============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 5 1.000 21.978 46.329 -40.534 -99.200 -91.000 TYR 29 0.840 8.632 32.152 -24.414 -99.200 -91.000 TRP 79 1.040 22.888 43.237 -35.967 -99.200 -91.000 TRP6 79 1.020 20.775 43.162 -37.020 -99.200 -91.000 PHE 86 1.000 30.648 47.966 -38.214 -99.200 -91.000 TYR 88 0.840 27.286 49.303 -29.295 -99.200 -91.000 PHE 89 1.000 18.778 49.888 -32.769 -99.200 -91.000 TRP 120 1.040 8.197 43.310 -42.196 -99.200 -91.000 TRP6 120 1.020 6.421 42.154 -43.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jywR1 GLN 7 HA -0.06 -0.10 0.20 -0.75 4.36 3.64 3jywR1 GLN 7 HB2 -0.16 -0.01 0.03 -0.04 2.15 1.96 3jywR1 GLN 7 HB3 -0.16 0.00 -0.06 -0.04 2.02 1.76 3jywR1 GLN 7 HG2 -0.08 0.14 -0.12 -0.04 2.40 2.31 3jywR1 GLN 7 HG3 -0.09 -0.08 0.04 -0.04 2.39 2.21 3jywR1 GLN 7 HE21 -0.30 0.22 0.08 -0.04 6.97 6.92 3jywR1 GLN 7 HE22 -0.29 -0.08 0.01 -0.04 7.69 7.29 3jywR1 GLY 8 H -0.04 0.07 0.08 -0.55 8.43 8.00 3jywR1 GLY 8 HA2 -0.01 -0.00 0.48 -0.51 4.01 3.97 3jywR1 GLY 8 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.79 3jywR1 THR 9 H 0.03 0.08 0.20 -0.55 8.28 8.03 3jywR1 THR 9 HA 0.09 0.23 0.51 -0.75 4.39 4.46 3jywR1 THR 9 HB 0.25 -0.02 0.04 -0.04 4.32 4.54 3jywR1 THR 9 HG23 0.06 0.05 -0.00 -0.04 1.22 1.29 3jywR1 LYS 10 H 0.05 0.00 -0.05 -0.55 8.42 7.86 3jywR1 LYS 10 HA 0.02 0.02 0.26 -0.75 4.32 3.87 3jywR1 LYS 10 HB2 -0.00 0.13 0.12 -0.04 1.87 2.08 3jywR1 LYS 10 HB3 -0.01 -0.04 0.18 -0.04 1.79 1.88 3jywR1 LYS 10 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 3jywR1 LYS 10 HG3 0.00 -0.07 -0.16 -0.04 1.46 1.19 3jywR1 LYS 10 HD2 0.02 0.04 -0.63 -0.04 1.69 1.08 3jywR1 LYS 10 HD3 -0.01 -0.03 -0.15 -0.04 1.68 1.45 3jywR1 LYS 10 HE2 -0.02 -0.06 -0.07 -0.04 2.99 2.80 3jywR1 LYS 10 HE3 -0.02 -0.07 -0.09 -0.04 2.99 2.77 3jywR1 PHE 11 H 0.16 -0.07 -0.27 -0.55 8.34 7.61 3jywR1 PHE 11 HA 0.02 0.11 0.47 -0.75 4.62 4.46 3jywR1 PHE 11 HB2 0.10 0.19 -0.30 -0.04 3.15 3.09 3jywR1 PHE 11 HB3 0.05 -0.01 -0.16 -0.04 3.06 2.89 3jywR1 PHE 11 HD2 0.21 0.16 -0.11 -0.04 7.28 7.50 3jywR1 PHE 11 HE2 0.17 -0.03 -0.17 -0.04 7.38 7.31 3jywR1 PHE 11 HZ 0.08 0.04 0.03 -0.04 7.32 7.43 3jywR1 ARG 12 H -0.01 0.29 0.04 -0.55 8.46 8.23 3jywR1 ARG 12 HA -0.15 0.14 0.55 -0.75 4.34 4.13 3jywR1 ARG 12 HB2 -0.02 0.14 0.12 -0.04 1.90 2.10 3jywR1 ARG 12 HB3 -0.10 -0.21 0.18 -0.04 1.80 1.63 3jywR1 ARG 12 HG2 -0.37 -0.02 -0.30 -0.04 1.67 0.94 3jywR1 ARG 12 HG3 -0.18 0.08 -0.02 -0.04 1.67 1.51 3jywR1 ARG 12 HD2 -0.05 0.04 -0.01 -0.04 3.22 3.16 3jywR1 ARG 12 HD3 0.01 0.04 0.04 -0.04 3.22 3.26 3jywR1 ILE 13 H -0.38 0.23 0.03 -0.55 8.25 7.58 3jywR1 ILE 13 HA -1.89 0.11 0.91 -0.75 4.18 2.55 3jywR1 ILE 13 HB -0.39 0.09 0.01 -0.04 1.89 1.55 3jywR1 ILE 13 HG12 -0.20 -0.10 0.03 -0.04 1.49 1.18 3jywR1 ILE 13 HG13 -0.22 0.03 0.07 -0.04 1.21 1.04 3jywR1 ILE 13 HG23 -0.38 -0.02 -0.05 -0.04 0.93 0.44 3jywR1 ILE 13 HD13 -0.08 0.02 -0.03 -0.04 0.88 0.75 3jywR1 SER 14 H -1.24 0.14 0.10 -0.55 8.46 6.91 3jywR1 SER 14 HA -0.31 0.12 0.62 -0.75 4.49 4.17 3jywR1 SER 14 HB2 -0.06 0.03 -0.04 -0.04 3.95 3.84 3jywR1 SER 14 HB3 -0.09 -0.01 0.06 -0.04 3.93 3.85 3jywR1 LEU 15 H -0.08 0.06 0.12 -0.55 8.37 7.92 3jywR1 LEU 15 HA -0.03 0.19 0.49 -0.75 4.35 4.24 3jywR1 LEU 15 HB2 -0.02 0.01 0.05 -0.04 1.64 1.64 3jywR1 LEU 15 HB3 -0.02 -0.11 0.17 -0.04 1.64 1.64 3jywR1 LEU 15 HG -0.06 -0.02 0.05 -0.04 1.64 1.57 3jywR1 LEU 15 HD13 -0.03 0.01 0.03 -0.04 0.93 0.89 3jywR1 LEU 15 HD23 -0.05 0.03 -0.05 -0.04 0.89 0.78 3jywR1 GLY 16 H 0.01 0.08 0.12 -0.55 8.43 8.09 3jywR1 GLY 16 HA2 0.02 0.00 0.31 -0.51 4.01 3.83 3jywR1 GLY 16 HA3 0.04 0.11 0.53 -0.51 4.01 4.17 3jywR1 LEU 17 H 0.02 0.04 -0.09 -0.55 8.37 7.79 3jywR1 LEU 17 HA 0.02 0.11 0.30 -0.75 4.35 4.02 3jywR1 LEU 17 HB2 0.05 0.12 -0.01 -0.04 1.64 1.76 3jywR1 LEU 17 HB3 0.03 -0.01 0.11 -0.04 1.64 1.72 3jywR1 LEU 17 HG 0.10 0.17 -0.16 -0.04 1.64 1.70 3jywR1 LEU 17 HD13 0.12 -0.00 -0.23 -0.04 0.93 0.78 3jywR1 LEU 17 HD23 0.04 -0.03 0.07 -0.04 0.89 0.94 3jywR1 PRO 18 HA -0.02 0.23 0.17 -0.51 4.44 4.31 3jywR1 PRO 18 HB2 -0.02 0.06 0.10 -0.04 2.28 2.37 3jywR1 PRO 18 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 3jywR1 PRO 18 HG2 -0.03 0.14 -0.08 -0.04 2.03 2.03 3jywR1 PRO 18 HG3 -0.01 0.01 0.02 -0.04 2.03 2.01 3jywR1 PRO 18 HD2 -0.00 0.10 -0.03 -0.04 3.68 3.70 3jywR1 PRO 18 HD3 0.00 0.00 -0.03 -0.04 3.65 3.59 3jywR1 VAL 19 H -0.04 0.00 0.10 -0.55 8.24 7.75 3jywR1 VAL 19 HA -0.15 0.21 0.46 -0.75 4.13 3.90 3jywR1 VAL 19 HB -0.03 -0.08 0.11 -0.04 2.12 2.08 3jywR1 VAL 19 HG13 -0.04 0.04 0.09 -0.04 0.97 1.02 3jywR1 VAL 19 HG23 -0.02 0.06 0.05 -0.04 0.95 1.00 3jywR1 GLY 20 H -0.63 0.41 0.25 -0.55 8.43 7.91 3jywR1 GLY 20 HA2 -0.41 0.00 0.33 -0.51 4.01 3.42 3jywR1 GLY 20 HA3 -0.16 0.10 0.86 -0.51 4.01 4.30 3jywR1 ALA 21 H -0.10 0.12 0.01 -0.55 8.40 7.88 3jywR1 ALA 21 HA -0.06 -0.04 0.34 -0.75 4.34 3.83 3jywR1 ALA 21 HB3 -0.10 0.05 -0.11 -0.04 1.41 1.21 3jywR1 ILE 22 H -0.00 0.14 0.10 -0.55 8.25 7.93 3jywR1 ILE 22 HA 0.04 0.13 0.48 -0.75 4.18 4.07 3jywR1 ILE 22 HB 0.03 -0.02 0.08 -0.04 1.89 1.94 3jywR1 ILE 22 HG12 0.02 0.03 0.07 -0.04 1.49 1.56 3jywR1 ILE 22 HG13 0.03 -0.00 0.11 -0.04 1.21 1.30 3jywR1 ILE 22 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.83 3jywR1 ILE 22 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 3jywR1 MET 23 H -0.00 -0.07 -0.60 -0.55 8.47 7.25 3jywR1 MET 23 HA -0.00 0.01 0.15 -0.75 4.52 3.92 3jywR1 MET 23 HB2 -0.01 -0.02 -0.32 -0.04 2.15 1.75 3jywR1 MET 23 HB3 -0.01 -0.06 -0.05 -0.04 2.03 1.88 3jywR1 MET 23 HG2 -0.01 0.02 -0.16 -0.04 2.63 2.44 3jywR1 MET 23 HG3 -0.01 0.08 -0.14 -0.04 2.56 2.45 3jywR1 MET 23 HE3 -0.02 0.01 -0.10 -0.04 2.10 1.95 3jywR1 ASN 24 H -0.01 0.42 0.21 -0.55 8.53 8.60 3jywR1 ASN 24 HA -0.00 0.20 0.42 -0.75 4.76 4.62 3jywR1 ASN 24 HB2 -0.01 -0.05 0.16 -0.04 2.88 2.94 3jywR1 ASN 24 HB3 -0.02 0.01 0.07 -0.04 2.79 2.81 3jywR1 ASN 24 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 3jywR1 ASN 24 HD22 -0.02 -0.06 -0.03 -0.04 7.74 7.59 3jywR1 CYS 25 H -0.01 0.19 0.15 -0.55 8.50 8.28 3jywR1 CYS 25 HA -0.02 0.14 0.86 -0.75 4.58 4.81 3jywR1 CYS 25 HB2 -0.01 0.03 0.09 -0.04 2.97 3.04 3jywR1 CYS 25 HB3 -0.01 0.10 0.21 -0.04 2.97 3.23 3jywR1 ALA 26 H -0.03 0.55 0.25 -0.55 8.40 8.62 3jywR1 ALA 26 HA -0.04 0.12 0.31 -0.75 4.34 3.97 3jywR1 ALA 26 HB3 -0.06 -0.04 -0.28 -0.04 1.41 0.99 3jywR1 ASP 27 H -0.03 -0.04 0.11 -0.55 8.40 7.88 3jywR1 ASP 27 HA -0.03 0.26 0.92 -0.75 4.63 5.02 3jywR1 ASP 27 HB2 -0.03 0.03 0.12 -0.04 2.71 2.79 3jywR1 ASP 27 HB3 -0.04 0.03 0.03 -0.04 2.70 2.68 3jywR1 ASN 28 H -0.02 0.20 0.17 -0.55 8.53 8.33 3jywR1 ASN 28 HA -0.02 0.24 0.69 -0.75 4.76 4.92 3jywR1 ASN 28 HB2 -0.01 0.04 0.17 -0.04 2.88 3.04 3jywR1 ASN 28 HB3 -0.01 0.06 0.01 -0.04 2.79 2.80 3jywR1 ASN 28 HD21 -0.01 -0.06 0.01 -0.04 7.03 6.93 3jywR1 ASN 28 HD22 -0.01 0.07 -0.06 -0.04 7.74 7.69 3jywR1 SER 29 H -0.02 -0.01 -0.45 -0.55 8.46 7.43 3jywR1 SER 29 HA -0.01 0.19 0.72 -0.75 4.49 4.63 3jywR1 SER 29 HB2 -0.01 0.14 -0.00 -0.04 3.95 4.03 3jywR1 SER 29 HB3 -0.02 -0.03 0.02 -0.04 3.93 3.86 3jywR1 GLY 30 H -0.01 -0.05 0.03 -0.55 8.43 7.84 3jywR1 GLY 30 HA2 -0.01 0.05 0.26 -0.51 4.01 3.81 3jywR1 GLY 30 HA3 -0.01 0.17 0.34 -0.51 4.01 4.00 3jywR1 ALA 31 H -0.01 -0.03 0.07 -0.55 8.40 7.89 3jywR1 ALA 31 HA -0.00 0.09 0.66 -0.75 4.34 4.32 3jywR1 ALA 31 HB3 0.00 0.04 -0.01 -0.04 1.41 1.39 3jywR1 ARG 32 H 0.01 0.34 0.03 -0.55 8.46 8.28 3jywR1 ARG 32 HA 0.00 0.13 0.60 -0.75 4.34 4.31 3jywR1 ARG 32 HB2 0.01 0.04 0.05 -0.04 1.90 1.95 3jywR1 ARG 32 HB3 0.01 -0.01 0.13 -0.04 1.80 1.88 3jywR1 ARG 32 HG2 0.00 0.01 0.07 -0.04 1.67 1.71 3jywR1 ARG 32 HG3 0.00 0.06 -0.15 -0.04 1.67 1.54 3jywR1 ARG 32 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 3jywR1 ARG 32 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 3jywR1 ASN 33 H 0.02 0.08 0.15 -0.55 8.53 8.22 3jywR1 ASN 33 HA 0.03 0.29 0.48 -0.75 4.76 4.81 3jywR1 ASN 33 HB2 0.03 -0.01 0.17 -0.04 2.88 3.03 3jywR1 ASN 33 HB3 0.03 -0.20 0.29 -0.04 2.79 2.88 3jywR1 ASN 33 HD21 0.08 -0.02 -0.03 -0.04 7.03 7.01 3jywR1 ASN 33 HD22 0.04 -0.01 0.04 -0.04 7.74 7.76 3jywR1 LEU 34 H 0.04 0.31 0.04 -0.55 8.37 8.21 3jywR1 LEU 34 HA 0.05 0.07 0.78 -0.75 4.35 4.49 3jywR1 LEU 34 HB2 0.02 -0.02 0.13 -0.04 1.64 1.73 3jywR1 LEU 34 HB3 0.04 0.01 0.25 -0.04 1.64 1.90 3jywR1 LEU 34 HG 0.01 0.31 -0.10 -0.04 1.64 1.81 3jywR1 LEU 34 HD13 -0.01 -0.05 0.00 -0.04 0.93 0.83 3jywR1 LEU 34 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74 3jywR1 TYR 35 H 0.09 0.47 0.31 -0.55 8.29 8.60 3jywR1 TYR 35 HA 0.00 0.35 0.36 -0.75 4.56 4.52 3jywR1 TYR 35 HB2 -0.00 -0.04 -0.30 -0.04 3.06 2.68 3jywR1 TYR 35 HB3 -0.00 -0.27 -0.25 -0.04 2.98 2.42 3jywR1 TYR 35 HD2 0.00 -0.04 -0.10 -0.04 7.15 6.97 3jywR1 TYR 35 HE2 0.00 -0.05 -0.00 -0.04 6.85 6.76 3jywR1 ILE 36 H -0.71 0.51 0.28 -0.55 8.25 7.79 3jywR1 ILE 36 HA -0.02 0.23 0.72 -0.75 4.18 4.35 3jywR1 ILE 36 HB -0.08 -0.03 -0.10 -0.04 1.89 1.64 3jywR1 ILE 36 HG12 -0.02 0.12 0.05 -0.04 1.49 1.60 3jywR1 ILE 36 HG13 -0.03 -0.10 -0.04 -0.04 1.21 1.01 3jywR1 ILE 36 HG23 -0.17 0.01 -0.14 -0.04 0.93 0.58 3jywR1 ILE 36 HD13 -0.02 -0.02 -0.21 -0.04 0.88 0.59 3jywR1 ILE 37 H 0.03 0.35 -0.16 -0.55 8.25 7.92 3jywR1 ILE 37 HA 0.09 0.11 0.72 -0.75 4.18 4.35 3jywR1 ILE 37 HB 0.08 -0.05 0.14 -0.04 1.89 2.02 3jywR1 ILE 37 HG12 0.07 -0.03 -0.46 -0.04 1.49 1.03 3jywR1 ILE 37 HG13 0.04 0.11 -0.02 -0.04 1.21 1.30 3jywR1 ILE 37 HG23 0.26 -0.02 -0.16 -0.04 0.93 0.96 3jywR1 ILE 37 HD13 0.05 0.01 -0.11 -0.04 0.88 0.79 3jywR1 ALA 38 H 0.04 0.07 0.10 -0.55 8.40 8.06 3jywR1 ALA 38 HA 0.02 0.07 0.54 -0.75 4.34 4.21 3jywR1 ALA 38 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 3jywR1 VAL 39 H 0.01 0.06 0.08 -0.55 8.24 7.84 3jywR1 VAL 39 HA 0.02 0.04 0.65 -0.75 4.13 4.09 3jywR1 VAL 39 HB 0.02 0.02 -0.02 -0.04 2.12 2.10 3jywR1 VAL 39 HG13 0.01 0.02 -0.26 -0.04 0.97 0.69 3jywR1 VAL 39 HG23 0.01 -0.00 -0.35 -0.04 0.95 0.57 3jywR1 LYS 40 H 0.04 0.12 0.02 -0.55 8.42 8.05 3jywR1 LYS 40 HA 0.04 0.10 0.79 -0.75 4.32 4.49 3jywR1 LYS 40 HB2 0.07 0.24 0.06 -0.04 1.87 2.20 3jywR1 LYS 40 HB3 0.07 -0.09 0.08 -0.04 1.79 1.81 3jywR1 LYS 40 HG2 0.05 -0.05 -0.04 -0.04 1.46 1.38 3jywR1 LYS 40 HG3 0.09 0.07 0.01 -0.04 1.46 1.59 3jywR1 LYS 40 HD2 0.09 0.04 -0.05 -0.04 1.69 1.72 3jywR1 LYS 40 HD3 0.05 -0.02 -0.16 -0.04 1.68 1.51 3jywR1 LYS 40 HE2 0.05 0.00 -0.05 -0.04 2.99 2.95 3jywR1 LYS 40 HE3 0.03 0.05 -0.06 -0.04 2.99 2.97 3jywR1 GLY 41 H 0.03 0.12 0.04 -0.55 8.43 8.07 3jywR1 GLY 41 HA2 0.02 -0.00 0.36 -0.51 4.01 3.87 3jywR1 GLY 41 HA3 0.02 0.13 0.54 -0.51 4.01 4.18 3jywR1 SER 42 H 0.01 0.05 0.08 -0.55 8.46 8.05 3jywR1 SER 42 HA 0.01 0.17 0.51 -0.75 4.49 4.42 3jywR1 SER 42 HB2 0.01 0.00 -0.01 -0.04 3.95 3.92 3jywR1 SER 42 HB3 0.01 0.02 0.00 -0.04 3.93 3.92 3jywR1 GLY 43 H 0.00 0.09 -0.09 -0.55 8.43 7.89 3jywR1 GLY 43 HA2 0.00 -0.04 0.33 -0.51 4.01 3.79 3jywR1 GLY 43 HA3 0.00 0.16 0.52 -0.51 4.01 4.19 3jywR1 SER 44 H 0.00 0.11 0.01 -0.55 8.46 8.03 3jywR1 SER 44 HA -0.00 0.17 0.66 -0.75 4.49 4.57 3jywR1 SER 44 HB2 -0.00 0.09 0.12 -0.04 3.95 4.11 3jywR1 SER 44 HB3 -0.00 0.05 -0.12 -0.04 3.93 3.82 3jywR1 ARG 45 H 0.00 0.60 0.28 -0.55 8.46 8.79 3jywR1 ARG 45 HA 0.00 0.06 0.58 -0.75 4.34 4.23 3jywR1 ARG 45 HB2 -0.00 0.12 -0.19 -0.04 1.90 1.79 3jywR1 ARG 45 HB3 -0.00 -0.05 -0.07 -0.04 1.80 1.64 3jywR1 ARG 45 HG2 0.00 0.11 0.15 -0.04 1.67 1.90 3jywR1 ARG 45 HG3 0.00 -0.03 0.15 -0.04 1.67 1.75 3jywR1 ARG 45 HD2 -0.00 -0.02 0.04 -0.04 3.22 3.20 3jywR1 ARG 45 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 3jywR1 LEU 46 H 0.00 0.13 0.17 -0.55 8.37 8.13 3jywR1 LEU 46 HA 0.00 0.14 0.66 -0.75 4.35 4.40 3jywR1 LEU 46 HB2 0.00 0.02 0.11 -0.04 1.64 1.74 3jywR1 LEU 46 HB3 0.00 -0.00 0.11 -0.04 1.64 1.71 3jywR1 LEU 46 HG 0.00 -0.04 0.07 -0.04 1.64 1.64 3jywR1 LEU 46 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 3jywR1 LEU 46 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 3jywR1 ASN 47 H 0.00 0.15 0.08 -0.55 8.53 8.21 3jywR1 ASN 47 HA 0.00 0.01 0.36 -0.75 4.76 4.38 3jywR1 ASN 47 HB2 0.00 0.11 0.23 -0.04 2.88 3.18 3jywR1 ASN 47 HB3 0.00 -0.02 0.06 -0.04 2.79 2.79 3jywR1 ASN 47 HD21 0.00 0.01 -0.04 -0.04 7.03 6.97 3jywR1 ASN 47 HD22 0.00 -0.01 0.03 -0.04 7.74 7.73 3jywR1 ARG 48 H 0.00 0.31 -0.99 -0.55 8.46 7.22 3jywR1 ARG 48 HA -0.00 0.00 0.31 -0.75 4.34 3.89 3jywR1 ARG 48 HB2 -0.00 0.03 -0.02 -0.04 1.90 1.87 3jywR1 ARG 48 HB3 -0.00 -0.09 0.09 -0.04 1.80 1.76 3jywR1 ARG 48 HG2 -0.00 0.05 -0.19 -0.04 1.67 1.49 3jywR1 ARG 48 HG3 -0.00 -0.01 -0.01 -0.04 1.67 1.60 3jywR1 ARG 48 HD2 -0.00 0.01 -0.07 -0.04 3.22 3.11 3jywR1 ARG 48 HD3 -0.00 -0.07 -0.07 -0.04 3.22 3.03 3jywR1 LEU 49 H -0.00 0.10 0.22 -0.55 8.37 8.15 3jywR1 LEU 49 HA -0.00 0.15 0.37 -0.75 4.35 4.12 3jywR1 LEU 49 HB2 -0.01 -0.06 0.09 -0.04 1.64 1.62 3jywR1 LEU 49 HB3 -0.01 -0.09 0.07 -0.04 1.64 1.57 3jywR1 LEU 49 HG -0.00 0.08 0.16 -0.04 1.64 1.84 3jywR1 LEU 49 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.92 3jywR1 LEU 49 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 3jywR1 PRO 50 HA -0.00 0.08 0.44 -0.51 4.44 4.45 3jywR1 PRO 50 HB2 -0.00 0.04 0.12 -0.04 2.28 2.40 3jywR1 PRO 50 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 3jywR1 PRO 50 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 3jywR1 PRO 50 HG3 0.00 0.01 0.04 -0.04 2.03 2.04 3jywR1 PRO 50 HD2 -0.00 0.04 0.23 -0.04 3.68 3.90 3jywR1 PRO 50 HD3 0.00 0.34 0.28 -0.04 3.65 4.24 3jywR1 ALA 51 H -0.01 0.17 0.21 -0.55 8.40 8.23 3jywR1 ALA 51 HA -0.00 0.08 0.33 -0.75 4.34 3.99 3jywR1 ALA 51 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 3jywR1 ALA 52 H 0.01 0.66 0.28 -0.55 8.40 8.81 3jywR1 ALA 52 HA 0.03 0.07 0.62 -0.75 4.34 4.30 3jywR1 ALA 52 HB3 0.03 -0.02 0.13 -0.04 1.41 1.50 3jywR1 SER 53 H 0.08 0.07 0.12 -0.55 8.46 8.19 3jywR1 SER 53 HA 0.21 0.21 0.57 -0.75 4.49 4.72 3jywR1 SER 53 HB2 0.01 0.12 -0.32 -0.04 3.95 3.72 3jywR1 SER 53 HB3 0.11 0.01 -0.00 -0.04 3.93 4.00 3jywR1 LEU 54 H 0.54 0.27 0.13 -0.55 8.37 8.77 3jywR1 LEU 54 HA 0.15 0.18 0.93 -0.75 4.35 4.86 3jywR1 LEU 54 HB2 0.15 -0.03 -0.01 -0.04 1.64 1.71 3jywR1 LEU 54 HB3 0.04 0.14 -0.13 -0.04 1.64 1.65 3jywR1 LEU 54 HG 0.23 -0.06 -0.27 -0.04 1.64 1.50 3jywR1 LEU 54 HD13 -0.45 0.04 -0.14 -0.04 0.93 0.35 3jywR1 LEU 54 HD23 0.03 0.02 -0.63 -0.04 0.89 0.28 3jywR1 GLY 55 H 0.14 0.49 0.25 -0.55 8.43 8.77 3jywR1 GLY 55 HA2 0.24 0.07 0.41 -0.51 4.01 4.22 3jywR1 GLY 55 HA3 0.25 0.08 0.70 -0.51 4.01 4.53 3jywR1 ASP 56 H 0.18 -0.12 -0.20 -0.55 8.40 7.72 3jywR1 ASP 56 HA 0.23 0.23 0.30 -0.75 4.63 4.63 3jywR1 ASP 56 HB2 0.12 -0.08 0.11 -0.04 2.71 2.82 3jywR1 ASP 56 HB3 0.13 0.03 -0.14 -0.04 2.70 2.68 3jywR1 MET 57 H 0.14 0.08 -0.03 -0.55 8.47 8.11 3jywR1 MET 57 HA 0.01 0.25 0.42 -0.75 4.52 4.44 3jywR1 MET 57 HB2 0.39 0.15 -0.05 -0.04 2.15 2.60 3jywR1 MET 57 HB3 0.22 -0.05 0.12 -0.04 2.03 2.28 3jywR1 MET 57 HG2 -0.02 -0.01 -0.00 -0.04 2.63 2.56 3jywR1 MET 57 HG3 -0.23 0.02 0.08 -0.04 2.56 2.38 3jywR1 MET 57 HE3 0.11 -0.01 0.07 -0.04 2.10 2.23 3jywR1 VAL 58 H 0.04 -0.00 0.02 -0.55 8.24 7.75 3jywR1 VAL 58 HA 0.04 0.07 0.62 -0.75 4.13 4.10 3jywR1 VAL 58 HB 0.02 0.14 0.11 -0.04 2.12 2.35 3jywR1 VAL 58 HG13 0.04 -0.09 0.08 -0.04 0.97 0.95 3jywR1 VAL 58 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.87 3jywR1 MET 59 H 0.02 0.41 0.21 -0.55 8.47 8.56 3jywR1 MET 59 HA 0.01 0.07 0.49 -0.75 4.52 4.33 3jywR1 MET 59 HB2 0.03 0.14 0.08 -0.04 2.15 2.36 3jywR1 MET 59 HB3 0.02 -0.08 0.07 -0.04 2.03 2.00 3jywR1 MET 59 HG2 0.02 -0.03 -0.03 -0.04 2.63 2.56 3jywR1 MET 59 HG3 0.01 0.04 -0.04 -0.04 2.56 2.53 3jywR1 MET 59 HE3 0.03 0.03 -0.07 -0.04 2.10 2.04 3jywR1 ALA 60 H 0.02 0.26 0.08 -0.55 8.40 8.22 3jywR1 ALA 60 HA 0.07 -0.10 0.53 -0.75 4.34 4.09 3jywR1 ALA 60 HB3 0.02 0.11 -0.08 -0.04 1.41 1.42 3jywR1 THR 61 H 0.16 0.03 -0.14 -0.55 8.28 7.79 3jywR1 THR 61 HA 0.03 0.21 0.45 -0.75 4.39 4.33 3jywR1 THR 61 HB 0.02 -0.04 -0.06 -0.04 4.32 4.21 3jywR1 THR 61 HG23 -0.03 0.01 -0.17 -0.04 1.22 0.99 3jywR1 VAL 62 H -0.00 0.20 -0.03 -0.55 8.24 7.85 3jywR1 VAL 62 HA 0.06 0.06 0.49 -0.75 4.13 3.99 3jywR1 VAL 62 HB 0.00 -0.34 0.10 -0.04 2.12 1.83 3jywR1 VAL 62 HG13 0.01 0.03 -0.20 -0.04 0.97 0.76 3jywR1 VAL 62 HG23 0.01 0.05 -0.25 -0.04 0.95 0.72 3jywR1 LYS 63 H 0.07 0.64 -0.12 -0.55 8.42 8.46 3jywR1 LYS 63 HA -0.11 -0.02 0.38 -0.75 4.32 3.81 3jywR1 LYS 63 HB2 0.13 0.18 0.12 -0.04 1.87 2.26 3jywR1 LYS 63 HB3 0.05 -0.09 0.13 -0.04 1.79 1.85 3jywR1 LYS 63 HG2 -0.05 -0.01 -0.06 -0.04 1.46 1.29 3jywR1 LYS 63 HG3 -0.25 -0.05 0.00 -0.04 1.46 1.12 3jywR1 LYS 63 HD2 0.24 0.03 -0.05 -0.04 1.69 1.87 3jywR1 LYS 63 HD3 0.07 -0.02 -0.04 -0.04 1.68 1.65 3jywR1 LYS 63 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.91 3jywR1 LYS 63 HE3 -0.10 -0.01 -0.02 -0.04 2.99 2.81 3jywR1 LYS 64 H 0.02 0.26 0.18 -0.55 8.42 8.32 3jywR1 LYS 64 HA -0.01 0.22 0.94 -0.75 4.32 4.72 3jywR1 LYS 64 HB2 0.01 -0.05 0.09 -0.04 1.87 1.88 3jywR1 LYS 64 HB3 0.00 0.01 0.09 -0.04 1.79 1.86 3jywR1 LYS 64 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.42 3jywR1 LYS 64 HG3 -0.01 0.18 -0.22 -0.04 1.46 1.36 3jywR1 LYS 64 HD2 0.01 -0.07 -0.14 -0.04 1.69 1.44 3jywR1 LYS 64 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 3jywR1 LYS 64 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 3jywR1 LYS 64 HE3 -0.02 0.03 -0.07 -0.04 2.99 2.89 3jywR1 GLY 65 H -0.00 0.23 0.06 -0.55 8.43 8.17 3jywR1 GLY 65 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 3jywR1 GLY 65 HA3 -0.00 0.03 0.45 -0.51 4.01 3.98 3jywR1 LYS 66 H -0.00 0.29 0.16 -0.55 8.42 8.31 3jywR1 LYS 66 HA -0.01 0.19 0.61 -0.75 4.32 4.36 3jywR1 LYS 66 HB2 -0.00 0.03 0.12 -0.04 1.87 1.97 3jywR1 LYS 66 HB3 -0.00 0.11 0.02 -0.04 1.79 1.88 3jywR1 LYS 66 HG2 -0.00 -0.16 0.08 -0.04 1.46 1.33 3jywR1 LYS 66 HG3 -0.01 0.01 -0.02 -0.04 1.46 1.41 3jywR1 LYS 66 HD2 -0.00 0.25 0.06 -0.04 1.69 1.96 3jywR1 LYS 66 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 3jywR1 LYS 66 HE2 -0.00 -0.01 -0.40 -0.04 2.99 2.53 3jywR1 LYS 66 HE3 -0.00 -0.20 -0.07 -0.04 2.99 2.68 3jywR1 PRO 67 HA -0.01 0.08 0.08 -0.51 4.44 4.09 3jywR1 PRO 67 HB2 -0.01 0.04 0.01 -0.04 2.28 2.29 3jywR1 PRO 67 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 3jywR1 PRO 67 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 3jywR1 PRO 67 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 3jywR1 PRO 67 HD2 -0.01 0.14 0.19 -0.04 3.68 3.97 3jywR1 PRO 67 HD3 -0.01 0.13 0.19 -0.04 3.65 3.92 3jywR1 GLU 68 H -0.01 0.05 -0.31 -0.55 8.60 7.78 3jywR1 GLU 68 HA -0.01 0.17 0.73 -0.75 4.29 4.43 3jywR1 GLU 68 HB2 -0.01 -0.01 0.01 -0.04 2.09 2.04 3jywR1 GLU 68 HB3 -0.01 0.05 0.03 -0.04 1.99 2.02 3jywR1 GLU 68 HG2 -0.01 0.04 0.00 -0.04 2.34 2.33 3jywR1 GLU 68 HG3 -0.01 -0.08 -0.03 -0.04 2.34 2.19 3jywR1 LEU 69 H -0.01 0.18 0.07 -0.55 8.37 8.07 3jywR1 LEU 69 HA -0.01 0.25 0.80 -0.75 4.35 4.63 3jywR1 LEU 69 HB2 -0.01 -0.05 -0.10 -0.04 1.64 1.45 3jywR1 LEU 69 HB3 -0.01 -0.11 -0.13 -0.04 1.64 1.35 3jywR1 LEU 69 HG -0.01 -0.16 -0.75 -0.04 1.64 0.68 3jywR1 LEU 69 HD13 -0.01 0.06 -0.23 -0.04 0.93 0.71 3jywR1 LEU 69 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.70 3jywR1 ARG 70 H -0.01 0.22 0.07 -0.55 8.46 8.19 3jywR1 ARG 70 HA -0.01 0.01 0.38 -0.75 4.34 3.96 3jywR1 ARG 70 HB2 -0.01 -0.07 -0.22 -0.04 1.90 1.55 3jywR1 ARG 70 HB3 -0.01 0.06 -0.21 -0.04 1.80 1.59 3jywR1 ARG 70 HG2 -0.01 0.03 -0.41 -0.04 1.67 1.25 3jywR1 ARG 70 HG3 -0.01 -0.18 -0.31 -0.04 1.67 1.14 3jywR1 ARG 70 HD2 -0.02 0.32 -0.07 -0.04 3.22 3.41 3jywR1 ARG 70 HD3 -0.01 -0.26 -0.06 -0.04 3.22 2.85 3jywR1 LYS 71 H -0.01 0.07 0.08 -0.55 8.42 8.00 3jywR1 LYS 71 HA -0.02 -0.11 0.37 -0.75 4.32 3.80 3jywR1 LYS 71 HB2 -0.02 0.19 -0.36 -0.04 1.87 1.64 3jywR1 LYS 71 HB3 -0.02 -0.08 -0.03 -0.04 1.79 1.62 3jywR1 LYS 71 HG2 -0.02 -0.03 -0.20 -0.04 1.46 1.16 3jywR1 LYS 71 HG3 -0.03 -0.03 -0.05 -0.04 1.46 1.31 3jywR1 LYS 71 HD2 -0.04 -0.07 0.13 -0.04 1.69 1.67 3jywR1 LYS 71 HD3 -0.03 0.05 0.04 -0.04 1.68 1.70 3jywR1 LYS 71 HE2 -0.04 -0.01 0.07 -0.04 2.99 2.97 3jywR1 LYS 71 HE3 -0.04 -0.09 0.03 -0.04 2.99 2.84 3jywR1 LYS 72 H -0.02 -0.03 0.07 -0.55 8.42 7.89 3jywR1 LYS 72 HA -0.01 -0.12 0.40 -0.75 4.32 3.84 3jywR1 LYS 72 HB2 -0.01 0.23 0.14 -0.04 1.87 2.19 3jywR1 LYS 72 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.78 3jywR1 LYS 72 HG2 -0.01 0.01 -0.33 -0.04 1.46 1.08 3jywR1 LYS 72 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.38 3jywR1 LYS 72 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 3jywR1 LYS 72 HD3 -0.01 -0.08 0.06 -0.04 1.68 1.60 3jywR1 LYS 72 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 3jywR1 LYS 72 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.94 3jywR1 VAL 73 H -0.00 0.01 0.11 -0.55 8.24 7.81 3jywR1 VAL 73 HA 0.01 0.05 0.13 -0.75 4.13 3.56 3jywR1 VAL 73 HB 0.01 0.02 -0.07 -0.04 2.12 2.05 3jywR1 VAL 73 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.83 3jywR1 VAL 73 HG23 0.00 -0.01 0.00 -0.04 0.95 0.91 3jywR1 MET 74 H -0.00 0.43 0.16 -0.55 8.47 8.50 3jywR1 MET 74 HA -0.01 0.03 0.09 -0.75 4.52 3.87 3jywR1 MET 74 HB2 -0.02 -0.05 0.08 -0.04 2.15 2.12 3jywR1 MET 74 HB3 -0.03 0.14 -0.01 -0.04 2.03 2.09 3jywR1 MET 74 HG2 -0.01 -0.03 0.25 -0.04 2.63 2.80 3jywR1 MET 74 HG3 -0.01 0.09 -0.02 -0.04 2.56 2.57 3jywR1 MET 74 HE3 -0.02 0.02 0.12 -0.04 2.10 2.17 3jywR1 PRO 75 HA -0.01 -0.10 0.35 -0.51 4.44 4.18 3jywR1 PRO 75 HB2 -0.02 0.24 -0.12 -0.04 2.28 2.34 3jywR1 PRO 75 HB3 -0.00 -0.12 0.06 -0.04 2.02 1.92 3jywR1 PRO 75 HG2 -0.04 0.01 -0.36 -0.04 2.03 1.60 3jywR1 PRO 75 HG3 -0.01 0.05 -0.03 -0.04 2.03 1.99 3jywR1 PRO 75 HD2 -0.02 0.12 0.07 -0.04 3.68 3.82 3jywR1 PRO 75 HD3 -0.01 0.09 0.05 -0.04 3.65 3.74 3jywR1 ALA 76 H -0.02 0.46 0.20 -0.55 8.40 8.49 3jywR1 ALA 76 HA -0.06 0.10 0.81 -0.75 4.34 4.43 3jywR1 ALA 76 HB3 -0.02 -0.03 -0.05 -0.04 1.41 1.27 3jywR1 ILE 77 H -0.05 0.33 0.12 -0.55 8.25 8.10 3jywR1 ILE 77 HA -0.01 -0.10 0.27 -0.75 4.18 3.58 3jywR1 ILE 77 HB -0.17 0.22 0.13 -0.04 1.89 2.02 3jywR1 ILE 77 HG12 0.00 0.00 -0.23 -0.04 1.49 1.22 3jywR1 ILE 77 HG13 0.06 -0.15 -0.09 -0.04 1.21 0.98 3jywR1 ILE 77 HG23 -0.14 -0.02 -0.15 -0.04 0.93 0.57 3jywR1 ILE 77 HD13 -0.08 0.02 -0.05 -0.04 0.88 0.73 3jywR1 VAL 78 H 0.03 0.08 0.18 -0.55 8.24 7.98 3jywR1 VAL 78 HA -0.02 0.07 0.76 -0.75 4.13 4.19 3jywR1 VAL 78 HB 0.05 0.23 0.20 -0.04 2.12 2.56 3jywR1 VAL 78 HG13 -0.00 -0.02 0.02 -0.04 0.97 0.92 3jywR1 VAL 78 HG23 0.02 -0.02 0.03 -0.04 0.95 0.94 3jywR1 VAL 79 H -0.07 0.44 0.46 -0.55 8.24 8.53 3jywR1 VAL 79 HA -0.08 0.08 0.81 -0.75 4.13 4.19 3jywR1 VAL 79 HB -0.15 0.09 0.15 -0.04 2.12 2.17 3jywR1 VAL 79 HG13 -0.20 0.01 -0.02 -0.04 0.97 0.71 3jywR1 VAL 79 HG23 -0.07 -0.01 -0.05 -0.04 0.95 0.78 3jywR1 ARG 80 H -0.14 0.17 0.36 -0.55 8.46 8.30 3jywR1 ARG 80 HA -0.51 0.17 0.91 -0.75 4.34 4.16 3jywR1 ARG 80 HB2 -0.19 0.00 0.15 -0.04 1.90 1.82 3jywR1 ARG 80 HB3 -0.18 -0.04 0.00 -0.04 1.80 1.54 3jywR1 ARG 80 HG2 -1.38 -0.04 -0.11 -0.04 1.67 0.10 3jywR1 ARG 80 HG3 -0.59 0.01 -0.36 -0.04 1.67 0.69 3jywR1 ARG 80 HD2 -0.16 -0.10 0.01 -0.04 3.22 2.93 3jywR1 ARG 80 HD3 -0.26 0.02 -0.00 -0.04 3.22 2.93 3jywR1 GLN 81 H 0.16 0.45 0.25 -0.55 8.47 8.78 3jywR1 GLN 81 HA 0.05 0.09 0.50 -0.75 4.36 4.24 3jywR1 GLN 81 HB2 0.07 0.06 -0.16 -0.04 2.15 2.08 3jywR1 GLN 81 HB3 -0.03 0.06 -0.01 -0.04 2.02 2.00 3jywR1 GLN 81 HG2 0.12 -0.25 0.07 -0.04 2.40 2.30 3jywR1 GLN 81 HG3 0.10 0.07 0.09 -0.04 2.39 2.61 3jywR1 GLN 81 HE21 0.21 0.23 -0.23 -0.04 6.97 7.14 3jywR1 GLN 81 HE22 0.14 0.06 0.01 -0.04 7.69 7.86 3jywR1 ALA 82 H 0.09 0.21 0.06 -0.55 8.40 8.20 3jywR1 ALA 82 HA 0.15 -0.04 0.65 -0.75 4.34 4.35 3jywR1 ALA 82 HB3 0.12 0.07 0.04 -0.04 1.41 1.61 3jywR1 LYS 83 H 0.09 -0.00 -0.29 -0.55 8.42 7.67 3jywR1 LYS 83 HA 0.08 0.10 0.58 -0.75 4.32 4.33 3jywR1 LYS 83 HB2 0.20 -0.00 0.04 -0.04 1.87 2.06 3jywR1 LYS 83 HB3 0.47 -0.00 -0.09 -0.04 1.79 2.13 3jywR1 LYS 83 HG2 0.24 0.15 -0.04 -0.04 1.46 1.77 3jywR1 LYS 83 HG3 0.10 -0.05 0.08 -0.04 1.46 1.55 3jywR1 LYS 83 HD2 0.10 0.00 0.00 -0.04 1.69 1.75 3jywR1 LYS 83 HD3 0.15 0.06 -0.03 -0.04 1.68 1.81 3jywR1 LYS 83 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 3jywR1 LYS 83 HE3 0.04 0.01 0.00 -0.04 2.99 3.00 3jywR1 SER 84 H -0.00 0.13 0.14 -0.55 8.46 8.19 3jywR1 SER 84 HA 0.04 0.14 0.49 -0.75 4.49 4.41 3jywR1 SER 84 HB2 -0.10 -0.00 0.09 -0.04 3.95 3.90 3jywR1 SER 84 HB3 0.08 -0.02 -0.09 -0.04 3.93 3.86 3jywR1 TRP 85 H 0.31 0.19 0.20 -0.55 7.97 8.12 3jywR1 TRP 85 HA 0.01 0.16 0.86 -0.75 4.62 4.90 3jywR1 TRP 85 HB2 -0.27 -0.02 0.10 -0.04 3.23 2.99 3jywR1 TRP 85 HB3 -0.51 0.10 0.04 -0.04 3.23 2.82 3jywR1 TRP 85 HD1 -0.05 0.03 -0.81 -0.04 7.22 6.35 3jywR1 TRP 85 HE1 -0.04 -0.01 -0.11 -0.04 10.20 10.00 3jywR1 TRP 85 HE3 -2.47 -0.07 0.04 -0.04 7.59 5.05 3jywR1 TRP 85 HZ2 -0.04 0.03 -0.01 -0.04 7.44 7.37 3jywR1 TRP 85 HZ3 -0.28 0.02 0.01 -0.04 7.13 6.83 3jywR1 TRP 85 HH2 -0.05 -0.22 0.14 -0.04 7.19 7.02 3jywR1 ARG 86 H 0.16 0.17 0.10 -0.55 8.46 8.33 3jywR1 ARG 86 HA -0.75 0.04 0.45 -0.75 4.34 3.33 3jywR1 ARG 86 HB2 0.22 -0.01 0.04 -0.04 1.90 2.11 3jywR1 ARG 86 HB3 0.06 -0.01 0.08 -0.04 1.80 1.88 3jywR1 ARG 86 HG2 -0.10 0.10 -0.48 -0.04 1.67 1.16 3jywR1 ARG 86 HG3 -0.16 -0.02 -0.06 -0.04 1.67 1.39 3jywR1 ARG 86 HD2 0.05 0.03 -0.08 -0.04 3.22 3.19 3jywR1 ARG 86 HD3 0.12 -0.03 -0.05 -0.04 3.22 3.22 3jywR1 ARG 87 H -0.37 0.19 0.14 -0.55 8.46 7.86 3jywR1 ARG 87 HA -0.01 0.16 0.83 -0.75 4.34 4.56 3jywR1 ARG 87 HB2 -0.21 -0.09 0.11 -0.04 1.90 1.67 3jywR1 ARG 87 HB3 -0.20 -0.14 0.05 -0.04 1.80 1.47 3jywR1 ARG 87 HG2 -0.85 -0.02 0.06 -0.04 1.67 0.82 3jywR1 ARG 87 HG3 -0.11 0.08 0.07 -0.04 1.67 1.68 3jywR1 ARG 87 HD2 -0.15 0.19 0.07 -0.04 3.22 3.29 3jywR1 ARG 87 HD3 -0.26 -0.04 0.03 -0.04 3.22 2.91 3jywR1 ARG 88 H -0.08 0.27 0.18 -0.55 8.46 8.28 3jywR1 ARG 88 HA -0.04 0.10 0.38 -0.75 4.34 4.04 3jywR1 ARG 88 HB2 -0.03 0.01 0.11 -0.04 1.90 1.95 3jywR1 ARG 88 HB3 -0.02 0.13 0.16 -0.04 1.80 2.03 3jywR1 ARG 88 HG2 -0.04 0.01 -0.11 -0.04 1.67 1.48 3jywR1 ARG 88 HG3 -0.04 0.05 0.06 -0.04 1.67 1.69 3jywR1 ARG 88 HD2 -0.10 -0.29 0.11 -0.04 3.22 2.89 3jywR1 ARG 88 HD3 -0.08 0.04 0.04 -0.04 3.22 3.18 3jywR1 ASP 89 H -0.10 0.03 -0.21 -0.55 8.40 7.57 3jywR1 ASP 89 HA -0.04 0.20 0.59 -0.75 4.63 4.63 3jywR1 ASP 89 HB2 -0.04 0.05 0.13 -0.04 2.71 2.81 3jywR1 ASP 89 HB3 -0.05 0.01 0.02 -0.04 2.70 2.64 3jywR1 GLY 90 H -0.12 0.32 -0.59 -0.55 8.43 7.49 3jywR1 GLY 90 HA2 -0.10 0.04 0.22 -0.51 4.01 3.66 3jywR1 GLY 90 HA3 0.00 0.06 0.21 -0.51 4.01 3.77 3jywR1 VAL 91 H -0.21 0.07 -0.09 -0.55 8.24 7.46 3jywR1 VAL 91 HA 0.10 0.10 0.65 -0.75 4.13 4.23 3jywR1 VAL 91 HB 0.01 0.16 -0.05 -0.04 2.12 2.20 3jywR1 VAL 91 HG13 -0.06 -0.03 -0.10 -0.04 0.97 0.75 3jywR1 VAL 91 HG23 0.04 0.02 -0.02 -0.04 0.95 0.94 3jywR1 PHE 92 H 0.40 0.15 0.12 -0.55 8.34 8.46 3jywR1 PHE 92 HA 0.13 0.23 0.62 -0.75 4.62 4.84 3jywR1 PHE 92 HB2 0.04 0.02 0.03 -0.04 3.15 3.20 3jywR1 PHE 92 HB3 0.04 -0.08 0.02 -0.04 3.06 3.00 3jywR1 PHE 92 HD2 0.06 -0.01 -0.25 -0.04 7.28 7.04 3jywR1 PHE 92 HE2 0.04 0.03 -0.13 -0.04 7.38 7.28 3jywR1 PHE 92 HZ 0.03 0.04 -0.06 -0.04 7.32 7.29 3jywR1 LEU 93 H 0.19 0.13 0.18 -0.55 8.37 8.32 3jywR1 LEU 93 HA 0.05 0.13 0.71 -0.75 4.35 4.48 3jywR1 LEU 93 HB2 -0.03 0.10 -0.31 -0.04 1.64 1.36 3jywR1 LEU 93 HB3 -0.13 -0.08 0.08 -0.04 1.64 1.47 3jywR1 LEU 93 HG -0.17 -0.09 -0.02 -0.04 1.64 1.32 3jywR1 LEU 93 HD13 -0.93 -0.00 -0.31 -0.04 0.93 -0.36 3jywR1 LEU 93 HD23 -0.10 0.02 0.08 -0.04 0.89 0.85 3jywR1 TYR 94 H 0.26 0.23 0.15 -0.55 8.29 8.37 3jywR1 TYR 94 HA -0.31 0.27 0.76 -0.75 4.56 4.52 3jywR1 TYR 94 HB2 -0.05 0.03 -0.16 -0.04 3.06 2.84 3jywR1 TYR 94 HB3 -0.05 -0.06 -0.50 -0.04 2.98 2.33 3jywR1 TYR 94 HD2 -0.02 0.02 0.01 -0.04 7.15 7.12 3jywR1 TYR 94 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 3jywR1 PHE 95 H 0.10 0.26 0.14 -0.55 8.34 8.29 3jywR1 PHE 95 HA -0.07 0.16 0.49 -0.75 4.62 4.45 3jywR1 PHE 95 HB2 -0.07 0.02 0.10 -0.04 3.15 3.16 3jywR1 PHE 95 HB3 -0.06 -0.00 0.05 -0.04 3.06 3.02 3jywR1 PHE 95 HD2 -0.12 0.01 0.06 -0.04 7.28 7.18 3jywR1 PHE 95 HE2 -0.15 0.03 -0.06 -0.04 7.38 7.15 3jywR1 PHE 95 HZ -0.05 -0.14 -0.26 -0.04 7.32 6.83 3jywR1 GLU 96 H 0.16 0.09 -0.17 -0.55 8.60 8.13 3jywR1 GLU 96 HA 0.01 0.15 0.60 -0.75 4.29 4.29 3jywR1 GLU 96 HB2 0.02 0.16 -0.12 -0.04 2.09 2.10 3jywR1 GLU 96 HB3 0.03 -0.11 0.06 -0.04 1.99 1.92 3jywR1 GLU 96 HG2 0.00 -0.03 -0.13 -0.04 2.34 2.15 3jywR1 GLU 96 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.29 3jywR1 ASP 97 H 0.01 0.21 0.11 -0.55 8.40 8.17 3jywR1 ASP 97 HA 0.01 0.14 0.70 -0.75 4.63 4.72 3jywR1 ASP 97 HB2 -0.01 0.08 0.04 -0.04 2.71 2.77 3jywR1 ASP 97 HB3 -0.00 0.02 -0.01 -0.04 2.70 2.67 3jywR1 ASN 98 H 0.00 0.12 0.15 -0.55 8.53 8.26 3jywR1 ASN 98 HA -0.02 0.26 0.60 -0.75 4.76 4.85 3jywR1 ASN 98 HB2 0.00 -0.06 0.14 -0.04 2.88 2.92 3jywR1 ASN 98 HB3 -0.00 0.01 0.05 -0.04 2.79 2.81 3jywR1 ASN 98 HD21 0.03 0.03 0.05 -0.04 7.03 7.10 3jywR1 ASN 98 HD22 0.02 -0.01 0.07 -0.04 7.74 7.78 3jywR1 ALA 99 H -0.05 0.28 0.27 -0.55 8.40 8.36 3jywR1 ALA 99 HA -0.03 0.19 0.55 -0.75 4.34 4.31 3jywR1 ALA 99 HB3 -0.06 0.03 -0.20 -0.04 1.41 1.14 3jywR1 GLY 100 H -0.03 0.58 0.25 -0.55 8.43 8.69 3jywR1 GLY 100 HA2 -0.04 0.09 1.02 -0.51 4.01 4.58 3jywR1 GLY 100 HA3 -0.02 0.05 0.26 -0.51 4.01 3.78 3jywR1 VAL 101 H -0.05 0.68 0.32 -0.55 8.24 8.65 3jywR1 VAL 101 HA -0.04 -0.10 0.87 -0.75 4.13 4.10 3jywR1 VAL 101 HB -0.07 0.09 0.11 -0.04 2.12 2.21 3jywR1 VAL 101 HG13 -0.06 0.01 -0.26 -0.04 0.97 0.62 3jywR1 VAL 101 HG23 -0.05 -0.01 -0.09 -0.04 0.95 0.76 3jywR1 ILE 102 H -0.03 0.04 0.15 -0.55 8.25 7.86 3jywR1 ILE 102 HA -0.03 0.09 0.53 -0.75 4.18 4.01 3jywR1 ILE 102 HB -0.03 -0.06 0.11 -0.04 1.89 1.87 3jywR1 ILE 102 HG12 -0.01 0.04 -0.05 -0.04 1.49 1.43 3jywR1 ILE 102 HG13 -0.02 -0.17 0.09 -0.04 1.21 1.07 3jywR1 ILE 102 HG23 -0.02 0.07 -0.06 -0.04 0.93 0.87 3jywR1 ILE 102 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 3jywR1 ALA 103 H -0.06 0.55 0.12 -0.55 8.40 8.47 3jywR1 ALA 103 HA -0.09 0.05 0.69 -0.75 4.34 4.23 3jywR1 ALA 103 HB3 -0.16 -0.02 -0.04 -0.04 1.41 1.16 3jywR1 ASN 104 H -0.14 0.24 0.26 -0.55 8.53 8.35 3jywR1 ASN 104 HA -0.05 0.12 0.47 -0.75 4.76 4.54 3jywR1 ASN 104 HB2 -0.04 -0.03 0.09 -0.04 2.88 2.86 3jywR1 ASN 104 HB3 -0.05 0.17 0.02 -0.04 2.79 2.89 3jywR1 ASN 104 HD21 -0.10 0.08 -0.33 -0.04 7.03 6.64 3jywR1 ASN 104 HD22 -0.09 -0.25 -0.47 -0.04 7.74 6.89 3jywR1 PRO 105 HA -0.04 0.10 0.00 -0.51 4.44 3.99 3jywR1 PRO 105 HB2 0.01 0.04 0.06 -0.04 2.28 2.35 3jywR1 PRO 105 HB3 -0.00 -0.00 0.10 -0.04 2.02 2.07 3jywR1 PRO 105 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 3jywR1 PRO 105 HG3 -0.01 0.04 0.07 -0.04 2.03 2.10 3jywR1 PRO 105 HD2 -0.03 0.15 0.20 -0.04 3.68 3.96 3jywR1 PRO 105 HD3 -0.03 0.15 0.17 -0.04 3.65 3.90 3jywR1 LYS 106 H -0.06 0.10 -0.37 -0.55 8.42 7.54 3jywR1 LYS 106 HA 0.05 0.19 0.50 -0.75 4.32 4.31 3jywR1 LYS 106 HB2 0.07 -0.04 0.08 -0.04 1.87 1.94 3jywR1 LYS 106 HB3 0.23 0.02 0.18 -0.04 1.79 2.17 3jywR1 LYS 106 HG2 0.12 0.17 0.23 -0.04 1.46 1.94 3jywR1 LYS 106 HG3 0.06 -0.08 -0.23 -0.04 1.46 1.17 3jywR1 LYS 106 HD2 0.09 -0.03 0.01 -0.04 1.69 1.71 3jywR1 LYS 106 HD3 0.14 0.01 0.04 -0.04 1.68 1.83 3jywR1 LYS 106 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 3jywR1 LYS 106 HE3 0.06 -0.03 0.01 -0.04 2.99 2.99 3jywR1 GLY 107 H -0.32 0.44 0.05 -0.55 8.43 8.06 3jywR1 GLY 107 HA2 -0.77 0.05 0.29 -0.51 4.01 3.07 3jywR1 GLY 107 HA3 -2.08 0.04 0.10 -0.51 4.01 1.56 3jywR1 GLU 108 H -0.26 0.25 0.13 -0.55 8.60 8.17 3jywR1 GLU 108 HA -0.16 0.02 0.24 -0.75 4.29 3.63 3jywR1 GLU 108 HB2 -0.08 0.10 -0.15 -0.04 2.09 1.93 3jywR1 GLU 108 HB3 -0.08 -0.01 -0.15 -0.04 1.99 1.71 3jywR1 GLU 108 HG2 -0.04 0.15 -0.06 -0.04 2.34 2.34 3jywR1 GLU 108 HG3 -0.03 0.03 -0.01 -0.04 2.34 2.29 3jywR1 MET 109 H -0.07 0.15 0.00 -0.55 8.47 8.00 3jywR1 MET 109 HA -0.08 0.05 0.25 -0.75 4.52 3.98 3jywR1 MET 109 HB2 -0.05 -0.18 -0.05 -0.04 2.15 1.84 3jywR1 MET 109 HB3 -0.06 -0.04 -0.04 -0.04 2.03 1.86 3jywR1 MET 109 HG2 -0.03 0.23 -0.23 -0.04 2.63 2.56 3jywR1 MET 109 HG3 -0.03 -0.05 -0.33 -0.04 2.56 2.12 3jywR1 MET 109 HE3 -0.02 -0.03 -0.04 -0.04 2.10 1.96 3jywR1 LYS 110 H -0.05 0.26 0.30 -0.55 8.42 8.38 3jywR1 LYS 110 HA -0.03 0.13 0.63 -0.75 4.32 4.29 3jywR1 LYS 110 HB2 -0.04 0.20 -0.02 -0.04 1.87 1.97 3jywR1 LYS 110 HB3 -0.03 -0.16 0.10 -0.04 1.79 1.67 3jywR1 LYS 110 HG2 -0.02 -0.08 -0.09 -0.04 1.46 1.24 3jywR1 LYS 110 HG3 -0.02 -0.00 0.06 -0.04 1.46 1.45 3jywR1 LYS 110 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 3jywR1 LYS 110 HD3 -0.03 0.15 -0.02 -0.04 1.68 1.74 3jywR1 LYS 110 HE2 -0.02 -0.10 -0.06 -0.04 2.99 2.76 3jywR1 LYS 110 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 3jywR1 GLY 111 H -0.03 -0.10 0.05 -0.55 8.43 7.80 3jywR1 GLY 111 HA2 -0.02 0.20 0.47 -0.51 4.01 4.15 3jywR1 GLY 111 HA3 -0.02 -0.20 0.25 -0.51 4.01 3.52 3jywR1 SER 112 H -0.02 0.07 0.11 -0.55 8.46 8.09 3jywR1 SER 112 HA -0.01 0.22 0.54 -0.75 4.49 4.48 3jywR1 SER 112 HB2 -0.01 0.02 0.06 -0.04 3.95 3.98 3jywR1 SER 112 HB3 -0.01 0.01 0.05 -0.04 3.93 3.94 3jywR1 ALA 113 H -0.02 0.04 0.09 -0.55 8.40 7.97 3jywR1 ALA 113 HA -0.01 0.25 0.49 -0.75 4.34 4.31 3jywR1 ALA 113 HB3 -0.01 0.06 -0.08 -0.04 1.41 1.34 3jywR1 ILE 114 H -0.02 0.60 0.11 -0.55 8.25 8.39 3jywR1 ILE 114 HA -0.03 -0.02 0.63 -0.75 4.18 4.01 3jywR1 ILE 114 HB -0.03 -0.09 -0.07 -0.04 1.89 1.66 3jywR1 ILE 114 HG12 -0.04 -0.13 -0.13 -0.04 1.49 1.15 3jywR1 ILE 114 HG13 -0.03 0.21 -0.01 -0.04 1.21 1.35 3jywR1 ILE 114 HG23 -0.05 0.02 -0.18 -0.04 0.93 0.67 3jywR1 ILE 114 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.70 3jywR1 THR 115 H -0.03 0.65 0.33 -0.55 8.28 8.67 3jywR1 THR 115 HA -0.02 0.13 0.81 -0.75 4.39 4.56 3jywR1 THR 115 HB -0.02 -0.01 -0.07 -0.04 4.32 4.17 3jywR1 THR 115 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.11 3jywR1 GLY 116 H -0.02 0.06 0.12 -0.55 8.43 8.04 3jywR1 GLY 116 HA2 -0.03 -0.02 0.33 -0.51 4.01 3.79 3jywR1 GLY 116 HA3 -0.05 0.15 0.63 -0.51 4.01 4.24 3jywR1 PRO 117 HA 0.01 0.21 0.64 -0.51 4.44 4.79 3jywR1 PRO 117 HB2 -0.12 -0.06 -0.04 -0.04 2.28 2.02 3jywR1 PRO 117 HB3 0.21 0.08 0.10 -0.04 2.02 2.36 3jywR1 PRO 117 HG2 0.10 0.00 0.02 -0.04 2.03 2.11 3jywR1 PRO 117 HG3 0.06 0.07 0.03 -0.04 2.03 2.15 3jywR1 PRO 117 HD2 -0.05 0.08 0.19 -0.04 3.68 3.87 3jywR1 PRO 117 HD3 -0.01 0.08 0.13 -0.04 3.65 3.82 3jywR1 VAL 118 H 0.03 0.61 0.28 -0.55 8.24 8.60 3jywR1 VAL 118 HA -0.23 0.16 0.54 -0.75 4.13 3.84 3jywR1 VAL 118 HB -0.02 -0.06 0.08 -0.04 2.12 2.08 3jywR1 VAL 118 HG13 -0.06 0.01 -0.25 -0.04 0.97 0.62 3jywR1 VAL 118 HG23 0.02 0.04 -0.41 -0.04 0.95 0.56 3jywR1 GLY 119 H 0.04 0.15 0.13 -0.55 8.43 8.20 3jywR1 GLY 119 HA2 0.31 0.15 0.71 -0.51 4.01 4.67 3jywR1 GLY 119 HA3 0.24 -0.00 0.35 -0.51 4.01 4.08 3jywR1 LYS 120 H 0.10 0.16 0.20 -0.55 8.42 8.32 3jywR1 LYS 120 HA 0.05 0.22 0.57 -0.75 4.32 4.40 3jywR1 LYS 120 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.85 3jywR1 LYS 120 HB3 -0.01 0.10 0.02 -0.04 1.79 1.86 3jywR1 LYS 120 HG2 0.01 0.10 -0.03 -0.04 1.46 1.50 3jywR1 LYS 120 HG3 0.02 -0.14 0.09 -0.04 1.46 1.38 3jywR1 LYS 120 HD2 -0.10 -0.04 0.02 -0.04 1.69 1.53 3jywR1 LYS 120 HD3 -0.05 0.04 -0.01 -0.04 1.68 1.63 3jywR1 LYS 120 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.88 3jywR1 LYS 120 HE3 -0.02 0.20 -0.02 -0.04 2.99 3.11 3jywR1 GLU 121 H 0.09 0.03 0.12 -0.55 8.60 8.30 3jywR1 GLU 121 HA 0.05 0.17 0.35 -0.75 4.29 4.10 3jywR1 GLU 121 HB2 0.34 -0.07 0.10 -0.04 2.09 2.42 3jywR1 GLU 121 HB3 0.23 0.19 0.10 -0.04 1.99 2.47 3jywR1 GLU 121 HG2 -0.34 0.08 0.01 -0.04 2.34 2.06 3jywR1 GLU 121 HG3 -0.11 0.07 0.03 -0.04 2.34 2.29 3jywR1 CYS 122 H 0.17 -0.04 -0.31 -0.55 8.50 7.78 3jywR1 CYS 122 HA 0.21 0.16 0.52 -0.75 4.58 4.72 3jywR1 CYS 122 HB2 0.11 0.03 -0.04 -0.04 2.97 3.03 3jywR1 CYS 122 HB3 0.14 0.06 0.06 -0.04 2.97 3.19 3jywR1 ALA 123 H 0.10 0.16 -0.51 -0.55 8.40 7.61 3jywR1 ALA 123 HA 0.12 0.16 0.53 -0.75 4.34 4.40 3jywR1 ALA 123 HB3 0.06 0.04 0.02 -0.04 1.41 1.49 3jywR1 ASP 124 H 0.07 -0.01 -0.45 -0.55 8.40 7.47 3jywR1 ASP 124 HA 0.02 0.08 0.48 -0.75 4.63 4.46 3jywR1 ASP 124 HB2 0.02 -0.03 0.05 -0.04 2.71 2.71 3jywR1 ASP 124 HB3 0.03 0.11 0.11 -0.04 2.70 2.91 3jywR1 LEU 125 H 0.05 0.26 -0.13 -0.55 8.37 8.01 3jywR1 LEU 125 HA -0.13 0.04 0.40 -0.75 4.35 3.91 3jywR1 LEU 125 HB2 0.07 -0.01 0.25 -0.04 1.64 1.90 3jywR1 LEU 125 HB3 -0.31 0.03 0.03 -0.04 1.64 1.35 3jywR1 LEU 125 HG 0.04 0.03 0.11 -0.04 1.64 1.78 3jywR1 LEU 125 HD13 0.14 -0.02 0.04 -0.04 0.93 1.05 3jywR1 LEU 125 HD23 -0.07 -0.01 -0.20 -0.04 0.89 0.57 3jywR1 TRP 126 H 0.21 0.33 0.01 -0.55 7.97 7.97 3jywR1 TRP 126 HA 0.02 0.23 0.72 -0.75 4.62 4.84 3jywR1 TRP 126 HB2 0.02 0.04 0.22 -0.04 3.23 3.47 3jywR1 TRP 126 HB3 0.02 -0.23 0.10 -0.04 3.23 3.08 3jywR1 TRP 126 HD1 0.04 0.02 0.08 -0.04 7.22 7.32 3jywR1 TRP 126 HE1 0.03 0.17 -0.05 -0.04 10.20 10.31 3jywR1 TRP 126 HE3 0.01 -0.10 0.11 -0.04 7.59 7.58 3jywR1 TRP 126 HZ2 0.02 -0.04 -0.08 -0.04 7.44 7.30 3jywR1 TRP 126 HZ3 0.01 0.06 0.01 -0.04 7.13 7.17 3jywR1 TRP 126 HH2 0.01 -0.05 -0.10 -0.04 7.19 7.02 3jywR1 PRO 127 HA 0.09 0.20 0.56 -0.51 4.44 4.78 3jywR1 PRO 127 HB2 0.06 -0.01 0.05 -0.04 2.28 2.34 3jywR1 PRO 127 HB3 0.05 0.09 0.07 -0.04 2.02 2.18 3jywR1 PRO 127 HG2 0.11 -0.01 0.02 -0.04 2.03 2.11 3jywR1 PRO 127 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 3jywR1 PRO 127 HD2 0.16 0.06 0.31 -0.04 3.68 4.17 3jywR1 PRO 127 HD3 0.00 0.43 0.16 -0.04 3.65 4.20 3jywR1 ARG 128 H 0.29 0.11 -0.23 -0.55 8.46 8.08 3jywR1 ARG 128 HA 0.08 0.14 0.57 -0.75 4.34 4.37 3jywR1 ARG 128 HB2 0.14 0.20 0.22 -0.04 1.90 2.42 3jywR1 ARG 128 HB3 0.04 -0.04 0.11 -0.04 1.80 1.88 3jywR1 ARG 128 HG2 0.11 -0.03 0.01 -0.04 1.67 1.72 3jywR1 ARG 128 HG3 0.24 -0.07 0.06 -0.04 1.67 1.87 3jywR1 ARG 128 HD2 0.18 -0.06 0.04 -0.04 3.22 3.33 3jywR1 ARG 128 HD3 0.22 0.26 0.12 -0.04 3.22 3.78 3jywR1 VAL 129 H 0.18 0.13 -0.11 -0.55 8.24 7.89 3jywR1 VAL 129 HA -0.01 0.03 0.44 -0.75 4.13 3.84 3jywR1 VAL 129 HB 0.14 0.15 0.02 -0.04 2.12 2.39 3jywR1 VAL 129 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.78 3jywR1 VAL 129 HG23 -0.23 0.01 -0.16 -0.04 0.95 0.53 3jywR1 ALA 130 H 0.12 0.20 -0.41 -0.55 8.40 7.76 3jywR1 ALA 130 HA 0.05 -0.02 0.32 -0.75 4.34 3.94 3jywR1 ALA 130 HB3 0.07 0.07 0.10 -0.04 1.41 1.61 3jywR1 SER 131 H 0.04 0.17 -0.78 -0.55 8.46 7.35 3jywR1 SER 131 HA 0.02 0.04 0.34 -0.75 4.49 4.13 3jywR1 SER 131 HB2 0.02 0.06 0.11 -0.04 3.95 4.09 3jywR1 SER 131 HB3 0.01 -0.05 -0.00 -0.04 3.93 3.85 3jywR1 ASN 132 H 0.01 0.17 -0.19 -0.55 8.53 7.97 3jywR1 ASN 132 HA 0.00 0.21 0.90 -0.75 4.76 5.12 3jywR1 ASN 132 HB2 -0.01 -0.08 0.15 -0.04 2.88 2.90 3jywR1 ASN 132 HB3 -0.01 -0.01 0.31 -0.04 2.79 3.05 3jywR1 ASN 132 HD21 0.00 -0.07 -0.02 -0.04 7.03 6.90 3jywR1 ASN 132 HD22 0.00 0.01 0.06 -0.04 7.74 7.77 3jywR1 SER 133 H 0.01 0.27 -0.30 -0.55 8.46 7.89 3jywR1 SER 133 HA -0.00 0.02 0.39 -0.75 4.49 4.14 3jywR1 SER 133 HB2 0.01 0.07 -0.06 -0.04 3.95 3.94 3jywR1 SER 133 HB3 0.01 -0.18 -0.05 -0.04 3.93 3.66 3jywR1 GLY 134 H -0.01 -0.01 -0.12 -0.55 8.43 7.73 3jywR1 GLY 134 HA2 -0.01 0.26 0.62 -0.51 4.01 4.37 3jywR1 GLY 134 HA3 -0.02 0.12 0.11 -0.51 4.01 3.70 3jywR1 VAL 135 H -0.01 0.55 0.08 -0.55 8.24 8.32 3jywR1 VAL 135 HA 0.01 0.15 0.61 -0.75 4.13 4.14 3jywR1 VAL 135 HB 0.02 -0.10 0.02 -0.04 2.12 2.02 3jywR1 VAL 135 HG13 0.02 0.02 -0.17 -0.04 0.97 0.79 3jywR1 VAL 135 HG23 0.00 0.02 -0.08 -0.04 0.95 0.84 3jywR1 VAL 136 H 0.02 0.24 0.07 -0.55 8.24 8.02 3jywR1 VAL 136 HA 0.05 0.02 0.33 -0.75 4.13 3.77 3jywR1 VAL 136 HB 0.02 0.01 0.08 -0.04 2.12 2.20 3jywR1 VAL 136 HG13 0.04 0.02 -0.20 -0.04 0.97 0.79 3jywR1 VAL 136 HG23 0.02 0.04 -0.08 -0.04 0.95 0.89 3jywR1 VAL 137 H 0.11 0.37 0.13 -0.55 8.24 8.30 3jywR1 VAL 137 HA 0.04 0.19 0.54 -0.75 4.13 4.15 3jywR1 VAL 137 HB 0.17 0.02 0.13 -0.04 2.12 2.39 3jywR1 VAL 137 HG13 -0.01 0.00 0.03 -0.04 0.97 0.95 3jywR1 VAL 137 HG23 0.14 0.04 -0.04 -0.04 0.95 1.06