============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 14 1.000 94.607 91.516 99.862 -99.200 -91.000 TYR 32 0.840 75.615 95.819 103.140 -99.200 -91.000 PHE 42 1.000 90.741 92.322 112.647 -99.200 -91.000 HIS 62 0.900 85.877 95.352 120.488 -99.200 -91.000 PHE 86 1.000 90.428 80.293 111.885 -99.200 -91.000 HIS 96 0.900 76.413 86.232 116.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fweA1 MET 1 HA -0.02 0.01 0.14 -0.75 4.52 3.90 1fweA1 MET 1 HB2 -0.02 -0.10 -0.07 -0.04 2.15 1.93 1fweA1 MET 1 HB3 -0.02 -0.00 -0.06 -0.04 2.03 1.90 1fweA1 MET 1 HG2 -0.02 0.03 0.02 -0.04 2.63 2.61 1fweA1 MET 1 HG3 -0.02 -0.00 0.02 -0.04 2.56 2.52 1fweA1 MET 1 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.02 1fweA1 GLU 2 H -0.01 0.19 0.07 -0.55 8.60 8.30 1fweA1 GLU 2 HA -0.01 -0.01 0.31 -0.75 4.29 3.84 1fweA1 GLU 2 HB2 -0.01 0.11 -0.15 -0.04 2.09 2.00 1fweA1 GLU 2 HB3 -0.01 -0.04 0.14 -0.04 1.99 2.04 1fweA1 GLU 2 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1fweA1 GLU 2 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1fweA1 LEU 3 H -0.01 0.04 -0.12 -0.55 8.37 7.73 1fweA1 LEU 3 HA -0.01 0.10 0.52 -0.75 4.35 4.20 1fweA1 LEU 3 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.62 1fweA1 LEU 3 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.53 1fweA1 LEU 3 HG -0.02 -0.03 -0.11 -0.04 1.64 1.44 1fweA1 LEU 3 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.80 1fweA1 LEU 3 HD23 -0.03 0.04 -0.10 -0.04 0.89 0.76 1fweA1 THR 4 H -0.01 0.09 0.23 -0.55 8.28 8.05 1fweA1 THR 4 HA -0.00 0.21 0.59 -0.75 4.39 4.43 1fweA1 THR 4 HB -0.00 0.00 0.16 -0.04 4.32 4.44 1fweA1 THR 4 HG23 -0.00 0.07 0.08 -0.04 1.22 1.32 1fweA1 PRO 5 HA 0.00 0.11 0.42 -0.51 4.44 4.46 1fweA1 PRO 5 HB2 0.00 0.01 0.10 -0.04 2.28 2.35 1fweA1 PRO 5 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 1fweA1 PRO 5 HG2 0.00 0.08 0.10 -0.04 2.03 2.16 1fweA1 PRO 5 HG3 0.00 0.09 0.08 -0.04 2.03 2.16 1fweA1 PRO 5 HD2 0.00 0.10 0.23 -0.04 3.68 3.96 1fweA1 PRO 5 HD3 -0.00 0.21 0.22 -0.04 3.65 4.03 1fweA1 ARG 6 H 0.00 0.15 -0.15 -0.55 8.46 7.91 1fweA1 ARG 6 HA 0.00 0.09 0.42 -0.75 4.34 4.10 1fweA1 ARG 6 HB2 0.01 0.05 0.03 -0.04 1.90 1.95 1fweA1 ARG 6 HB3 0.01 0.04 0.07 -0.04 1.80 1.87 1fweA1 ARG 6 HG2 0.00 -0.12 0.01 -0.04 1.67 1.52 1fweA1 ARG 6 HG3 0.00 0.05 -0.13 -0.04 1.67 1.55 1fweA1 ARG 6 HD2 0.01 0.03 -0.03 -0.04 3.22 3.18 1fweA1 ARG 6 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 1fweA1 GLU 7 H -0.01 0.17 -0.29 -0.55 8.60 7.93 1fweA1 GLU 7 HA -0.01 0.11 0.53 -0.75 4.29 4.15 1fweA1 GLU 7 HB2 -0.01 0.03 0.16 -0.04 2.09 2.22 1fweA1 GLU 7 HB3 -0.03 0.06 -0.00 -0.04 1.99 1.98 1fweA1 GLU 7 HG2 -0.02 0.06 0.04 -0.04 2.34 2.37 1fweA1 GLU 7 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.23 1fweA1 LYS 8 H -0.01 0.42 -0.12 -0.55 8.42 8.16 1fweA1 LYS 8 HA -0.01 0.06 0.42 -0.75 4.32 4.04 1fweA1 LYS 8 HB2 -0.00 0.09 0.09 -0.04 1.87 2.01 1fweA1 LYS 8 HB3 0.00 -0.01 -0.01 -0.04 1.79 1.73 1fweA1 LYS 8 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.38 1fweA1 LYS 8 HG3 -0.01 0.03 -0.09 -0.04 1.46 1.35 1fweA1 LYS 8 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.60 1fweA1 LYS 8 HD3 -0.00 0.00 -0.05 -0.04 1.68 1.58 1fweA1 LYS 8 HE2 -0.00 0.11 -0.32 -0.04 2.99 2.74 1fweA1 LYS 8 HE3 -0.00 -0.03 -0.09 -0.04 2.99 2.82 1fweA1 ASP 9 H 0.00 0.45 -0.20 -0.55 8.40 8.11 1fweA1 ASP 9 HA 0.01 0.04 0.46 -0.75 4.63 4.39 1fweA1 ASP 9 HB2 0.01 0.14 0.14 -0.04 2.71 2.96 1fweA1 ASP 9 HB3 0.01 0.08 0.10 -0.04 2.70 2.84 1fweA1 LYS 10 H 0.01 0.43 -0.26 -0.55 8.42 8.04 1fweA1 LYS 10 HA 0.03 -0.01 0.48 -0.75 4.32 4.07 1fweA1 LYS 10 HB2 -0.00 0.15 0.15 -0.04 1.87 2.12 1fweA1 LYS 10 HB3 0.02 -0.05 0.13 -0.04 1.79 1.85 1fweA1 LYS 10 HG2 0.01 0.34 0.20 -0.04 1.46 1.97 1fweA1 LYS 10 HG3 0.00 -0.05 0.07 -0.04 1.46 1.45 1fweA1 LYS 10 HD2 0.02 0.03 0.09 -0.04 1.69 1.78 1fweA1 LYS 10 HD3 0.02 -0.07 0.04 -0.04 1.68 1.62 1fweA1 LYS 10 HE2 0.02 -0.05 0.06 -0.04 2.99 2.97 1fweA1 LYS 10 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 1fweA1 LEU 11 H 0.01 0.35 -0.45 -0.55 8.37 7.74 1fweA1 LEU 11 HA 0.05 0.03 0.50 -0.75 4.35 4.18 1fweA1 LEU 11 HB2 0.01 0.24 0.13 -0.04 1.64 1.99 1fweA1 LEU 11 HB3 0.03 -0.05 0.04 -0.04 1.64 1.62 1fweA1 LEU 11 HG -0.04 0.14 0.04 -0.04 1.64 1.74 1fweA1 LEU 11 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.85 1fweA1 LEU 11 HD23 -0.12 -0.01 0.01 -0.04 0.89 0.73 1fweA1 LEU 12 H 0.04 0.40 -0.37 -0.55 8.37 7.89 1fweA1 LEU 12 HA 0.04 0.04 0.52 -0.75 4.35 4.20 1fweA1 LEU 12 HB2 0.02 0.01 0.16 -0.04 1.64 1.80 1fweA1 LEU 12 HB3 0.03 0.24 0.23 -0.04 1.64 2.10 1fweA1 LEU 12 HG 0.02 -0.04 0.05 -0.04 1.64 1.63 1fweA1 LEU 12 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 1fweA1 LEU 12 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 1fweA1 LEU 13 H 0.05 0.27 -0.07 -0.55 8.37 8.07 1fweA1 LEU 13 HA 0.02 0.01 0.39 -0.75 4.35 4.02 1fweA1 LEU 13 HB2 0.03 -0.00 0.13 -0.04 1.64 1.76 1fweA1 LEU 13 HB3 0.06 0.13 0.18 -0.04 1.64 1.97 1fweA1 LEU 13 HG 0.03 0.01 -0.13 -0.04 1.64 1.51 1fweA1 LEU 13 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 1fweA1 LEU 13 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1fweA1 PHE 14 H 0.19 0.59 -0.08 -0.55 8.34 8.48 1fweA1 PHE 14 HA -0.01 0.02 0.39 -0.75 4.62 4.27 1fweA1 PHE 14 HB2 -0.01 0.05 0.14 -0.04 3.15 3.28 1fweA1 PHE 14 HB3 -0.01 0.06 0.17 -0.04 3.06 3.25 1fweA1 PHE 14 HD2 -0.01 0.03 -0.05 -0.04 7.28 7.20 1fweA1 PHE 14 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 1fweA1 PHE 14 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 1fweA1 THR 15 H 0.16 0.50 -0.27 -0.55 8.28 8.12 1fweA1 THR 15 HA -0.07 -0.00 0.45 -0.75 4.39 4.01 1fweA1 THR 15 HB 0.05 0.10 0.16 -0.04 4.32 4.58 1fweA1 THR 15 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.16 1fweA1 ALA 16 H -0.01 0.58 -0.10 -0.55 8.40 8.33 1fweA1 ALA 16 HA -0.03 -0.01 0.47 -0.75 4.34 4.02 1fweA1 ALA 16 HB3 -0.02 0.03 0.11 -0.04 1.41 1.48 1fweA1 ALA 17 H -0.10 0.50 -0.33 -0.55 8.40 7.93 1fweA1 ALA 17 HA -0.08 -0.04 0.39 -0.75 4.34 3.86 1fweA1 ALA 17 HB3 -0.13 0.09 0.03 -0.04 1.41 1.36 1fweA1 LEU 18 H -0.24 0.41 -0.11 -0.55 8.37 7.88 1fweA1 LEU 18 HA -0.18 0.04 0.45 -0.75 4.35 3.91 1fweA1 LEU 18 HB2 -0.14 0.16 0.17 -0.04 1.64 1.79 1fweA1 LEU 18 HB3 -0.10 -0.04 0.00 -0.04 1.64 1.46 1fweA1 LEU 18 HG -0.68 0.14 0.02 -0.04 1.64 1.09 1fweA1 LEU 18 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1fweA1 LEU 18 HD23 -0.21 -0.01 0.01 -0.04 0.89 0.63 1fweA1 VAL 19 H -0.08 0.40 -0.31 -0.55 8.24 7.70 1fweA1 VAL 19 HA -0.04 0.03 0.41 -0.75 4.13 3.78 1fweA1 VAL 19 HB -0.04 0.21 0.19 -0.04 2.12 2.44 1fweA1 VAL 19 HG13 -0.02 -0.03 -0.06 -0.04 0.97 0.82 1fweA1 VAL 19 HG23 -0.03 0.08 0.08 -0.04 0.95 1.05 1fweA1 ALA 20 H -0.06 0.47 -0.05 -0.55 8.40 8.21 1fweA1 ALA 20 HA -0.03 -0.04 0.41 -0.75 4.34 3.92 1fweA1 ALA 20 HB3 -0.05 0.00 0.13 -0.04 1.41 1.45 1fweA1 GLU 21 H -0.07 0.69 -0.18 -0.55 8.60 8.50 1fweA1 GLU 21 HA -0.04 0.01 0.37 -0.75 4.29 3.87 1fweA1 GLU 21 HB2 -0.07 0.11 0.13 -0.04 2.09 2.22 1fweA1 GLU 21 HB3 -0.07 0.08 0.16 -0.04 1.99 2.12 1fweA1 GLU 21 HG2 -0.03 -0.02 -0.11 -0.04 2.34 2.14 1fweA1 GLU 21 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.28 1fweA1 ARG 22 H -0.04 0.48 -0.25 -0.55 8.46 8.09 1fweA1 ARG 22 HA -0.02 0.05 0.54 -0.75 4.34 4.16 1fweA1 ARG 22 HB2 -0.03 0.16 0.20 -0.04 1.90 2.19 1fweA1 ARG 22 HB3 -0.02 -0.06 -0.02 -0.04 1.80 1.66 1fweA1 ARG 22 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.61 1fweA1 ARG 22 HG3 -0.03 0.05 0.06 -0.04 1.67 1.71 1fweA1 ARG 22 HD2 -0.03 0.04 -0.02 -0.04 3.22 3.17 1fweA1 ARG 22 HD3 -0.02 -0.04 0.00 -0.04 3.22 3.12 1fweA1 ARG 23 H -0.02 0.45 -0.08 -0.55 8.46 8.26 1fweA1 ARG 23 HA -0.01 0.02 0.44 -0.75 4.34 4.03 1fweA1 ARG 23 HB2 -0.02 0.07 0.14 -0.04 1.90 2.04 1fweA1 ARG 23 HB3 -0.01 -0.06 -0.01 -0.04 1.80 1.68 1fweA1 ARG 23 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.60 1fweA1 ARG 23 HG3 -0.02 0.13 0.08 -0.04 1.67 1.82 1fweA1 ARG 23 HD2 -0.02 -0.02 -0.10 -0.04 3.22 3.04 1fweA1 ARG 23 HD3 -0.01 -0.05 -0.03 -0.04 3.22 3.09 1fweA1 LEU 24 H -0.02 0.55 -0.18 -0.55 8.37 8.17 1fweA1 LEU 24 HA -0.02 0.14 0.43 -0.75 4.35 4.15 1fweA1 LEU 24 HB2 -0.03 -0.01 0.11 -0.04 1.64 1.67 1fweA1 LEU 24 HB3 -0.02 0.12 0.15 -0.04 1.64 1.84 1fweA1 LEU 24 HG -0.02 -0.00 -0.15 -0.04 1.64 1.43 1fweA1 LEU 24 HD13 -0.02 -0.00 0.10 -0.04 0.93 0.96 1fweA1 LEU 24 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 1fweA1 ALA 25 H -0.02 0.36 -0.28 -0.55 8.40 7.92 1fweA1 ALA 25 HA -0.01 0.01 0.41 -0.75 4.34 4.00 1fweA1 ALA 25 HB3 -0.01 0.05 0.14 -0.04 1.41 1.55 1fweA1 ARG 26 H -0.01 0.29 -0.36 -0.55 8.46 7.83 1fweA1 ARG 26 HA -0.01 0.04 0.58 -0.75 4.34 4.20 1fweA1 ARG 26 HB2 -0.01 0.12 0.08 -0.04 1.90 2.05 1fweA1 ARG 26 HB3 -0.01 -0.07 0.06 -0.04 1.80 1.74 1fweA1 ARG 26 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.62 1fweA1 ARG 26 HG3 -0.01 0.09 -0.01 -0.04 1.67 1.71 1fweA1 ARG 26 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1fweA1 ARG 26 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.12 1fweA1 GLY 27 H -0.01 0.44 -0.38 -0.55 8.43 7.93 1fweA1 GLY 27 HA2 -0.01 0.06 0.27 -0.51 4.01 3.82 1fweA1 GLY 27 HA3 -0.01 0.06 0.59 -0.51 4.01 4.14 1fweA1 LEU 28 H -0.01 0.35 0.06 -0.55 8.37 8.22 1fweA1 LEU 28 HA -0.00 0.09 0.61 -0.75 4.35 4.30 1fweA1 LEU 28 HB2 -0.01 0.01 -0.12 -0.04 1.64 1.48 1fweA1 LEU 28 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.51 1fweA1 LEU 28 HG -0.01 0.05 -0.10 -0.04 1.64 1.54 1fweA1 LEU 28 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.82 1fweA1 LEU 28 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.78 1fweA1 LYS 29 H -0.00 0.09 0.07 -0.55 8.42 8.03 1fweA1 LYS 29 HA -0.01 0.28 0.47 -0.75 4.32 4.32 1fweA1 LYS 29 HB2 0.00 -0.09 0.03 -0.04 1.87 1.77 1fweA1 LYS 29 HB3 0.00 -0.08 -0.47 -0.04 1.79 1.20 1fweA1 LYS 29 HG2 -0.00 0.12 -0.28 -0.04 1.46 1.25 1fweA1 LYS 29 HG3 -0.00 0.02 -0.11 -0.04 1.46 1.32 1fweA1 LYS 29 HD2 0.00 -0.08 -0.05 -0.04 1.69 1.52 1fweA1 LYS 29 HD3 0.00 -0.04 -0.23 -0.04 1.68 1.37 1fweA1 LYS 29 HE2 0.00 -0.11 -0.01 -0.04 2.99 2.83 1fweA1 LYS 29 HE3 -0.00 0.11 -0.05 -0.04 2.99 3.00 1fweA1 LEU 30 H -0.01 0.62 0.28 -0.55 8.37 8.72 1fweA1 LEU 30 HA -0.01 -0.00 0.41 -0.75 4.35 4.00 1fweA1 LEU 30 HB2 -0.02 0.03 0.09 -0.04 1.64 1.71 1fweA1 LEU 30 HB3 -0.02 -0.14 0.01 -0.04 1.64 1.45 1fweA1 LEU 30 HG -0.02 0.22 0.10 -0.04 1.64 1.91 1fweA1 LEU 30 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.76 1fweA1 LEU 30 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.69 1fweA1 ASN 31 H 0.00 0.04 0.14 -0.55 8.53 8.16 1fweA1 ASN 31 HA 0.04 0.19 0.72 -0.75 4.76 4.96 1fweA1 ASN 31 HB2 0.06 -0.05 0.21 -0.04 2.88 3.05 1fweA1 ASN 31 HB3 0.02 0.12 0.11 -0.04 2.79 3.00 1fweA1 ASN 31 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1fweA1 ASN 31 HD22 0.02 0.08 0.04 -0.04 7.74 7.85 1fweA1 TYR 32 H 0.16 0.16 0.13 -0.55 8.29 8.19 1fweA1 TYR 32 HA -0.01 0.14 0.37 -0.75 4.56 4.31 1fweA1 TYR 32 HB2 -0.00 0.04 0.08 -0.04 3.06 3.14 1fweA1 TYR 32 HB3 -0.00 -0.00 0.17 -0.04 2.98 3.10 1fweA1 TYR 32 HD2 -0.00 -0.00 -0.06 -0.04 7.15 7.05 1fweA1 TYR 32 HE2 -0.00 0.10 -0.06 -0.04 6.85 6.85 1fweA1 PRO 33 HA -0.31 0.11 0.47 -0.51 4.44 4.20 1fweA1 PRO 33 HB2 -0.03 0.07 0.01 -0.04 2.28 2.29 1fweA1 PRO 33 HB3 0.02 0.07 0.10 -0.04 2.02 2.18 1fweA1 PRO 33 HG2 0.02 -0.05 0.06 -0.04 2.03 2.01 1fweA1 PRO 33 HG3 0.06 0.11 0.07 -0.04 2.03 2.22 1fweA1 PRO 33 HD2 0.13 -0.03 0.14 -0.04 3.68 3.87 1fweA1 PRO 33 HD3 0.31 0.18 0.15 -0.04 3.65 4.25 1fweA1 GLU 34 H -0.04 0.07 -0.31 -0.55 8.60 7.78 1fweA1 GLU 34 HA -0.05 0.08 0.31 -0.75 4.29 3.87 1fweA1 GLU 34 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.04 1fweA1 GLU 34 HB3 -0.04 0.06 0.00 -0.04 1.99 1.98 1fweA1 GLU 34 HG2 -0.03 0.06 -0.00 -0.04 2.34 2.33 1fweA1 GLU 34 HG3 -0.02 -0.05 0.02 -0.04 2.34 2.25 1fweA1 SER 35 H -0.08 0.44 -0.25 -0.55 8.46 8.03 1fweA1 SER 35 HA -0.06 0.02 0.39 -0.75 4.49 4.09 1fweA1 SER 35 HB2 -0.08 0.13 0.09 -0.04 3.95 4.04 1fweA1 SER 35 HB3 -0.06 -0.01 -0.13 -0.04 3.93 3.69 1fweA1 VAL 36 H -0.24 0.50 -0.10 -0.55 8.24 7.85 1fweA1 VAL 36 HA -0.12 0.04 0.40 -0.75 4.13 3.69 1fweA1 VAL 36 HB -0.29 0.06 0.15 -0.04 2.12 1.99 1fweA1 VAL 36 HG13 -0.11 -0.02 -0.07 -0.04 0.97 0.73 1fweA1 VAL 36 HG23 -0.46 0.04 0.03 -0.04 0.95 0.51 1fweA1 ALA 37 H -0.11 0.60 -0.18 -0.55 8.40 8.16 1fweA1 ALA 37 HA -0.04 -0.01 0.38 -0.75 4.34 3.91 1fweA1 ALA 37 HB3 -0.06 0.01 -0.04 -0.04 1.41 1.28 1fweA1 LEU 38 H -0.06 0.57 -0.11 -0.55 8.37 8.22 1fweA1 LEU 38 HA -0.03 0.01 0.43 -0.75 4.35 4.00 1fweA1 LEU 38 HB2 -0.05 0.03 0.09 -0.04 1.64 1.68 1fweA1 LEU 38 HB3 -0.05 0.06 0.10 -0.04 1.64 1.70 1fweA1 LEU 38 HG -0.04 -0.01 -0.17 -0.04 1.64 1.38 1fweA1 LEU 38 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 1fweA1 LEU 38 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.71 1fweA1 ILE 39 H -0.04 0.54 -0.05 -0.55 8.25 8.15 1fweA1 ILE 39 HA 0.00 0.05 0.42 -0.75 4.18 3.90 1fweA1 ILE 39 HB -0.02 0.05 0.07 -0.04 1.89 1.94 1fweA1 ILE 39 HG12 -0.09 -0.05 0.01 -0.04 1.49 1.32 1fweA1 ILE 39 HG13 -0.06 0.09 0.07 -0.04 1.21 1.27 1fweA1 ILE 39 HG23 -0.00 -0.00 -0.03 -0.04 0.93 0.85 1fweA1 ILE 39 HD13 -0.05 0.00 -0.11 -0.04 0.88 0.67 1fweA1 SER 40 H 0.00 0.49 -0.24 -0.55 8.46 8.17 1fweA1 SER 40 HA 0.04 0.00 0.34 -0.75 4.49 4.13 1fweA1 SER 40 HB2 -0.00 0.12 0.16 -0.04 3.95 4.18 1fweA1 SER 40 HB3 0.01 -0.10 -0.02 -0.04 3.93 3.78 1fweA1 ALA 41 H 0.03 0.63 -0.09 -0.55 8.40 8.42 1fweA1 ALA 41 HA 0.05 -0.04 0.35 -0.75 4.34 3.95 1fweA1 ALA 41 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1fweA1 PHE 42 H 0.18 0.40 -0.46 -0.55 8.34 7.90 1fweA1 PHE 42 HA -0.00 0.01 0.44 -0.75 4.62 4.31 1fweA1 PHE 42 HB2 -0.01 0.03 0.09 -0.04 3.15 3.22 1fweA1 PHE 42 HB3 -0.01 0.22 0.18 -0.04 3.06 3.40 1fweA1 PHE 42 HD2 -0.00 0.04 -0.08 -0.04 7.28 7.20 1fweA1 PHE 42 HE2 0.02 -0.04 -0.18 -0.04 7.38 7.13 1fweA1 PHE 42 HZ 0.03 -0.02 -0.12 -0.04 7.32 7.17 1fweA1 ILE 43 H 0.13 0.47 -0.17 -0.55 8.25 8.13 1fweA1 ILE 43 HA -0.15 -0.01 0.36 -0.75 4.18 3.64 1fweA1 ILE 43 HB 0.05 0.17 0.11 -0.04 1.89 2.17 1fweA1 ILE 43 HG12 0.13 -0.06 -0.05 -0.04 1.49 1.47 1fweA1 ILE 43 HG13 0.24 0.15 0.04 -0.04 1.21 1.59 1fweA1 ILE 43 HG23 0.05 -0.03 -0.20 -0.04 0.93 0.72 1fweA1 ILE 43 HD13 0.07 -0.02 -0.14 -0.04 0.88 0.75 1fweA1 MET 44 H -0.02 0.47 -0.19 -0.55 8.47 8.17 1fweA1 MET 44 HA -0.12 -0.01 0.27 -0.75 4.52 3.90 1fweA1 MET 44 HB2 0.00 0.14 0.09 -0.04 2.15 2.34 1fweA1 MET 44 HB3 -0.04 -0.06 0.03 -0.04 2.03 1.93 1fweA1 MET 44 HG2 -0.01 -0.02 -0.08 -0.04 2.63 2.48 1fweA1 MET 44 HG3 0.01 0.18 -0.03 -0.04 2.56 2.69 1fweA1 MET 44 HE3 0.08 0.01 -0.01 -0.04 2.10 2.14 1fweA1 GLU 45 H -0.11 0.43 -0.37 -0.55 8.60 8.00 1fweA1 GLU 45 HA -0.10 0.03 0.48 -0.75 4.29 3.94 1fweA1 GLU 45 HB2 -0.16 0.16 0.10 -0.04 2.09 2.15 1fweA1 GLU 45 HB3 -0.09 -0.05 0.02 -0.04 1.99 1.83 1fweA1 GLU 45 HG2 0.02 0.25 0.07 -0.04 2.34 2.64 1fweA1 GLU 45 HG3 0.03 -0.03 0.00 -0.04 2.34 2.31 1fweA1 GLY 46 H -0.32 0.44 -0.20 -0.55 8.43 7.81 1fweA1 GLY 46 HA2 -0.23 0.01 0.40 -0.51 4.01 3.68 1fweA1 GLY 46 HA3 -0.28 0.05 0.30 -0.51 4.01 3.57 1fweA1 ALA 47 H -0.35 0.47 -0.28 -0.55 8.40 7.69 1fweA1 ALA 47 HA -0.71 0.08 0.37 -0.75 4.34 3.32 1fweA1 ALA 47 HB3 -1.12 0.03 -0.14 -0.04 1.41 0.13 1fweA1 ARG 48 H -0.23 0.33 -0.21 -0.55 8.46 7.80 1fweA1 ARG 48 HA -0.13 0.09 0.48 -0.75 4.34 4.02 1fweA1 ARG 48 HB2 -0.11 -0.00 0.14 -0.04 1.90 1.88 1fweA1 ARG 48 HB3 -0.11 0.09 0.15 -0.04 1.80 1.90 1fweA1 ARG 48 HG2 -0.07 -0.06 0.01 -0.04 1.67 1.52 1fweA1 ARG 48 HG3 -0.07 0.01 -0.08 -0.04 1.67 1.49 1fweA1 ARG 48 HD2 -0.07 0.06 0.13 -0.04 3.22 3.30 1fweA1 ARG 48 HD3 -0.07 -0.04 0.05 -0.04 3.22 3.12 1fweA1 ASP 49 H -0.14 0.37 -0.37 -0.55 8.40 7.71 1fweA1 ASP 49 HA -0.06 0.04 0.51 -0.75 4.63 4.36 1fweA1 ASP 49 HB2 -0.10 0.13 0.14 -0.04 2.71 2.84 1fweA1 ASP 49 HB3 -0.05 -0.09 0.03 -0.04 2.70 2.56 1fweA1 GLY 50 H -0.11 0.26 -0.37 -0.55 8.43 7.66 1fweA1 GLY 50 HA2 0.01 0.02 0.30 -0.51 4.01 3.84 1fweA1 GLY 50 HA3 0.00 0.10 0.65 -0.51 4.01 4.24 1fweA1 LYS 51 H -0.04 0.46 0.05 -0.55 8.42 8.33 1fweA1 LYS 51 HA 0.05 0.02 0.50 -0.75 4.32 4.13 1fweA1 LYS 51 HB2 -0.01 0.02 -0.05 -0.04 1.87 1.79 1fweA1 LYS 51 HB3 0.05 -0.09 -0.01 -0.04 1.79 1.70 1fweA1 LYS 51 HG2 0.00 0.00 -0.04 -0.04 1.46 1.39 1fweA1 LYS 51 HG3 -0.05 0.10 0.01 -0.04 1.46 1.49 1fweA1 LYS 51 HD2 -0.06 -0.02 -0.03 -0.04 1.69 1.54 1fweA1 LYS 51 HD3 0.02 -0.07 -0.05 -0.04 1.68 1.54 1fweA1 LYS 51 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 1fweA1 LYS 51 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 1fweA1 SER 52 H 0.08 0.06 0.16 -0.55 8.46 8.21 1fweA1 SER 52 HA 0.11 0.19 0.47 -0.75 4.49 4.50 1fweA1 SER 52 HB2 0.01 -0.05 0.16 -0.04 3.95 4.02 1fweA1 SER 52 HB3 0.04 0.15 0.14 -0.04 3.93 4.22 1fweA1 VAL 53 H -0.13 0.19 0.15 -0.55 8.24 7.90 1fweA1 VAL 53 HA 0.02 0.14 0.38 -0.75 4.13 3.91 1fweA1 VAL 53 HB -0.15 -0.06 0.16 -0.04 2.12 2.03 1fweA1 VAL 53 HG13 -0.06 0.02 -0.06 -0.04 0.97 0.83 1fweA1 VAL 53 HG23 -0.57 0.02 -0.01 -0.04 0.95 0.35 1fweA1 ALA 54 H -0.01 0.07 -0.09 -0.55 8.40 7.83 1fweA1 ALA 54 HA 0.02 0.12 0.34 -0.75 4.34 4.07 1fweA1 ALA 54 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1fweA1 SER 55 H 0.05 0.03 -0.31 -0.55 8.46 7.68 1fweA1 SER 55 HA 0.06 0.09 0.41 -0.75 4.49 4.30 1fweA1 SER 55 HB2 0.07 0.08 0.05 -0.04 3.95 4.10 1fweA1 SER 55 HB3 0.06 0.04 0.02 -0.04 3.93 4.01 1fweA1 LEU 56 H 0.09 0.48 -0.20 -0.55 8.37 8.20 1fweA1 LEU 56 HA 0.12 -0.00 0.40 -0.75 4.35 4.11 1fweA1 LEU 56 HB2 0.14 0.10 0.07 -0.04 1.64 1.91 1fweA1 LEU 56 HB3 0.10 -0.03 -0.01 -0.04 1.64 1.66 1fweA1 LEU 56 HG 0.10 0.05 -0.13 -0.04 1.64 1.62 1fweA1 LEU 56 HD13 0.13 -0.00 -0.22 -0.04 0.93 0.80 1fweA1 LEU 56 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.71 1fweA1 MET 57 H 0.07 0.48 -0.22 -0.55 8.47 8.25 1fweA1 MET 57 HA 0.04 0.03 0.29 -0.75 4.52 4.13 1fweA1 MET 57 HB2 0.05 0.13 0.11 -0.04 2.15 2.40 1fweA1 MET 57 HB3 0.06 -0.02 0.08 -0.04 2.03 2.11 1fweA1 MET 57 HG2 0.03 0.07 0.12 -0.04 2.63 2.81 1fweA1 MET 57 HG3 0.03 0.22 0.05 -0.04 2.56 2.82 1fweA1 MET 57 HE3 0.02 -0.02 0.06 -0.04 2.10 2.13 1fweA1 GLU 58 H 0.07 0.26 -0.46 -0.55 8.60 7.93 1fweA1 GLU 58 HA 0.03 0.14 0.74 -0.75 4.29 4.44 1fweA1 GLU 58 HB2 0.07 -0.02 0.06 -0.04 2.09 2.16 1fweA1 GLU 58 HB3 0.09 0.10 0.18 -0.04 1.99 2.31 1fweA1 GLU 58 HG2 0.10 -0.05 -0.02 -0.04 2.34 2.33 1fweA1 GLU 58 HG3 0.18 0.01 -0.25 -0.04 2.34 2.23 1fweA1 GLU 59 H 0.13 0.57 0.15 -0.55 8.60 8.90 1fweA1 GLU 59 HA 0.25 0.05 0.37 -0.75 4.29 4.20 1fweA1 GLU 59 HB2 0.26 -0.00 0.07 -0.04 2.09 2.38 1fweA1 GLU 59 HB3 0.39 -0.01 -0.03 -0.04 1.99 2.29 1fweA1 GLU 59 HG2 0.17 -0.01 0.01 -0.04 2.34 2.47 1fweA1 GLU 59 HG3 0.14 0.12 0.05 -0.04 2.34 2.60 1fweA1 GLY 60 H 0.13 0.59 -0.26 -0.55 8.43 8.34 1fweA1 GLY 60 HA2 0.08 -0.02 0.31 -0.51 4.01 3.88 1fweA1 GLY 60 HA3 0.08 0.07 0.23 -0.51 4.01 3.88 1fweA1 ARG 61 H -0.16 0.42 -0.56 -0.55 8.46 7.61 1fweA1 ARG 61 HA -0.15 0.15 0.66 -0.75 4.34 4.25 1fweA1 ARG 61 HB2 -0.54 0.03 0.07 -0.04 1.90 1.42 1fweA1 ARG 61 HB3 -0.22 0.03 0.17 -0.04 1.80 1.73 1fweA1 ARG 61 HG2 -0.07 -0.04 -0.15 -0.04 1.67 1.37 1fweA1 ARG 61 HG3 -0.09 0.04 0.04 -0.04 1.67 1.61 1fweA1 ARG 61 HD2 0.00 -0.06 0.09 -0.04 3.22 3.21 1fweA1 ARG 61 HD3 -0.07 -0.09 0.09 -0.04 3.22 3.11 1fweA1 HIS 62 H -0.15 0.43 -0.44 -0.55 8.41 7.70 1fweA1 HIS 62 HA -0.05 0.16 0.86 -0.75 4.63 4.84 1fweA1 HIS 62 HB2 -0.05 0.09 0.07 -0.04 3.26 3.33 1fweA1 HIS 62 HB3 -0.04 -0.08 0.14 -0.04 3.20 3.18 1fweA1 HIS 62 HD2 0.02 -0.05 -0.11 -0.04 6.97 6.78 1fweA1 HIS 62 HE1 0.00 -0.05 -0.05 -0.04 7.75 7.61 1fweA1 VAL 63 H -0.16 0.27 -0.10 -0.55 8.24 7.70 1fweA1 VAL 63 HA -0.26 0.11 0.61 -0.75 4.13 3.83 1fweA1 VAL 63 HB -0.20 0.02 0.09 -0.04 2.12 1.98 1fweA1 VAL 63 HG13 -0.24 -0.02 -0.12 -0.04 0.97 0.55 1fweA1 VAL 63 HG23 -0.75 0.01 0.02 -0.04 0.95 0.18 1fweA1 LEU 64 H -0.09 0.28 -0.01 -0.55 8.37 8.00 1fweA1 LEU 64 HA -0.05 0.17 0.86 -0.75 4.35 4.59 1fweA1 LEU 64 HB2 -0.05 -0.01 -0.06 -0.04 1.64 1.48 1fweA1 LEU 64 HB3 -0.04 0.03 -0.11 -0.04 1.64 1.49 1fweA1 LEU 64 HG -0.08 -0.01 -0.43 -0.04 1.64 1.09 1fweA1 LEU 64 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 1fweA1 LEU 64 HD23 -0.04 0.03 -0.01 -0.04 0.89 0.82 1fweA1 THR 65 H -0.02 0.17 0.12 -0.55 8.28 8.01 1fweA1 THR 65 HA -0.00 0.13 0.91 -0.75 4.39 4.67 1fweA1 THR 65 HB 0.00 -0.05 0.15 -0.04 4.32 4.38 1fweA1 THR 65 HG23 0.01 0.06 -0.10 -0.04 1.22 1.15 1fweA1 ARG 66 H 0.00 0.10 0.14 -0.55 8.46 8.15 1fweA1 ARG 66 HA 0.00 0.10 0.31 -0.75 4.34 4.00 1fweA1 ARG 66 HB2 0.00 0.05 0.07 -0.04 1.90 1.98 1fweA1 ARG 66 HB3 0.00 0.05 0.08 -0.04 1.80 1.89 1fweA1 ARG 66 HG2 0.00 0.01 -0.10 -0.04 1.67 1.55 1fweA1 ARG 66 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 1fweA1 ARG 66 HD2 0.00 0.03 -0.01 -0.04 3.22 3.20 1fweA1 ARG 66 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 1fweA1 GLU 67 H -0.00 0.01 -0.36 -0.55 8.60 7.71 1fweA1 GLU 67 HA -0.00 0.18 0.57 -0.75 4.29 4.29 1fweA1 GLU 67 HB2 -0.00 0.05 0.10 -0.04 2.09 2.20 1fweA1 GLU 67 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.98 1fweA1 GLU 67 HG2 -0.00 -0.03 -0.12 -0.04 2.34 2.15 1fweA1 GLU 67 HG3 -0.00 0.05 -0.07 -0.04 2.34 2.28 1fweA1 GLN 68 H -0.01 0.44 -0.33 -0.55 8.47 8.03 1fweA1 GLN 68 HA -0.01 0.24 0.82 -0.75 4.36 4.66 1fweA1 GLN 68 HB2 -0.02 -0.01 0.13 -0.04 2.15 2.21 1fweA1 GLN 68 HB3 -0.02 0.02 0.20 -0.04 2.02 2.18 1fweA1 GLN 68 HG2 -0.01 0.11 -0.02 -0.04 2.40 2.43 1fweA1 GLN 68 HG3 -0.01 -0.14 -0.14 -0.04 2.39 2.06 1fweA1 GLN 68 HE21 -0.03 0.08 0.04 -0.04 6.97 7.02 1fweA1 GLN 68 HE22 -0.02 0.04 0.02 -0.04 7.69 7.69 1fweA1 VAL 69 H -0.00 0.33 -0.27 -0.55 8.24 7.74 1fweA1 VAL 69 HA -0.00 0.07 0.87 -0.75 4.13 4.31 1fweA1 VAL 69 HB 0.01 0.04 0.02 -0.04 2.12 2.15 1fweA1 VAL 69 HG13 -0.01 -0.03 -0.28 -0.04 0.97 0.61 1fweA1 VAL 69 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 1fweA1 MET 70 H 0.01 0.66 0.08 -0.55 8.47 8.67 1fweA1 MET 70 HA 0.01 0.05 0.40 -0.75 4.52 4.22 1fweA1 MET 70 HB2 0.02 -0.08 0.04 -0.04 2.15 2.10 1fweA1 MET 70 HB3 0.01 -0.01 0.07 -0.04 2.03 2.06 1fweA1 MET 70 HG2 0.01 -0.00 -0.02 -0.04 2.63 2.57 1fweA1 MET 70 HG3 0.01 0.21 -0.33 -0.04 2.56 2.41 1fweA1 MET 70 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 1fweA1 GLU 71 H 0.01 0.10 0.17 -0.55 8.60 8.33 1fweA1 GLU 71 HA 0.01 0.10 0.43 -0.75 4.29 4.07 1fweA1 GLU 71 HB2 0.00 0.06 0.14 -0.04 2.09 2.25 1fweA1 GLU 71 HB3 0.00 -0.02 0.14 -0.04 1.99 2.07 1fweA1 GLU 71 HG2 0.00 0.01 -0.25 -0.04 2.34 2.06 1fweA1 GLU 71 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 1fweA1 GLY 72 H 0.01 0.17 0.13 -0.55 8.43 8.19 1fweA1 GLY 72 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 1fweA1 GLY 72 HA3 0.00 0.17 0.61 -0.51 4.01 4.28 1fweA1 VAL 73 H 0.03 0.40 -0.74 -0.55 8.24 7.37 1fweA1 VAL 73 HA 0.08 -0.02 0.22 -0.75 4.13 3.65 1fweA1 VAL 73 HB 0.03 0.25 -0.02 -0.04 2.12 2.35 1fweA1 VAL 73 HG13 0.07 -0.00 -0.30 -0.04 0.97 0.70 1fweA1 VAL 73 HG23 0.06 -0.01 -0.11 -0.04 0.95 0.86 1fweA1 PRO 74 HA 0.03 0.08 0.30 -0.51 4.44 4.33 1fweA1 PRO 74 HB2 0.01 -0.02 -0.05 -0.04 2.28 2.19 1fweA1 PRO 74 HB3 0.01 0.19 -0.05 -0.04 2.02 2.14 1fweA1 PRO 74 HG2 0.01 0.04 -0.02 -0.04 2.03 2.02 1fweA1 PRO 74 HG3 0.01 0.02 -0.08 -0.04 2.03 1.94 1fweA1 PRO 74 HD2 0.02 -0.08 -0.14 -0.04 3.68 3.43 1fweA1 PRO 74 HD3 0.02 0.29 0.02 -0.04 3.65 3.94 1fweA1 GLU 75 H 0.02 0.13 -0.41 -0.55 8.60 7.80 1fweA1 GLU 75 HA 0.02 0.09 0.41 -0.75 4.29 4.06 1fweA1 GLU 75 HB2 0.01 0.12 0.07 -0.04 2.09 2.25 1fweA1 GLU 75 HB3 0.01 -0.02 0.02 -0.04 1.99 1.95 1fweA1 GLU 75 HG2 0.00 -0.02 0.01 -0.04 2.34 2.30 1fweA1 GLU 75 HG3 0.01 0.03 -0.01 -0.04 2.34 2.34 1fweA1 MET 76 H 0.04 0.40 -0.19 -0.55 8.47 8.17 1fweA1 MET 76 HA -0.01 0.04 0.60 -0.75 4.52 4.39 1fweA1 MET 76 HB2 0.12 0.12 0.09 -0.04 2.15 2.44 1fweA1 MET 76 HB3 -0.16 -0.09 0.09 -0.04 2.03 1.84 1fweA1 MET 76 HG2 -0.10 -0.04 -0.01 -0.04 2.63 2.44 1fweA1 MET 76 HG3 -0.02 0.18 -0.07 -0.04 2.56 2.62 1fweA1 MET 76 HE3 -0.33 -0.01 0.00 -0.04 2.10 1.72 1fweA1 ILE 77 H 0.07 0.33 -0.51 -0.55 8.25 7.60 1fweA1 ILE 77 HA 0.12 0.19 0.99 -0.75 4.18 4.73 1fweA1 ILE 77 HB 0.05 0.03 0.11 -0.04 1.89 2.03 1fweA1 ILE 77 HG12 0.17 0.03 -0.16 -0.04 1.49 1.49 1fweA1 ILE 77 HG13 0.23 0.01 -0.30 -0.04 1.21 1.12 1fweA1 ILE 77 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.76 1fweA1 ILE 77 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.64 1fweA1 PRO 78 HA 0.04 0.08 0.49 -0.51 4.44 4.54 1fweA1 PRO 78 HB2 0.05 -0.04 0.02 -0.04 2.28 2.27 1fweA1 PRO 78 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 1fweA1 PRO 78 HG2 0.04 -0.01 0.06 -0.04 2.03 2.08 1fweA1 PRO 78 HG3 0.04 0.01 0.04 -0.04 2.03 2.08 1fweA1 PRO 78 HD2 0.07 0.19 0.15 -0.04 3.68 4.05 1fweA1 PRO 78 HD3 0.04 0.20 -0.19 -0.04 3.65 3.66 1fweA1 ASP 79 H 0.03 0.28 -0.14 -0.55 8.40 8.02 1fweA1 ASP 79 HA -0.03 0.24 0.51 -0.75 4.63 4.60 1fweA1 ASP 79 HB2 -0.18 -0.01 -0.02 -0.04 2.71 2.46 1fweA1 ASP 79 HB3 -0.00 0.06 0.10 -0.04 2.70 2.81 1fweA1 ILE 80 H -0.08 0.56 0.30 -0.55 8.25 8.48 1fweA1 ILE 80 HA -0.02 0.13 0.82 -0.75 4.18 4.35 1fweA1 ILE 80 HB -0.03 0.01 0.07 -0.04 1.89 1.91 1fweA1 ILE 80 HG12 -0.04 0.00 0.06 -0.04 1.49 1.47 1fweA1 ILE 80 HG13 -0.02 0.02 -0.40 -0.04 1.21 0.77 1fweA1 ILE 80 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.69 1fweA1 ILE 80 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.72 1fweA1 GLN 81 H -0.01 0.23 0.17 -0.55 8.47 8.31 1fweA1 GLN 81 HA -0.02 0.45 1.14 -0.75 4.36 5.18 1fweA1 GLN 81 HB2 -0.00 -0.02 0.04 -0.04 2.15 2.12 1fweA1 GLN 81 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.94 1fweA1 GLN 81 HG2 -0.06 0.02 -0.11 -0.04 2.40 2.21 1fweA1 GLN 81 HG3 -0.04 -0.10 -0.45 -0.04 2.39 1.76 1fweA1 GLN 81 HE21 0.01 0.00 -0.07 -0.04 6.97 6.87 1fweA1 GLN 81 HE22 -0.00 0.01 -0.11 -0.04 7.69 7.55 1fweA1 VAL 82 H 0.02 0.52 0.32 -0.55 8.24 8.56 1fweA1 VAL 82 HA 0.02 0.05 0.60 -0.75 4.13 4.05 1fweA1 VAL 82 HB 0.02 0.08 -0.11 -0.04 2.12 2.07 1fweA1 VAL 82 HG13 0.04 0.02 -0.11 -0.04 0.97 0.87 1fweA1 VAL 82 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 1fweA1 GLU 83 H 0.03 0.18 0.20 -0.55 8.60 8.46 1fweA1 GLU 83 HA 0.11 0.35 1.13 -0.75 4.29 5.12 1fweA1 GLU 83 HB2 0.04 -0.05 0.03 -0.04 2.09 2.07 1fweA1 GLU 83 HB3 0.06 0.02 -0.02 -0.04 1.99 2.01 1fweA1 GLU 83 HG2 0.04 0.01 -0.17 -0.04 2.34 2.18 1fweA1 GLU 83 HG3 0.03 -0.06 -0.19 -0.04 2.34 2.08 1fweA1 ALA 84 H 0.19 0.43 0.33 -0.55 8.40 8.81 1fweA1 ALA 84 HA 0.00 0.09 0.61 -0.75 4.34 4.29 1fweA1 ALA 84 HB3 -0.13 0.04 -0.10 -0.04 1.41 1.18 1fweA1 THR 85 H -0.04 0.16 0.07 -0.55 8.28 7.92 1fweA1 THR 85 HA 0.09 0.05 0.55 -0.75 4.39 4.32 1fweA1 THR 85 HB -0.03 0.02 0.14 -0.04 4.32 4.41 1fweA1 THR 85 HG23 0.02 0.02 -0.13 -0.04 1.22 1.09 1fweA1 PHE 86 H 0.36 0.57 0.19 -0.55 8.34 8.91 1fweA1 PHE 86 HA -0.02 0.26 0.60 -0.75 4.62 4.71 1fweA1 PHE 86 HB2 -0.01 0.18 0.04 -0.04 3.15 3.32 1fweA1 PHE 86 HB3 -0.01 -0.07 0.09 -0.04 3.06 3.03 1fweA1 PHE 86 HD2 -0.01 0.13 0.04 -0.04 7.28 7.39 1fweA1 PHE 86 HE2 -0.02 0.08 -0.19 -0.04 7.38 7.21 1fweA1 PHE 86 HZ -0.02 -0.02 -0.17 -0.04 7.32 7.07 1fweA1 PRO 87 HA 0.03 0.09 0.43 -0.51 4.44 4.49 1fweA1 PRO 87 HB2 0.06 -0.03 0.05 -0.04 2.28 2.32 1fweA1 PRO 87 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1fweA1 PRO 87 HG2 0.05 0.07 0.11 -0.04 2.03 2.22 1fweA1 PRO 87 HG3 0.02 0.12 0.07 -0.04 2.03 2.19 1fweA1 PRO 87 HD2 0.22 0.04 0.17 -0.04 3.68 4.06 1fweA1 PRO 87 HD3 0.05 0.33 0.24 -0.04 3.65 4.23 1fweA1 ASP 88 H 0.11 0.08 -0.37 -0.55 8.40 7.68 1fweA1 ASP 88 HA 0.03 0.20 0.78 -0.75 4.63 4.89 1fweA1 ASP 88 HB2 0.01 -0.00 0.16 -0.04 2.71 2.83 1fweA1 ASP 88 HB3 0.02 -0.00 -0.00 -0.04 2.70 2.67 1fweA1 GLY 89 H 0.07 0.45 -0.46 -0.55 8.43 7.94 1fweA1 GLY 89 HA2 0.05 0.00 0.28 -0.51 4.01 3.83 1fweA1 GLY 89 HA3 0.03 0.14 0.65 -0.51 4.01 4.32 1fweA1 SER 90 H 0.04 0.08 0.15 -0.55 8.46 8.19 1fweA1 SER 90 HA 0.15 0.29 0.65 -0.75 4.49 4.82 1fweA1 SER 90 HB2 0.03 -0.01 0.10 -0.04 3.95 4.03 1fweA1 SER 90 HB3 0.06 0.00 -0.05 -0.04 3.93 3.89 1fweA1 LYS 91 H 0.24 0.42 0.40 -0.55 8.42 8.93 1fweA1 LYS 91 HA -0.05 0.16 0.83 -0.75 4.32 4.51 1fweA1 LYS 91 HB2 -0.76 -0.01 -0.02 -0.04 1.87 1.04 1fweA1 LYS 91 HB3 -0.34 -0.01 0.06 -0.04 1.79 1.46 1fweA1 LYS 91 HG2 -0.16 0.11 -0.48 -0.04 1.46 0.90 1fweA1 LYS 91 HG3 -0.61 -0.08 -0.09 -0.04 1.46 0.64 1fweA1 LYS 91 HD2 -0.17 -0.08 0.00 -0.04 1.69 1.40 1fweA1 LYS 91 HD3 -0.09 0.13 0.08 -0.04 1.68 1.75 1fweA1 LYS 91 HE2 -0.04 0.09 -0.35 -0.04 2.99 2.66 1fweA1 LYS 91 HE3 -0.10 -0.10 -0.11 -0.04 2.99 2.64 1fweA1 LEU 92 H -0.05 0.18 0.16 -0.55 8.37 8.11 1fweA1 LEU 92 HA 0.05 0.18 0.83 -0.75 4.35 4.66 1fweA1 LEU 92 HB2 0.01 -0.01 -0.05 -0.04 1.64 1.56 1fweA1 LEU 92 HB3 -0.01 -0.02 0.11 -0.04 1.64 1.68 1fweA1 LEU 92 HG -0.00 -0.02 -0.50 -0.04 1.64 1.08 1fweA1 LEU 92 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 1fweA1 LEU 92 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 1fweA1 VAL 93 H 0.06 0.61 0.30 -0.55 8.24 8.65 1fweA1 VAL 93 HA 0.02 0.15 1.00 -0.75 4.13 4.54 1fweA1 VAL 93 HB 0.09 0.04 0.12 -0.04 2.12 2.33 1fweA1 VAL 93 HG13 0.06 0.01 -0.25 -0.04 0.97 0.74 1fweA1 VAL 93 HG23 0.23 -0.01 -0.16 -0.04 0.95 0.97 1fweA1 THR 94 H -0.02 0.21 0.11 -0.55 8.28 8.03 1fweA1 THR 94 HA -0.09 0.28 1.02 -0.75 4.39 4.85 1fweA1 THR 94 HB -0.12 -0.02 0.08 -0.04 4.32 4.23 1fweA1 THR 94 HG23 -0.39 0.00 -0.19 -0.04 1.22 0.60 1fweA1 VAL 95 H -0.12 0.70 0.26 -0.55 8.24 8.53 1fweA1 VAL 95 HA -0.05 0.22 0.93 -0.75 4.13 4.47 1fweA1 VAL 95 HB -0.04 -0.10 0.13 -0.04 2.12 2.07 1fweA1 VAL 95 HG13 -0.02 0.08 -0.25 -0.04 0.97 0.73 1fweA1 VAL 95 HG23 0.02 0.01 -0.17 -0.04 0.95 0.78 1fweA1 HIS 96 H 0.03 0.21 0.09 -0.55 8.41 8.19 1fweA1 HIS 96 HA 0.00 0.11 0.86 -0.75 4.63 4.85 1fweA1 HIS 96 HB2 -0.00 0.01 0.08 -0.04 3.26 3.31 1fweA1 HIS 96 HB3 -0.00 0.04 0.04 -0.04 3.20 3.24 1fweA1 HIS 96 HD2 0.00 0.05 0.00 -0.04 6.97 6.98 1fweA1 HIS 96 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.62 1fweA1 ASN 97 H 0.07 0.72 0.28 -0.55 8.53 9.06 1fweA1 ASN 97 HA 0.03 0.11 0.33 -0.75 4.76 4.48 1fweA1 ASN 97 HB2 0.03 0.03 -0.05 -0.04 2.88 2.85 1fweA1 ASN 97 HB3 0.02 -0.00 0.13 -0.04 2.79 2.90 1fweA1 ASN 97 HD21 0.02 -0.04 0.01 -0.04 7.03 6.98 1fweA1 ASN 97 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.66 1fweA1 PRO 98 HA -0.06 0.07 0.27 -0.51 4.44 4.21 1fweA1 PRO 98 HB2 -0.05 0.01 -0.12 -0.04 2.28 2.09 1fweA1 PRO 98 HB3 -0.04 -0.03 -0.15 -0.04 2.02 1.76 1fweA1 PRO 98 HG2 -0.02 -0.01 -0.07 -0.04 2.03 1.89 1fweA1 PRO 98 HG3 -0.02 -0.04 -0.17 -0.04 2.03 1.76 1fweA1 PRO 98 HD2 0.01 0.29 -0.05 -0.04 3.68 3.89 1fweA1 PRO 98 HD3 -0.01 0.14 -0.29 -0.04 3.65 3.45 1fweA1 ILE 99 H -0.01 0.17 -0.26 -0.55 8.25 7.60 1fweA1 ILE 99 HA -0.03 0.37 0.99 -0.75 4.18 4.76 1fweA1 ILE 99 HB -0.00 -0.00 -0.01 -0.04 1.89 1.84 1fweA1 ILE 99 HG12 -0.03 0.06 -0.24 -0.04 1.49 1.24 1fweA1 ILE 99 HG13 -0.02 -0.03 -0.25 -0.04 1.21 0.86 1fweA1 ILE 99 HG23 -0.01 -0.02 -0.47 -0.04 0.93 0.39 1fweA1 ILE 99 HD13 -0.01 -0.01 -0.22 -0.04 0.88 0.60 1fweA1 ILE 100 H -0.01 0.20 0.12 -0.55 8.25 8.00 1fweA1 ILE 100 HA 0.00 0.17 0.56 -0.75 4.18 4.17 1fweA1 ILE 100 HB 0.01 -0.06 0.06 -0.04 1.89 1.87 1fweA1 ILE 100 HG12 -0.02 0.15 -0.14 -0.04 1.49 1.44 1fweA1 ILE 100 HG13 0.02 -0.08 0.08 -0.04 1.21 1.19 1fweA1 ILE 100 HG23 0.00 0.04 -0.16 -0.04 0.93 0.78 1fweA1 ILE 100 HD13 0.01 0.02 0.00 -0.04 0.88 0.87