H 0.18 0.51 0.07 -0.55 8.41 8.63 1wyqA4 HIS 108 HA -0.35 0.05 0.39 -0.75 4.63 3.96 1wyqA4 HIS 108 HB2 0.03 0.00 0.22 -0.04 3.26 3.47 1wyqA4 HIS 108 HB3 -0.04 0.02 0.00 -0.04 3.20 3.14 1wyqA4 HIS 108 HD2 0.12 0.19 0.01 -0.04 6.97 7.25 1wyqA4 HIS 108 HE1 0.05 0.01 -0.00 -0.04 7.75 7.76 1wyqA4 TYR 109 H 0.22 0.62 0.03 -0.55 8.29 8.61 1wyqA4 TYR 109 HA -0.07 0.01 0.32 -0.75 4.56 4.07 1wyqA4 TYR 109 HB2 -0.06 -0.05 0.05 -0.04 3.06 2.96 1wyqA4 TYR 109 HB3 -0.07 0.02 0.09 -0.04 2.98 2.99 1wyqA4 TYR 109 HD2 -0.51 -0.01 -0.09 -0.04 7.15 6.49 1wyqA4 TYR 109 HE2 -0.56 0.08 -0.04 -0.04 6.85 6.29 1wyqA4 PHE 110 H 0.33 0.30 -0.16 -0.55 8.34 8.26 1wyqA4 PHE 110 HA -0.09 -0.03 0.35 -0.75 4.62 4.10 1wyqA4 PHE 110 HB2 0.12 0.26 0.20 -0.04 3.15 3.69 1wyqA4 PHE 110 HB3 0.02 -0.01 -0.04 -0.04 3.06 3.00 1wyqA4 PHE 110 HD2 0.07 0.15 0.09 -0.04 7.28 7.54 1wyqA4 PHE 110 HE2 0.01 -0.06 -0.01 -0.04 7.38 7.28 1wyqA4 PHE 110 HZ 0.12 -0.07 0.01 -0.04 7.32 7.34 1wyqA4 SER 111 H -0.14 0.46 -0.35 -0.55 8.46 7.88 1wyqA4 SER 111 HA -0.14 -0.06 0.33 -0.75 4.49 3.86 1wyqA4 SER 111 HB2 -0.92 0.01 0.10 -0.04 3.95 3.09 1wyqA4 SER 111 HB3 -0.45 0.07 0.22 -0.04 3.93 3.72 1wyqA4 LYS 112 H -0.17 0.69 -0.05 -0.55 8.42 8.34 1wyqA4 LYS 112 HA -0.10 -0.07 0.34 -0.75 4.32 3.73 1wyqA4 LYS 112 HB2 -0.26 0.20 0.15 -0.04 1.87 1.92 1wyqA4 LYS 112 HB3 -0.14 -0.13 0.02 -0.04 1.79 1.49 1wyqA4 LYS 112 HG2 -0.09 0.19 0.05 -0.04 1.46 1.57 1wyqA4 LYS 112 HG3 -0.11 -0.12 -0.01 -0.04 1.46 1.18 1wyqA4 LYS 112 HD2 -0.04 -0.09 -0.01 -0.04 1.69 1.51 1wyqA4 LYS 112 HD3 -0.07 -0.03 0.02 -0.04 1.68 1.56 1wyqA4 LYS 112 HE2 -0.06 0.06 0.03 -0.04 2.99 2.98 1wyqA4 LYS 112 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.91 1wyqA4 MET 113 H -0.17 0.25 -0.44 -0.55 8.47 7.55 1wyqA4 MET 113 HA -0.10 -0.13 0.31 -0.75 4.52 3.84 1wyqA4 MET 113 HB2 -0.01 0.32 0.06 -0.04 2.15 2.47 1wyqA4 MET 113 HB3 -0.03 -0.17 0.11 -0.04 2.03 1.90 1wyqA4 MET 113 HG2 -0.20 -0.09 0.06 -0.04 2.63 2.35 1wyqA4 MET 113 HG3 -0.24 0.12 0.10 -0.04 2.56 2.50 1wyqA4 MET 113 HE3 -0.08 -0.02 0.01 -0.04 2.10 1.97 1wyqA4 LYS 114 H -0.03 -0.02 0.15 -0.55 8.42 7.96 1wyqA4 LYS 114 HA -0.02 -0.03 0.39 -0.75 4.32 3.90 1wyqA4 LYS 114 HB2 -0.01 -0.04 0.20 -0.04 1.87 1.97 1wyqA4 LYS 114 HB3 -0.00 -0.00 0.18 -0.04 1.79 1.93 1wyqA4 LYS 114 HG2 -0.00 -0.01 -0.07 -0.04 1.46 1.34 1wyqA4 LYS 114 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.46 1wyqA4 LYS 114 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 1wyqA4 LYS 114 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 1wyqA4 LYS 114 HE2 -0.01 0.02 0.06 -0.04 2.99 3.02 1wyqA4 LYS 114 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.95 1wyqA4 ALA 115 H -0.02 0.13 0.18 -0.55 8.40 8.14 1wyqA4 ALA 115 HA 0.00 -0.07 0.72 -0.75 4.34 4.23 1wyqA4 ALA 115 HB3 -0.02 0.04 -0.01 -0.04 1.41 1.38 1wyqA4 LEU 116 H 0.00 0.06 0.11 -0.55 8.37 7.99 1wyqA4 LEU 116 HA -0.00 0.13 0.58 -0.75 4.35 4.31 1wyqA4 LEU 116 HB2 0.00 -0.01 0.08 -0.04 1.64 1.67 1wyqA4 LEU 116 HB3 0.00 -0.02 0.09 -0.04 1.64 1.67 1wyqA4 LEU 116 HG 0.01 -0.01 0.10 -0.04 1.64 1.70 1wyqA4 LEU 116 HD13 0.01 0.00 -0.18 -0.04 0.93 0.73 1wyqA4 LEU 116 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 1wyqA4 ALA 117 H 0.00 0.23 0.22 -0.55 8.40 8.30 1wyqA4 ALA 117 HA 0.01 -0.03 0.38 -0.75 4.34 3.95 1wyqA4 ALA 117 HB3 0.01 0.07 -0.11 -0.04 1.41 1.34 1wyqA4 VAL 118 H 0.01 0.10 0.17 -0.55 8.24 7.97 1wyqA4 VAL 118 HA 0.01 -0.05 0.56 -0.75 4.13 3.90 1wyqA4 VAL 118 HB 0.01 -0.09 0.16 -0.04 2.12 2.17 1wyqA4 VAL 118 HG13 0.01 -0.00 0.13 -0.04 0.97 1.06 1wyqA4 VAL 118 HG23 0.01 0.03 0.02 -0.04 0.95 0.97 1wyqA4 GLU 119 H 0.00 0.00 0.26 -0.55 8.60 8.32 1wyqA4 GLU 119 HA 0.00 0.24 0.53 -0.75 4.29 4.30 1wyqA4 GLU 119 HB2 -0.00 -0.02 0.16 -0.04 2.09 2.18 1wyqA4 GLU 119 HB3 -0.00 0.06 0.16 -0.04 1.99 2.17 1wyqA4 GLU 119 HG2 0.00 -0.02 0.12 -0.04 2.34 2.40 1wyqA4 GLU 119 HG3 0.00 -0.03 -0.12 -0.04 2.34 2.15 1wyqA4 GLY 120 H 0.00 0.27 0.16 -0.55 8.43 8.31 1wyqA4 GLY 120 HA2 0.00 0.00 0.31 -0.51 4.01 3.81 1wyqA4 GLY 120 HA3 0.00 0.07 0.39 -0.51 4.01 3.97 1wyqA4 LYS 121 H 0.00 0.09 0.09 -0.55 8.42 8.05 1wyqA4 LYS 121 HA 0.00 0.05 0.47 -0.75 4.32 4.09 1wyqA4 LYS 121 HB2 0.00 -0.06 0.09 -0.04 1.87 1.86 1wyqA4 LYS 121 HB3 0.00 0.00 0.11 -0.04 1.79 1.86 1wyqA4 LYS 121 HG2 0.00 0.00 0.01 -0.04 1.46 1.43 1wyqA4 LYS 121 HG3 0.00 0.05 -0.38 -0.04 1.46 1.10 1wyqA4 LYS 121 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 1wyqA4 LYS 121 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.59 1wyqA4 LYS 121 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 1wyqA4 LYS 121 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1wyqA4 SER 122 H -0.00 0.05 0.17 -0.55 8.46 8.12 1wyqA4 SER 122 HA -0.00 0.15 0.45 -0.75 4.49 4.33 1wyqA4 SER 122 HB2 -0.00 -0.05 0.16 -0.04 3.95 4.01 1wyqA4 SER 122 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.97 1wyqA4 GLY 123 H -0.00 -0.10 -0.07 -0.55 8.43 7.71 1wyqA4 GLY 123 HA2 0.00 -0.06 0.31 -0.51 4.01 3.75 1wyqA4 GLY 123 HA3 0.00 0.26 0.72 -0.51 4.01 4.49 1wyqA4 PRO 124 HA -0.00 0.06 0.41 -0.51 4.44 4.40 1wyqA4 PRO 124 HB2 -0.00 0.05 0.10 -0.04 2.28 2.39 1wyqA4 PRO 124 HB3 -0.00 0.00 0.13 -0.04 2.02 2.10 1wyqA4 PRO 124 HG2 -0.00 0.05 -0.04 -0.04 2.03 2.00 1wyqA4 PRO 124 HG3 -0.00 0.02 0.05 -0.04 2.03 2.05 1wyqA4 PRO 124 HD2 0.00 0.13 0.17 -0.04 3.68 3.94 1wyqA4 PRO 124 HD3 0.00 0.06 0.15 -0.04 3.65 3.82 1wyqA4 SER 125 H -0.01 0.18 0.20 -0.55 8.46 8.29 1wyqA4 SER 125 HA -0.01 0.17 0.68 -0.75 4.49 4.57 1wyqA4 SER 125 HB2 -0.01 -0.05 -0.04 -0.04 3.95 3.81 1wyqA4 SER 125 HB3 -0.02 0.01 0.10 -0.04 3.93 3.98 1wyqA4 SER 126 H -0.02 0.25 0.18 -0.55 8.46 8.33 1wyqA4 SER 126 HA -0.01 0.19 0.83 -0.75 4.49 4.75 1wyqA4 SER 126 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.92 1wyqA4 SER 126 HB3 -0.01 0.06 -0.12 -0.04 3.93 3.81 1wyqA4 GLY 127 H -0.01 0.15 0.06 -0.55 8.43 8.07 1wyqA4 GLY 127 HA2 -0.02 0.05 0.20 -0.51 4.01 3.73 1wyqA4 GLY 127 HA3 -0.02 0.07 0.16 -0.51 4.01 3.71