============================================================================= 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 94.621 91.558 99.807 -99.200 -91.000 TYR 32 0.840 75.732 95.754 103.207 -99.200 -91.000 PHE 42 1.000 90.793 92.262 112.852 -99.200 -91.000 HIS 62 0.900 85.826 95.396 120.639 -99.200 -91.000 PHE 86 1.000 90.651 80.311 111.959 -99.200 -91.000 HIS 96 0.900 76.394 86.099 116.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fwfA1 MET 1 HA -0.02 0.01 0.16 -0.75 4.52 3.92 1fwfA1 MET 1 HB2 -0.02 -0.10 -0.04 -0.04 2.15 1.95 1fwfA1 MET 1 HB3 -0.02 -0.00 -0.08 -0.04 2.03 1.88 1fwfA1 MET 1 HG2 -0.02 0.03 0.02 -0.04 2.63 2.61 1fwfA1 MET 1 HG3 -0.02 0.00 0.03 -0.04 2.56 2.53 1fwfA1 MET 1 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.03 1fwfA1 GLU 2 H -0.01 0.19 0.07 -0.55 8.60 8.30 1fwfA1 GLU 2 HA -0.01 -0.00 0.30 -0.75 4.29 3.83 1fwfA1 GLU 2 HB2 -0.01 0.13 -0.08 -0.04 2.09 2.09 1fwfA1 GLU 2 HB3 -0.01 -0.04 0.15 -0.04 1.99 2.05 1fwfA1 GLU 2 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1fwfA1 GLU 2 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.32 1fwfA1 LEU 3 H -0.01 0.04 -0.12 -0.55 8.37 7.74 1fwfA1 LEU 3 HA -0.01 0.06 0.43 -0.75 4.35 4.07 1fwfA1 LEU 3 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.64 1fwfA1 LEU 3 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.55 1fwfA1 LEU 3 HG -0.02 -0.03 -0.08 -0.04 1.64 1.47 1fwfA1 LEU 3 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.81 1fwfA1 LEU 3 HD23 -0.03 0.03 -0.10 -0.04 0.89 0.75 1fwfA1 THR 4 H -0.01 0.08 0.23 -0.55 8.28 8.03 1fwfA1 THR 4 HA -0.00 0.21 0.60 -0.75 4.39 4.44 1fwfA1 THR 4 HB -0.00 0.00 0.18 -0.04 4.32 4.46 1fwfA1 THR 4 HG23 -0.00 0.06 0.09 -0.04 1.22 1.33 1fwfA1 PRO 5 HA -0.00 0.12 0.44 -0.51 4.44 4.49 1fwfA1 PRO 5 HB2 0.00 -0.00 0.10 -0.04 2.28 2.34 1fwfA1 PRO 5 HB3 0.00 0.07 0.08 -0.04 2.02 2.14 1fwfA1 PRO 5 HG2 0.00 0.07 0.10 -0.04 2.03 2.16 1fwfA1 PRO 5 HG3 0.00 0.09 0.08 -0.04 2.03 2.16 1fwfA1 PRO 5 HD2 -0.00 0.09 0.23 -0.04 3.68 3.96 1fwfA1 PRO 5 HD3 -0.00 0.21 0.22 -0.04 3.65 4.03 1fwfA1 ARG 6 H 0.00 0.17 -0.10 -0.55 8.46 7.97 1fwfA1 ARG 6 HA 0.00 0.09 0.41 -0.75 4.34 4.09 1fwfA1 ARG 6 HB2 0.00 0.05 0.04 -0.04 1.90 1.95 1fwfA1 ARG 6 HB3 0.00 0.04 0.08 -0.04 1.80 1.88 1fwfA1 ARG 6 HG2 -0.00 -0.15 0.02 -0.04 1.67 1.49 1fwfA1 ARG 6 HG3 -0.00 0.06 -0.11 -0.04 1.67 1.57 1fwfA1 ARG 6 HD2 0.01 0.03 -0.01 -0.04 3.22 3.20 1fwfA1 ARG 6 HD3 0.00 -0.00 0.03 -0.04 3.22 3.21 1fwfA1 GLU 7 H -0.01 0.12 -0.32 -0.55 8.60 7.85 1fwfA1 GLU 7 HA -0.02 0.09 0.43 -0.75 4.29 4.04 1fwfA1 GLU 7 HB2 -0.02 0.04 0.13 -0.04 2.09 2.20 1fwfA1 GLU 7 HB3 -0.03 0.06 -0.03 -0.04 1.99 1.95 1fwfA1 GLU 7 HG2 -0.03 0.06 0.04 -0.04 2.34 2.37 1fwfA1 GLU 7 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.23 1fwfA1 LYS 8 H -0.01 0.42 -0.18 -0.55 8.42 8.10 1fwfA1 LYS 8 HA -0.01 0.05 0.46 -0.75 4.32 4.07 1fwfA1 LYS 8 HB2 -0.00 0.11 0.11 -0.04 1.87 2.05 1fwfA1 LYS 8 HB3 0.00 -0.02 0.00 -0.04 1.79 1.73 1fwfA1 LYS 8 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 1fwfA1 LYS 8 HG3 -0.01 0.06 -0.09 -0.04 1.46 1.39 1fwfA1 LYS 8 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 1fwfA1 LYS 8 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 1fwfA1 LYS 8 HE2 -0.00 0.17 -0.26 -0.04 2.99 2.85 1fwfA1 LYS 8 HE3 -0.00 -0.05 -0.12 -0.04 2.99 2.77 1fwfA1 ASP 9 H 0.00 0.44 -0.20 -0.55 8.40 8.09 1fwfA1 ASP 9 HA 0.01 0.04 0.44 -0.75 4.63 4.36 1fwfA1 ASP 9 HB2 0.01 0.11 0.12 -0.04 2.71 2.90 1fwfA1 ASP 9 HB3 0.01 0.08 0.10 -0.04 2.70 2.85 1fwfA1 LYS 10 H 0.00 0.47 -0.20 -0.55 8.42 8.14 1fwfA1 LYS 10 HA 0.03 0.01 0.49 -0.75 4.32 4.09 1fwfA1 LYS 10 HB2 -0.01 0.15 0.16 -0.04 1.87 2.14 1fwfA1 LYS 10 HB3 0.01 -0.04 0.10 -0.04 1.79 1.82 1fwfA1 LYS 10 HG2 0.01 0.12 0.12 -0.04 1.46 1.67 1fwfA1 LYS 10 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.43 1fwfA1 LYS 10 HD2 0.01 0.04 0.09 -0.04 1.69 1.78 1fwfA1 LYS 10 HD3 0.02 -0.07 0.06 -0.04 1.68 1.65 1fwfA1 LYS 10 HE2 0.01 -0.03 0.09 -0.04 2.99 3.02 1fwfA1 LYS 10 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1fwfA1 LEU 11 H 0.01 0.33 -0.44 -0.55 8.37 7.73 1fwfA1 LEU 11 HA 0.04 0.02 0.42 -0.75 4.35 4.08 1fwfA1 LEU 11 HB2 0.01 0.28 0.18 -0.04 1.64 2.07 1fwfA1 LEU 11 HB3 0.04 -0.05 -0.00 -0.04 1.64 1.59 1fwfA1 LEU 11 HG -0.04 0.11 0.05 -0.04 1.64 1.71 1fwfA1 LEU 11 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 1fwfA1 LEU 11 HD23 -0.10 -0.01 0.02 -0.04 0.89 0.76 1fwfA1 LEU 12 H 0.04 0.38 -0.34 -0.55 8.37 7.90 1fwfA1 LEU 12 HA 0.05 0.03 0.49 -0.75 4.35 4.16 1fwfA1 LEU 12 HB2 0.02 0.01 0.15 -0.04 1.64 1.78 1fwfA1 LEU 12 HB3 0.03 0.30 0.22 -0.04 1.64 2.14 1fwfA1 LEU 12 HG 0.02 -0.05 0.04 -0.04 1.64 1.61 1fwfA1 LEU 12 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 1fwfA1 LEU 12 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.70 1fwfA1 LEU 13 H 0.05 0.29 -0.13 -0.55 8.37 8.03 1fwfA1 LEU 13 HA 0.02 0.01 0.41 -0.75 4.35 4.04 1fwfA1 LEU 13 HB2 0.03 0.00 0.14 -0.04 1.64 1.76 1fwfA1 LEU 13 HB3 0.06 0.15 0.20 -0.04 1.64 2.01 1fwfA1 LEU 13 HG 0.04 0.01 -0.16 -0.04 1.64 1.48 1fwfA1 LEU 13 HD13 -0.00 -0.01 0.06 -0.04 0.93 0.93 1fwfA1 LEU 13 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 1fwfA1 PHE 14 H 0.19 0.58 -0.08 -0.55 8.34 8.48 1fwfA1 PHE 14 HA -0.01 0.02 0.41 -0.75 4.62 4.28 1fwfA1 PHE 14 HB2 -0.01 0.02 0.11 -0.04 3.15 3.22 1fwfA1 PHE 14 HB3 -0.01 0.11 0.17 -0.04 3.06 3.29 1fwfA1 PHE 14 HD2 -0.01 0.03 -0.05 -0.04 7.28 7.20 1fwfA1 PHE 14 HE2 -0.01 0.00 -0.04 -0.04 7.38 7.29 1fwfA1 PHE 14 HZ -0.01 0.01 -0.03 -0.04 7.32 7.24 1fwfA1 THR 15 H 0.15 0.54 -0.19 -0.55 8.28 8.23 1fwfA1 THR 15 HA -0.14 0.02 0.49 -0.75 4.39 4.00 1fwfA1 THR 15 HB 0.03 0.08 0.13 -0.04 4.32 4.52 1fwfA1 THR 15 HG23 0.01 -0.02 -0.00 -0.04 1.22 1.16 1fwfA1 ALA 16 H -0.02 0.57 -0.14 -0.55 8.40 8.26 1fwfA1 ALA 16 HA -0.04 -0.01 0.45 -0.75 4.34 3.99 1fwfA1 ALA 16 HB3 -0.03 0.04 0.13 -0.04 1.41 1.50 1fwfA1 ALA 17 H -0.10 0.52 -0.27 -0.55 8.40 8.00 1fwfA1 ALA 17 HA -0.08 -0.05 0.33 -0.75 4.34 3.79 1fwfA1 ALA 17 HB3 -0.11 0.08 0.02 -0.04 1.41 1.37 1fwfA1 LEU 18 H -0.25 0.38 -0.26 -0.55 8.37 7.68 1fwfA1 LEU 18 HA -0.19 0.03 0.46 -0.75 4.35 3.90 1fwfA1 LEU 18 HB2 -0.18 0.20 0.20 -0.04 1.64 1.81 1fwfA1 LEU 18 HB3 -0.13 -0.05 -0.02 -0.04 1.64 1.41 1fwfA1 LEU 18 HG -0.81 0.14 0.03 -0.04 1.64 0.97 1fwfA1 LEU 18 HD13 -0.08 -0.02 0.00 -0.04 0.93 0.80 1fwfA1 LEU 18 HD23 -0.24 -0.01 0.01 -0.04 0.89 0.60 1fwfA1 VAL 19 H -0.09 0.42 -0.21 -0.55 8.24 7.81 1fwfA1 VAL 19 HA -0.04 0.03 0.44 -0.75 4.13 3.80 1fwfA1 VAL 19 HB -0.04 0.17 0.20 -0.04 2.12 2.40 1fwfA1 VAL 19 HG13 -0.02 -0.03 -0.05 -0.04 0.97 0.83 1fwfA1 VAL 19 HG23 -0.04 0.07 0.09 -0.04 0.95 1.03 1fwfA1 ALA 20 H -0.06 0.44 -0.08 -0.55 8.40 8.16 1fwfA1 ALA 20 HA -0.03 -0.05 0.35 -0.75 4.34 3.85 1fwfA1 ALA 20 HB3 -0.05 0.01 0.13 -0.04 1.41 1.47 1fwfA1 GLU 21 H -0.06 0.64 -0.16 -0.55 8.60 8.47 1fwfA1 GLU 21 HA -0.03 -0.00 0.40 -0.75 4.29 3.90 1fwfA1 GLU 21 HB2 -0.07 0.18 0.18 -0.04 2.09 2.34 1fwfA1 GLU 21 HB3 -0.06 0.10 0.16 -0.04 1.99 2.14 1fwfA1 GLU 21 HG2 -0.03 -0.03 -0.08 -0.04 2.34 2.17 1fwfA1 GLU 21 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 1fwfA1 ARG 22 H -0.04 0.51 -0.20 -0.55 8.46 8.18 1fwfA1 ARG 22 HA -0.02 0.04 0.47 -0.75 4.34 4.07 1fwfA1 ARG 22 HB2 -0.03 0.15 0.15 -0.04 1.90 2.13 1fwfA1 ARG 22 HB3 -0.02 -0.06 0.01 -0.04 1.80 1.69 1fwfA1 ARG 22 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.61 1fwfA1 ARG 22 HG3 -0.03 0.04 0.06 -0.04 1.67 1.69 1fwfA1 ARG 22 HD2 -0.03 0.07 -0.03 -0.04 3.22 3.18 1fwfA1 ARG 22 HD3 -0.02 -0.04 0.00 -0.04 3.22 3.12 1fwfA1 ARG 23 H -0.03 0.40 -0.21 -0.55 8.46 8.07 1fwfA1 ARG 23 HA -0.01 0.05 0.56 -0.75 4.34 4.18 1fwfA1 ARG 23 HB2 -0.02 0.09 0.16 -0.04 1.90 2.08 1fwfA1 ARG 23 HB3 -0.01 -0.07 -0.00 -0.04 1.80 1.68 1fwfA1 ARG 23 HG2 -0.01 -0.03 0.00 -0.04 1.67 1.59 1fwfA1 ARG 23 HG3 -0.02 0.14 0.03 -0.04 1.67 1.78 1fwfA1 ARG 23 HD2 -0.02 -0.04 -0.12 -0.04 3.22 3.00 1fwfA1 ARG 23 HD3 -0.01 -0.05 -0.03 -0.04 3.22 3.08 1fwfA1 LEU 24 H -0.02 0.63 0.00 -0.55 8.37 8.44 1fwfA1 LEU 24 HA -0.02 0.15 0.43 -0.75 4.35 4.15 1fwfA1 LEU 24 HB2 -0.02 -0.04 0.10 -0.04 1.64 1.64 1fwfA1 LEU 24 HB3 -0.02 0.10 0.16 -0.04 1.64 1.84 1fwfA1 LEU 24 HG -0.02 0.00 -0.11 -0.04 1.64 1.48 1fwfA1 LEU 24 HD13 -0.02 0.00 0.09 -0.04 0.93 0.97 1fwfA1 LEU 24 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 1fwfA1 ALA 25 H -0.02 0.39 -0.30 -0.55 8.40 7.93 1fwfA1 ALA 25 HA -0.01 0.02 0.38 -0.75 4.34 3.98 1fwfA1 ALA 25 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1fwfA1 ARG 26 H -0.01 0.28 -0.42 -0.55 8.46 7.76 1fwfA1 ARG 26 HA -0.01 0.05 0.60 -0.75 4.34 4.23 1fwfA1 ARG 26 HB2 -0.01 0.09 0.10 -0.04 1.90 2.04 1fwfA1 ARG 26 HB3 -0.01 -0.08 0.08 -0.04 1.80 1.76 1fwfA1 ARG 26 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 1fwfA1 ARG 26 HG3 -0.01 0.23 0.10 -0.04 1.67 1.95 1fwfA1 ARG 26 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.18 1fwfA1 ARG 26 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1fwfA1 GLY 27 H -0.01 0.39 -0.39 -0.55 8.43 7.88 1fwfA1 GLY 27 HA2 -0.01 0.06 0.27 -0.51 4.01 3.83 1fwfA1 GLY 27 HA3 -0.01 0.06 0.59 -0.51 4.01 4.14 1fwfA1 LEU 28 H -0.01 0.35 0.04 -0.55 8.37 8.20 1fwfA1 LEU 28 HA -0.00 0.09 0.56 -0.75 4.35 4.24 1fwfA1 LEU 28 HB2 -0.01 -0.02 -0.13 -0.04 1.64 1.44 1fwfA1 LEU 28 HB3 -0.00 -0.00 -0.06 -0.04 1.64 1.53 1fwfA1 LEU 28 HG -0.01 0.05 -0.09 -0.04 1.64 1.55 1fwfA1 LEU 28 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1fwfA1 LEU 28 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.78 1fwfA1 LYS 29 H -0.00 0.09 0.07 -0.55 8.42 8.03 1fwfA1 LYS 29 HA -0.00 0.31 0.46 -0.75 4.32 4.34 1fwfA1 LYS 29 HB2 0.00 -0.10 0.04 -0.04 1.87 1.78 1fwfA1 LYS 29 HB3 0.00 -0.07 -0.48 -0.04 1.79 1.20 1fwfA1 LYS 29 HG2 -0.00 0.10 -0.29 -0.04 1.46 1.23 1fwfA1 LYS 29 HG3 -0.00 0.02 -0.10 -0.04 1.46 1.34 1fwfA1 LYS 29 HD2 0.00 -0.09 -0.05 -0.04 1.69 1.52 1fwfA1 LYS 29 HD3 0.00 -0.03 -0.20 -0.04 1.68 1.42 1fwfA1 LYS 29 HE2 0.00 -0.12 -0.00 -0.04 2.99 2.83 1fwfA1 LYS 29 HE3 -0.00 0.12 -0.04 -0.04 2.99 3.03 1fwfA1 LEU 30 H -0.01 0.64 0.29 -0.55 8.37 8.75 1fwfA1 LEU 30 HA -0.01 0.01 0.45 -0.75 4.35 4.05 1fwfA1 LEU 30 HB2 -0.02 0.02 0.05 -0.04 1.64 1.65 1fwfA1 LEU 30 HB3 -0.02 -0.14 0.00 -0.04 1.64 1.44 1fwfA1 LEU 30 HG -0.02 0.23 0.08 -0.04 1.64 1.90 1fwfA1 LEU 30 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.74 1fwfA1 LEU 30 HD23 -0.02 -0.03 -0.14 -0.04 0.89 0.66 1fwfA1 ASN 31 H 0.00 0.04 0.14 -0.55 8.53 8.16 1fwfA1 ASN 31 HA 0.04 0.20 0.72 -0.75 4.76 4.96 1fwfA1 ASN 31 HB2 0.06 -0.05 0.20 -0.04 2.88 3.05 1fwfA1 ASN 31 HB3 0.02 0.12 0.09 -0.04 2.79 2.98 1fwfA1 ASN 31 HD21 0.01 0.01 0.02 -0.04 7.03 7.04 1fwfA1 ASN 31 HD22 0.02 0.08 0.04 -0.04 7.74 7.84 1fwfA1 TYR 32 H 0.16 0.17 0.13 -0.55 8.29 8.20 1fwfA1 TYR 32 HA -0.01 0.13 0.36 -0.75 4.56 4.29 1fwfA1 TYR 32 HB2 -0.00 0.05 0.10 -0.04 3.06 3.16 1fwfA1 TYR 32 HB3 -0.00 -0.00 0.18 -0.04 2.98 3.11 1fwfA1 TYR 32 HD2 -0.00 -0.00 -0.04 -0.04 7.15 7.06 1fwfA1 TYR 32 HE2 -0.00 0.08 -0.05 -0.04 6.85 6.84 1fwfA1 PRO 33 HA -0.34 0.11 0.47 -0.51 4.44 4.17 1fwfA1 PRO 33 HB2 -0.04 0.07 -0.01 -0.04 2.28 2.26 1fwfA1 PRO 33 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 1fwfA1 PRO 33 HG2 0.01 -0.05 0.05 -0.04 2.03 2.00 1fwfA1 PRO 33 HG3 0.05 0.11 0.06 -0.04 2.03 2.22 1fwfA1 PRO 33 HD2 0.13 -0.03 0.14 -0.04 3.68 3.89 1fwfA1 PRO 33 HD3 0.31 0.19 0.14 -0.04 3.65 4.24 1fwfA1 GLU 34 H -0.04 0.08 -0.32 -0.55 8.60 7.77 1fwfA1 GLU 34 HA -0.06 0.08 0.36 -0.75 4.29 3.92 1fwfA1 GLU 34 HB2 -0.03 -0.04 0.06 -0.04 2.09 2.05 1fwfA1 GLU 34 HB3 -0.04 0.06 0.01 -0.04 1.99 1.99 1fwfA1 GLU 34 HG2 -0.03 0.05 -0.01 -0.04 2.34 2.32 1fwfA1 GLU 34 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.24 1fwfA1 SER 35 H -0.08 0.48 -0.24 -0.55 8.46 8.07 1fwfA1 SER 35 HA -0.06 0.03 0.38 -0.75 4.49 4.09 1fwfA1 SER 35 HB2 -0.07 0.11 0.08 -0.04 3.95 4.02 1fwfA1 SER 35 HB3 -0.05 -0.02 -0.10 -0.04 3.93 3.73 1fwfA1 VAL 36 H -0.23 0.49 -0.09 -0.55 8.24 7.85 1fwfA1 VAL 36 HA -0.11 0.04 0.37 -0.75 4.13 3.68 1fwfA1 VAL 36 HB -0.29 0.04 0.15 -0.04 2.12 1.98 1fwfA1 VAL 36 HG13 -0.11 -0.02 -0.07 -0.04 0.97 0.74 1fwfA1 VAL 36 HG23 -0.46 0.05 0.03 -0.04 0.95 0.52 1fwfA1 ALA 37 H -0.11 0.60 -0.14 -0.55 8.40 8.20 1fwfA1 ALA 37 HA -0.04 -0.00 0.40 -0.75 4.34 3.94 1fwfA1 ALA 37 HB3 -0.06 0.01 -0.03 -0.04 1.41 1.28 1fwfA1 LEU 38 H -0.05 0.60 -0.10 -0.55 8.37 8.27 1fwfA1 LEU 38 HA -0.02 -0.01 0.40 -0.75 4.35 3.97 1fwfA1 LEU 38 HB2 -0.04 0.03 0.11 -0.04 1.64 1.70 1fwfA1 LEU 38 HB3 -0.04 0.06 0.09 -0.04 1.64 1.71 1fwfA1 LEU 38 HG -0.02 -0.02 -0.16 -0.04 1.64 1.40 1fwfA1 LEU 38 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 1fwfA1 LEU 38 HD23 -0.04 0.00 -0.09 -0.04 0.89 0.72 1fwfA1 ILE 39 H -0.03 0.54 -0.09 -0.55 8.25 8.12 1fwfA1 ILE 39 HA 0.01 0.04 0.45 -0.75 4.18 3.93 1fwfA1 ILE 39 HB -0.02 0.06 0.09 -0.04 1.89 1.98 1fwfA1 ILE 39 HG12 -0.09 -0.05 0.01 -0.04 1.49 1.32 1fwfA1 ILE 39 HG13 -0.05 0.08 0.05 -0.04 1.21 1.25 1fwfA1 ILE 39 HG23 0.00 -0.00 -0.05 -0.04 0.93 0.83 1fwfA1 ILE 39 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.70 1fwfA1 SER 40 H 0.00 0.56 -0.18 -0.55 8.46 8.30 1fwfA1 SER 40 HA 0.04 -0.02 0.31 -0.75 4.49 4.07 1fwfA1 SER 40 HB2 0.00 0.11 0.17 -0.04 3.95 4.19 1fwfA1 SER 40 HB3 0.01 -0.10 0.00 -0.04 3.93 3.80 1fwfA1 ALA 41 H 0.04 0.65 -0.12 -0.55 8.40 8.42 1fwfA1 ALA 41 HA 0.06 -0.04 0.36 -0.75 4.34 3.96 1fwfA1 ALA 41 HB3 0.04 0.03 0.07 -0.04 1.41 1.50 1fwfA1 PHE 42 H 0.19 0.44 -0.34 -0.55 8.34 8.08 1fwfA1 PHE 42 HA 0.00 -0.00 0.39 -0.75 4.62 4.26 1fwfA1 PHE 42 HB2 -0.00 0.04 0.11 -0.04 3.15 3.25 1fwfA1 PHE 42 HB3 -0.00 0.24 0.20 -0.04 3.06 3.45 1fwfA1 PHE 42 HD2 0.01 0.02 -0.09 -0.04 7.28 7.18 1fwfA1 PHE 42 HE2 0.02 -0.04 -0.18 -0.04 7.38 7.14 1fwfA1 PHE 42 HZ 0.03 -0.03 -0.12 -0.04 7.32 7.17 1fwfA1 ILE 43 H 0.15 0.50 -0.18 -0.55 8.25 8.17 1fwfA1 ILE 43 HA -0.14 -0.00 0.37 -0.75 4.18 3.65 1fwfA1 ILE 43 HB 0.05 0.17 0.08 -0.04 1.89 2.15 1fwfA1 ILE 43 HG12 0.17 -0.06 -0.05 -0.04 1.49 1.51 1fwfA1 ILE 43 HG13 0.25 0.18 0.03 -0.04 1.21 1.64 1fwfA1 ILE 43 HG23 0.06 -0.03 -0.21 -0.04 0.93 0.71 1fwfA1 ILE 43 HD13 0.08 -0.02 -0.16 -0.04 0.88 0.74 1fwfA1 MET 44 H -0.02 0.48 -0.16 -0.55 8.47 8.22 1fwfA1 MET 44 HA -0.12 -0.02 0.30 -0.75 4.52 3.92 1fwfA1 MET 44 HB2 -0.00 0.13 0.12 -0.04 2.15 2.36 1fwfA1 MET 44 HB3 -0.05 -0.06 0.02 -0.04 2.03 1.91 1fwfA1 MET 44 HG2 -0.02 -0.01 -0.04 -0.04 2.63 2.52 1fwfA1 MET 44 HG3 0.01 0.20 -0.00 -0.04 2.56 2.72 1fwfA1 MET 44 HE3 0.08 0.01 -0.02 -0.04 2.10 2.13 1fwfA1 GLU 45 H -0.10 0.52 -0.23 -0.55 8.60 8.24 1fwfA1 GLU 45 HA -0.10 0.01 0.44 -0.75 4.29 3.88 1fwfA1 GLU 45 HB2 -0.14 0.16 0.10 -0.04 2.09 2.16 1fwfA1 GLU 45 HB3 -0.09 -0.05 0.02 -0.04 1.99 1.83 1fwfA1 GLU 45 HG2 0.03 0.19 0.05 -0.04 2.34 2.57 1fwfA1 GLU 45 HG3 0.03 -0.02 -0.00 -0.04 2.34 2.31 1fwfA1 GLY 46 H -0.30 0.43 -0.28 -0.55 8.43 7.73 1fwfA1 GLY 46 HA2 -0.23 0.00 0.41 -0.51 4.01 3.69 1fwfA1 GLY 46 HA3 -0.29 0.05 0.29 -0.51 4.01 3.56 1fwfA1 ALA 47 H -0.32 0.53 -0.19 -0.55 8.40 7.86 1fwfA1 ALA 47 HA -0.67 0.06 0.40 -0.75 4.34 3.38 1fwfA1 ALA 47 HB3 -1.13 0.02 -0.12 -0.04 1.41 0.13 1fwfA1 ARG 48 H -0.23 0.37 -0.22 -0.55 8.46 7.84 1fwfA1 ARG 48 HA -0.14 0.08 0.48 -0.75 4.34 4.01 1fwfA1 ARG 48 HB2 -0.12 -0.02 0.13 -0.04 1.90 1.85 1fwfA1 ARG 48 HB3 -0.11 0.11 0.16 -0.04 1.80 1.92 1fwfA1 ARG 48 HG2 -0.07 -0.06 -0.00 -0.04 1.67 1.50 1fwfA1 ARG 48 HG3 -0.07 0.01 -0.13 -0.04 1.67 1.44 1fwfA1 ARG 48 HD2 -0.08 0.06 0.12 -0.04 3.22 3.28 1fwfA1 ARG 48 HD3 -0.08 -0.04 0.04 -0.04 3.22 3.10 1fwfA1 ASP 49 H -0.13 0.42 -0.27 -0.55 8.40 7.87 1fwfA1 ASP 49 HA -0.05 0.03 0.47 -0.75 4.63 4.32 1fwfA1 ASP 49 HB2 -0.09 0.12 0.14 -0.04 2.71 2.85 1fwfA1 ASP 49 HB3 -0.05 -0.08 0.03 -0.04 2.70 2.56 1fwfA1 GLY 50 H -0.10 0.27 -0.43 -0.55 8.43 7.62 1fwfA1 GLY 50 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 1fwfA1 GLY 50 HA3 0.01 0.10 0.70 -0.51 4.01 4.30 1fwfA1 LYS 51 H -0.02 0.42 0.06 -0.55 8.42 8.33 1fwfA1 LYS 51 HA 0.05 0.04 0.50 -0.75 4.32 4.15 1fwfA1 LYS 51 HB2 0.01 0.03 -0.08 -0.04 1.87 1.79 1fwfA1 LYS 51 HB3 0.06 -0.10 0.02 -0.04 1.79 1.72 1fwfA1 LYS 51 HG2 0.01 0.01 -0.04 -0.04 1.46 1.39 1fwfA1 LYS 51 HG3 -0.04 0.11 0.02 -0.04 1.46 1.50 1fwfA1 LYS 51 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.54 1fwfA1 LYS 51 HD3 0.03 -0.07 -0.04 -0.04 1.68 1.56 1fwfA1 LYS 51 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.93 1fwfA1 LYS 51 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1fwfA1 SER 52 H 0.08 0.05 0.15 -0.55 8.46 8.19 1fwfA1 SER 52 HA 0.08 0.22 0.56 -0.75 4.49 4.61 1fwfA1 SER 52 HB2 -0.01 -0.07 0.14 -0.04 3.95 3.97 1fwfA1 SER 52 HB3 0.03 0.15 0.12 -0.04 3.93 4.19 1fwfA1 VAL 53 H -0.16 0.20 0.14 -0.55 8.24 7.87 1fwfA1 VAL 53 HA -0.00 0.13 0.36 -0.75 4.13 3.86 1fwfA1 VAL 53 HB -0.15 -0.05 0.16 -0.04 2.12 2.04 1fwfA1 VAL 53 HG13 -0.06 0.02 -0.06 -0.04 0.97 0.83 1fwfA1 VAL 53 HG23 -0.56 0.03 -0.01 -0.04 0.95 0.37 1fwfA1 ALA 54 H -0.02 0.08 -0.09 -0.55 8.40 7.82 1fwfA1 ALA 54 HA 0.02 0.12 0.32 -0.75 4.34 4.04 1fwfA1 ALA 54 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1fwfA1 SER 55 H 0.05 0.04 -0.32 -0.55 8.46 7.68 1fwfA1 SER 55 HA 0.06 0.09 0.44 -0.75 4.49 4.33 1fwfA1 SER 55 HB2 0.07 0.07 0.08 -0.04 3.95 4.13 1fwfA1 SER 55 HB3 0.06 0.05 0.03 -0.04 3.93 4.03 1fwfA1 LEU 56 H 0.10 0.48 -0.16 -0.55 8.37 8.25 1fwfA1 LEU 56 HA 0.14 0.01 0.41 -0.75 4.35 4.16 1fwfA1 LEU 56 HB2 0.15 0.09 0.06 -0.04 1.64 1.89 1fwfA1 LEU 56 HB3 0.12 -0.03 -0.03 -0.04 1.64 1.66 1fwfA1 LEU 56 HG 0.11 0.05 -0.13 -0.04 1.64 1.63 1fwfA1 LEU 56 HD13 0.13 -0.01 -0.22 -0.04 0.93 0.79 1fwfA1 LEU 56 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.71 1fwfA1 MET 57 H 0.07 0.50 -0.20 -0.55 8.47 8.30 1fwfA1 MET 57 HA 0.06 0.02 0.28 -0.75 4.52 4.12 1fwfA1 MET 57 HB2 0.05 0.11 0.09 -0.04 2.15 2.36 1fwfA1 MET 57 HB3 0.06 0.00 0.11 -0.04 2.03 2.16 1fwfA1 MET 57 HG2 0.03 -0.04 0.07 -0.04 2.63 2.66 1fwfA1 MET 57 HG3 0.04 0.31 0.03 -0.04 2.56 2.90 1fwfA1 MET 57 HE3 0.02 0.01 0.09 -0.04 2.10 2.17 1fwfA1 GLU 58 H 0.09 0.23 -0.51 -0.55 8.60 7.86 1fwfA1 GLU 58 HA 0.06 0.14 0.73 -0.75 4.29 4.47 1fwfA1 GLU 58 HB2 0.08 -0.01 0.06 -0.04 2.09 2.17 1fwfA1 GLU 58 HB3 0.10 0.09 0.19 -0.04 1.99 2.33 1fwfA1 GLU 58 HG2 0.10 -0.05 -0.02 -0.04 2.34 2.33 1fwfA1 GLU 58 HG3 0.18 0.01 -0.24 -0.04 2.34 2.25 1fwfA1 GLU 59 H 0.15 0.61 0.17 -0.55 8.60 8.98 1fwfA1 GLU 59 HA 0.25 0.04 0.35 -0.75 4.29 4.17 1fwfA1 GLU 59 HB2 0.29 -0.01 0.08 -0.04 2.09 2.41 1fwfA1 GLU 59 HB3 0.42 -0.01 -0.04 -0.04 1.99 2.32 1fwfA1 GLU 59 HG2 0.16 -0.01 0.02 -0.04 2.34 2.47 1fwfA1 GLU 59 HG3 0.14 0.11 0.06 -0.04 2.34 2.60 1fwfA1 GLY 60 H 0.15 0.58 -0.29 -0.55 8.43 8.33 1fwfA1 GLY 60 HA2 0.01 -0.01 0.34 -0.51 4.01 3.83 1fwfA1 GLY 60 HA3 0.09 0.06 0.23 -0.51 4.01 3.88 1fwfA1 ARG 61 H -0.11 0.46 -0.53 -0.55 8.46 7.73 1fwfA1 ARG 61 HA -0.16 0.15 0.64 -0.75 4.34 4.23 1fwfA1 ARG 61 HB2 -0.51 0.03 0.07 -0.04 1.90 1.44 1fwfA1 ARG 61 HB3 -0.25 0.02 0.16 -0.04 1.80 1.68 1fwfA1 ARG 61 HG2 -0.06 -0.02 -0.13 -0.04 1.67 1.42 1fwfA1 ARG 61 HG3 -0.06 0.06 0.06 -0.04 1.67 1.68 1fwfA1 ARG 61 HD2 0.01 -0.06 0.09 -0.04 3.22 3.22 1fwfA1 ARG 61 HD3 -0.05 -0.09 0.09 -0.04 3.22 3.13 1fwfA1 HIS 62 H -0.14 0.40 -0.47 -0.55 8.41 7.66 1fwfA1 HIS 62 HA -0.06 0.17 0.87 -0.75 4.63 4.86 1fwfA1 HIS 62 HB2 -0.06 0.08 0.07 -0.04 3.26 3.32 1fwfA1 HIS 62 HB3 -0.05 -0.08 0.14 -0.04 3.20 3.18 1fwfA1 HIS 62 HD2 0.01 -0.00 -0.13 -0.04 6.97 6.81 1fwfA1 HIS 62 HE1 0.00 -0.05 -0.04 -0.04 7.75 7.61 1fwfA1 VAL 63 H -0.17 0.27 -0.10 -0.55 8.24 7.69 1fwfA1 VAL 63 HA -0.25 0.11 0.59 -0.75 4.13 3.82 1fwfA1 VAL 63 HB -0.20 0.02 0.09 -0.04 2.12 1.98 1fwfA1 VAL 63 HG13 -0.21 -0.02 -0.13 -0.04 0.97 0.57 1fwfA1 VAL 63 HG23 -0.79 0.01 0.02 -0.04 0.95 0.15 1fwfA1 LEU 64 H -0.09 0.27 0.01 -0.55 8.37 8.01 1fwfA1 LEU 64 HA -0.05 0.18 0.82 -0.75 4.35 4.55 1fwfA1 LEU 64 HB2 -0.05 -0.00 -0.06 -0.04 1.64 1.48 1fwfA1 LEU 64 HB3 -0.03 0.02 -0.10 -0.04 1.64 1.49 1fwfA1 LEU 64 HG -0.07 -0.01 -0.34 -0.04 1.64 1.17 1fwfA1 LEU 64 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1fwfA1 LEU 64 HD23 -0.04 0.03 -0.02 -0.04 0.89 0.82 1fwfA1 THR 65 H -0.02 0.17 0.11 -0.55 8.28 7.99 1fwfA1 THR 65 HA -0.01 0.19 0.97 -0.75 4.39 4.78 1fwfA1 THR 65 HB 0.00 -0.07 0.15 -0.04 4.32 4.36 1fwfA1 THR 65 HG23 0.01 0.06 -0.12 -0.04 1.22 1.13 1fwfA1 ARG 66 H -0.00 0.11 0.13 -0.55 8.46 8.14 1fwfA1 ARG 66 HA -0.00 0.09 0.30 -0.75 4.34 3.98 1fwfA1 ARG 66 HB2 0.00 0.07 0.08 -0.04 1.90 2.00 1fwfA1 ARG 66 HB3 0.00 0.03 0.09 -0.04 1.80 1.88 1fwfA1 ARG 66 HG2 0.00 0.01 -0.09 -0.04 1.67 1.55 1fwfA1 ARG 66 HG3 0.00 -0.04 0.03 -0.04 1.67 1.62 1fwfA1 ARG 66 HD2 0.00 0.05 -0.00 -0.04 3.22 3.22 1fwfA1 ARG 66 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.11 1fwfA1 GLU 67 H -0.00 0.01 -0.33 -0.55 8.60 7.74 1fwfA1 GLU 67 HA -0.00 0.18 0.50 -0.75 4.29 4.22 1fwfA1 GLU 67 HB2 -0.00 0.05 0.11 -0.04 2.09 2.21 1fwfA1 GLU 67 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.97 1fwfA1 GLU 67 HG2 -0.00 -0.03 -0.13 -0.04 2.34 2.14 1fwfA1 GLU 67 HG3 -0.00 0.05 -0.07 -0.04 2.34 2.28 1fwfA1 GLN 68 H -0.01 0.44 -0.34 -0.55 8.47 8.02 1fwfA1 GLN 68 HA -0.01 0.26 0.89 -0.75 4.36 4.74 1fwfA1 GLN 68 HB2 -0.02 -0.04 0.10 -0.04 2.15 2.16 1fwfA1 GLN 68 HB3 -0.02 0.03 0.19 -0.04 2.02 2.19 1fwfA1 GLN 68 HG2 -0.01 0.11 -0.04 -0.04 2.40 2.42 1fwfA1 GLN 68 HG3 -0.01 -0.15 -0.14 -0.04 2.39 2.05 1fwfA1 GLN 68 HE21 -0.02 0.07 0.03 -0.04 6.97 7.01 1fwfA1 GLN 68 HE22 -0.01 0.05 0.01 -0.04 7.69 7.70 1fwfA1 VAL 69 H -0.00 0.31 -0.19 -0.55 8.24 7.81 1fwfA1 VAL 69 HA -0.00 0.09 0.92 -0.75 4.13 4.38 1fwfA1 VAL 69 HB 0.01 0.03 0.03 -0.04 2.12 2.15 1fwfA1 VAL 69 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 1fwfA1 VAL 69 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 1fwfA1 MET 70 H 0.01 0.62 0.10 -0.55 8.47 8.66 1fwfA1 MET 70 HA 0.01 0.07 0.46 -0.75 4.52 4.30 1fwfA1 MET 70 HB2 0.02 -0.08 0.04 -0.04 2.15 2.09 1fwfA1 MET 70 HB3 0.01 -0.02 0.07 -0.04 2.03 2.05 1fwfA1 MET 70 HG2 0.01 -0.00 -0.04 -0.04 2.63 2.56 1fwfA1 MET 70 HG3 0.01 0.20 -0.35 -0.04 2.56 2.38 1fwfA1 MET 70 HE3 0.01 0.01 0.02 -0.04 2.10 2.09 1fwfA1 GLU 71 H 0.01 0.10 0.16 -0.55 8.60 8.32 1fwfA1 GLU 71 HA 0.01 0.08 0.39 -0.75 4.29 4.01 1fwfA1 GLU 71 HB2 0.00 0.05 0.15 -0.04 2.09 2.25 1fwfA1 GLU 71 HB3 0.00 -0.01 0.13 -0.04 1.99 2.07 1fwfA1 GLU 71 HG2 0.00 0.01 -0.19 -0.04 2.34 2.12 1fwfA1 GLU 71 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 1fwfA1 GLY 72 H 0.01 0.16 0.15 -0.55 8.43 8.20 1fwfA1 GLY 72 HA2 0.00 -0.00 0.35 -0.51 4.01 3.85 1fwfA1 GLY 72 HA3 0.00 0.15 0.49 -0.51 4.01 4.14 1fwfA1 VAL 73 H 0.02 0.49 -0.57 -0.55 8.24 7.63 1fwfA1 VAL 73 HA 0.07 0.01 0.28 -0.75 4.13 3.73 1fwfA1 VAL 73 HB 0.03 0.21 -0.01 -0.04 2.12 2.32 1fwfA1 VAL 73 HG13 0.07 -0.00 -0.29 -0.04 0.97 0.71 1fwfA1 VAL 73 HG23 0.07 -0.00 -0.10 -0.04 0.95 0.87 1fwfA1 PRO 74 HA 0.02 0.09 0.34 -0.51 4.44 4.39 1fwfA1 PRO 74 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.19 1fwfA1 PRO 74 HB3 0.01 0.23 -0.04 -0.04 2.02 2.17 1fwfA1 PRO 74 HG2 0.01 0.04 -0.02 -0.04 2.03 2.01 1fwfA1 PRO 74 HG3 0.01 0.02 -0.09 -0.04 2.03 1.93 1fwfA1 PRO 74 HD2 0.01 -0.07 -0.09 -0.04 3.68 3.50 1fwfA1 PRO 74 HD3 0.02 0.24 0.03 -0.04 3.65 3.90 1fwfA1 GLU 75 H 0.02 0.11 -0.42 -0.55 8.60 7.76 1fwfA1 GLU 75 HA 0.02 0.12 0.43 -0.75 4.29 4.11 1fwfA1 GLU 75 HB2 0.00 0.07 0.04 -0.04 2.09 2.16 1fwfA1 GLU 75 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 1fwfA1 GLU 75 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 1fwfA1 GLU 75 HG3 0.01 0.05 -0.03 -0.04 2.34 2.32 1fwfA1 MET 76 H 0.03 0.34 -0.33 -0.55 8.47 7.97 1fwfA1 MET 76 HA -0.02 0.06 0.62 -0.75 4.52 4.42 1fwfA1 MET 76 HB2 0.08 0.12 0.11 -0.04 2.15 2.42 1fwfA1 MET 76 HB3 -0.17 -0.09 0.09 -0.04 2.03 1.82 1fwfA1 MET 76 HG2 -0.12 -0.05 0.02 -0.04 2.63 2.44 1fwfA1 MET 76 HG3 -0.03 0.14 -0.03 -0.04 2.56 2.60 1fwfA1 MET 76 HE3 -0.33 -0.02 0.01 -0.04 2.10 1.72 1fwfA1 ILE 77 H 0.07 0.31 -0.47 -0.55 8.25 7.61 1fwfA1 ILE 77 HA 0.12 0.19 0.97 -0.75 4.18 4.71 1fwfA1 ILE 77 HB 0.05 0.03 0.13 -0.04 1.89 2.06 1fwfA1 ILE 77 HG12 0.22 0.02 -0.13 -0.04 1.49 1.55 1fwfA1 ILE 77 HG13 0.25 -0.01 -0.31 -0.04 1.21 1.10 1fwfA1 ILE 77 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1fwfA1 ILE 77 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 1fwfA1 PRO 78 HA 0.04 0.09 0.48 -0.51 4.44 4.54 1fwfA1 PRO 78 HB2 0.05 -0.03 0.01 -0.04 2.28 2.27 1fwfA1 PRO 78 HB3 0.03 0.04 0.09 -0.04 2.02 2.15 1fwfA1 PRO 78 HG2 0.04 -0.01 0.06 -0.04 2.03 2.08 1fwfA1 PRO 78 HG3 0.03 0.01 0.04 -0.04 2.03 2.07 1fwfA1 PRO 78 HD2 0.06 0.22 0.10 -0.04 3.68 4.02 1fwfA1 PRO 78 HD3 0.04 0.19 -0.21 -0.04 3.65 3.63 1fwfA1 ASP 79 H 0.03 0.30 -0.14 -0.55 8.40 8.04 1fwfA1 ASP 79 HA -0.03 0.25 0.53 -0.75 4.63 4.63 1fwfA1 ASP 79 HB2 -0.19 -0.01 -0.04 -0.04 2.71 2.43 1fwfA1 ASP 79 HB3 -0.01 0.06 0.06 -0.04 2.70 2.76 1fwfA1 ILE 80 H -0.07 0.57 0.28 -0.55 8.25 8.47 1fwfA1 ILE 80 HA -0.02 0.12 0.81 -0.75 4.18 4.34 1fwfA1 ILE 80 HB -0.02 0.03 0.06 -0.04 1.89 1.91 1fwfA1 ILE 80 HG12 -0.03 -0.01 0.08 -0.04 1.49 1.49 1fwfA1 ILE 80 HG13 -0.02 0.05 -0.32 -0.04 1.21 0.88 1fwfA1 ILE 80 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 1fwfA1 ILE 80 HD13 -0.04 -0.00 -0.07 -0.04 0.88 0.73 1fwfA1 GLN 81 H -0.01 0.22 0.17 -0.55 8.47 8.31 1fwfA1 GLN 81 HA -0.01 0.44 1.16 -0.75 4.36 5.19 1fwfA1 GLN 81 HB2 -0.00 -0.04 0.04 -0.04 2.15 2.11 1fwfA1 GLN 81 HB3 -0.00 -0.01 -0.00 -0.04 2.02 1.96 1fwfA1 GLN 81 HG2 -0.06 0.03 -0.08 -0.04 2.40 2.25 1fwfA1 GLN 81 HG3 -0.05 -0.10 -0.48 -0.04 2.39 1.72 1fwfA1 GLN 81 HE21 0.00 0.00 -0.07 -0.04 6.97 6.86 1fwfA1 GLN 81 HE22 -0.00 -0.00 -0.09 -0.04 7.69 7.56 1fwfA1 VAL 82 H 0.02 0.57 0.34 -0.55 8.24 8.62 1fwfA1 VAL 82 HA 0.02 0.06 0.62 -0.75 4.13 4.08 1fwfA1 VAL 82 HB 0.02 0.07 -0.17 -0.04 2.12 1.99 1fwfA1 VAL 82 HG13 0.04 0.02 -0.13 -0.04 0.97 0.86 1fwfA1 VAL 82 HG23 0.02 0.05 0.03 -0.04 0.95 1.01 1fwfA1 GLU 83 H 0.03 0.19 0.21 -0.55 8.60 8.49 1fwfA1 GLU 83 HA 0.11 0.39 1.08 -0.75 4.29 5.11 1fwfA1 GLU 83 HB2 0.04 -0.04 0.04 -0.04 2.09 2.09 1fwfA1 GLU 83 HB3 0.06 0.01 -0.02 -0.04 1.99 2.01 1fwfA1 GLU 83 HG2 0.04 -0.00 -0.19 -0.04 2.34 2.15 1fwfA1 GLU 83 HG3 0.03 -0.03 -0.13 -0.04 2.34 2.17 1fwfA1 ALA 84 H 0.17 0.45 0.33 -0.55 8.40 8.81 1fwfA1 ALA 84 HA -0.01 0.08 0.52 -0.75 4.34 4.18 1fwfA1 ALA 84 HB3 -0.16 0.04 -0.07 -0.04 1.41 1.18 1fwfA1 THR 85 H -0.06 0.17 0.05 -0.55 8.28 7.90 1fwfA1 THR 85 HA 0.08 0.04 0.55 -0.75 4.39 4.30 1fwfA1 THR 85 HB -0.04 0.03 0.14 -0.04 4.32 4.40 1fwfA1 THR 85 HG23 0.01 0.03 -0.10 -0.04 1.22 1.12 1fwfA1 PHE 86 H 0.33 0.57 0.13 -0.55 8.34 8.81 1fwfA1 PHE 86 HA -0.02 0.29 0.61 -0.75 4.62 4.75 1fwfA1 PHE 86 HB2 -0.01 0.20 0.05 -0.04 3.15 3.36 1fwfA1 PHE 86 HB3 -0.01 -0.06 0.11 -0.04 3.06 3.06 1fwfA1 PHE 86 HD2 -0.01 0.14 0.06 -0.04 7.28 7.43 1fwfA1 PHE 86 HE2 -0.01 0.07 -0.20 -0.04 7.38 7.20 1fwfA1 PHE 86 HZ -0.01 -0.03 -0.19 -0.04 7.32 7.05 1fwfA1 PRO 87 HA 0.04 0.10 0.46 -0.51 4.44 4.53 1fwfA1 PRO 87 HB2 0.06 -0.03 0.04 -0.04 2.28 2.31 1fwfA1 PRO 87 HB3 0.03 0.02 0.10 -0.04 2.02 2.14 1fwfA1 PRO 87 HG2 0.05 0.07 0.11 -0.04 2.03 2.23 1fwfA1 PRO 87 HG3 0.02 0.12 0.07 -0.04 2.03 2.21 1fwfA1 PRO 87 HD2 0.22 0.04 0.18 -0.04 3.68 4.07 1fwfA1 PRO 87 HD3 0.07 0.32 0.24 -0.04 3.65 4.24 1fwfA1 ASP 88 H 0.11 0.09 -0.34 -0.55 8.40 7.72 1fwfA1 ASP 88 HA 0.03 0.19 0.76 -0.75 4.63 4.85 1fwfA1 ASP 88 HB2 0.00 -0.00 0.16 -0.04 2.71 2.83 1fwfA1 ASP 88 HB3 0.02 -0.00 0.01 -0.04 2.70 2.69 1fwfA1 GLY 89 H 0.07 0.45 -0.51 -0.55 8.43 7.90 1fwfA1 GLY 89 HA2 0.05 0.01 0.29 -0.51 4.01 3.85 1fwfA1 GLY 89 HA3 0.04 0.14 0.67 -0.51 4.01 4.35 1fwfA1 SER 90 H 0.05 0.09 0.15 -0.55 8.46 8.20 1fwfA1 SER 90 HA 0.14 0.29 0.61 -0.75 4.49 4.78 1fwfA1 SER 90 HB2 0.04 -0.01 0.10 -0.04 3.95 4.04 1fwfA1 SER 90 HB3 0.05 -0.01 -0.06 -0.04 3.93 3.88 1fwfA1 LYS 91 H 0.24 0.42 0.41 -0.55 8.42 8.94 1fwfA1 LYS 91 HA -0.03 0.14 0.81 -0.75 4.32 4.49 1fwfA1 LYS 91 HB2 -0.60 -0.02 -0.01 -0.04 1.87 1.20 1fwfA1 LYS 91 HB3 -0.31 -0.00 0.04 -0.04 1.79 1.47 1fwfA1 LYS 91 HG2 -0.08 0.14 -0.53 -0.04 1.46 0.95 1fwfA1 LYS 91 HG3 -0.59 -0.08 -0.10 -0.04 1.46 0.64 1fwfA1 LYS 91 HD2 -0.17 -0.09 -0.01 -0.04 1.69 1.38 1fwfA1 LYS 91 HD3 -0.09 0.07 0.08 -0.04 1.68 1.69 1fwfA1 LYS 91 HE2 -0.02 0.06 -0.40 -0.04 2.99 2.59 1fwfA1 LYS 91 HE3 -0.08 -0.08 -0.15 -0.04 2.99 2.64 1fwfA1 LEU 92 H -0.03 0.17 0.15 -0.55 8.37 8.12 1fwfA1 LEU 92 HA 0.06 0.17 0.81 -0.75 4.35 4.63 1fwfA1 LEU 92 HB2 0.02 -0.01 -0.02 -0.04 1.64 1.58 1fwfA1 LEU 92 HB3 -0.00 -0.02 0.12 -0.04 1.64 1.69 1fwfA1 LEU 92 HG 0.00 -0.01 -0.55 -0.04 1.64 1.04 1fwfA1 LEU 92 HD13 0.01 0.01 -0.13 -0.04 0.93 0.79 1fwfA1 LEU 92 HD23 0.00 -0.00 -0.10 -0.04 0.89 0.75 1fwfA1 VAL 93 H 0.07 0.72 0.35 -0.55 8.24 8.83 1fwfA1 VAL 93 HA 0.03 0.13 0.92 -0.75 4.13 4.45 1fwfA1 VAL 93 HB 0.09 0.02 0.10 -0.04 2.12 2.29 1fwfA1 VAL 93 HG13 0.08 0.01 -0.23 -0.04 0.97 0.78 1fwfA1 VAL 93 HG23 0.25 0.00 -0.16 -0.04 0.95 1.00 1fwfA1 THR 94 H -0.01 0.22 0.10 -0.55 8.28 8.05 1fwfA1 THR 94 HA -0.08 0.28 1.01 -0.75 4.39 4.84 1fwfA1 THR 94 HB -0.09 -0.02 0.11 -0.04 4.32 4.28 1fwfA1 THR 94 HG23 -0.42 -0.00 -0.20 -0.04 1.22 0.56 1fwfA1 VAL 95 H -0.10 0.73 0.24 -0.55 8.24 8.56 1fwfA1 VAL 95 HA -0.03 0.21 0.90 -0.75 4.13 4.46 1fwfA1 VAL 95 HB -0.03 -0.11 0.13 -0.04 2.12 2.07 1fwfA1 VAL 95 HG13 -0.02 0.09 -0.25 -0.04 0.97 0.75 1fwfA1 VAL 95 HG23 0.03 0.01 -0.16 -0.04 0.95 0.79 1fwfA1 HIS 96 H 0.06 0.19 0.09 -0.55 8.41 8.20 1fwfA1 HIS 96 HA 0.00 0.09 0.79 -0.75 4.63 4.75 1fwfA1 HIS 96 HB2 -0.00 0.00 0.10 -0.04 3.26 3.32 1fwfA1 HIS 96 HB3 -0.00 0.04 0.04 -0.04 3.20 3.24 1fwfA1 HIS 96 HD2 0.01 0.05 0.00 -0.04 6.97 6.98 1fwfA1 HIS 96 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.63 1fwfA1 ASN 97 H 0.08 0.78 0.31 -0.55 8.53 9.15 1fwfA1 ASN 97 HA 0.02 0.12 0.33 -0.75 4.76 4.48 1fwfA1 ASN 97 HB2 0.03 0.01 -0.06 -0.04 2.88 2.82 1fwfA1 ASN 97 HB3 0.01 0.00 0.12 -0.04 2.79 2.88 1fwfA1 ASN 97 HD21 0.02 -0.04 0.01 -0.04 7.03 6.98 1fwfA1 ASN 97 HD22 0.03 -0.02 -0.07 -0.04 7.74 7.64 1fwfA1 PRO 98 HA -0.06 0.09 0.27 -0.51 4.44 4.23 1fwfA1 PRO 98 HB2 -0.04 -0.00 -0.10 -0.04 2.28 2.09 1fwfA1 PRO 98 HB3 -0.03 -0.03 -0.12 -0.04 2.02 1.80 1fwfA1 PRO 98 HG2 -0.01 0.01 -0.07 -0.04 2.03 1.91 1fwfA1 PRO 98 HG3 -0.02 -0.05 -0.17 -0.04 2.03 1.75 1fwfA1 PRO 98 HD2 0.01 0.28 -0.09 -0.04 3.68 3.84 1fwfA1 PRO 98 HD3 -0.01 0.18 -0.27 -0.04 3.65 3.50 1fwfA1 ILE 99 H -0.02 0.17 -0.33 -0.55 8.25 7.53 1fwfA1 ILE 99 HA -0.04 0.31 0.97 -0.75 4.18 4.66 1fwfA1 ILE 99 HB -0.00 -0.01 -0.01 -0.04 1.89 1.83 1fwfA1 ILE 99 HG12 -0.03 0.08 -0.27 -0.04 1.49 1.22 1fwfA1 ILE 99 HG13 -0.03 -0.04 -0.34 -0.04 1.21 0.76 1fwfA1 ILE 99 HG23 -0.01 -0.03 -0.44 -0.04 0.93 0.41 1fwfA1 ILE 99 HD13 -0.01 -0.01 -0.22 -0.04 0.88 0.60 1fwfA1 ILE 100 H -0.02 0.20 0.11 -0.55 8.25 7.99 1fwfA1 ILE 100 HA -0.00 0.19 0.61 -0.75 4.18 4.23 1fwfA1 ILE 100 HB 0.00 -0.06 0.07 -0.04 1.89 1.87 1fwfA1 ILE 100 HG12 -0.04 0.15 -0.08 -0.04 1.49 1.47 1fwfA1 ILE 100 HG13 -0.00 -0.08 0.09 -0.04 1.21 1.19 1fwfA1 ILE 100 HG23 -0.00 0.04 -0.13 -0.04 0.93 0.80 1fwfA1 ILE 100 HD13 -0.02 0.02 0.01 -0.04 0.88 0.85