============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 2 1.000 111.669 -13.772 159.144 -99.200 -91.000 PHE 26 1.000 106.228 -9.592 160.023 -99.200 -91.000 HIS 39 0.900 107.249 -9.746 163.782 -99.200 -91.000 PHE 63 1.000 110.837 0.487 154.046 -99.200 -91.000 PHE 70 1.000 96.209 4.663 153.566 -99.200 -91.000 HIS 96 0.900 92.868 -3.133 150.350 -99.200 -91.000 PHE 109 1.000 91.451 -12.519 158.765 -99.200 -91.000 TYR 120 0.840 99.047 -14.577 161.581 -99.200 -91.000 TYR 130 0.840 89.434 -13.695 148.881 -99.200 -91.000 TYR 151 0.840 96.316 -9.246 174.666 -99.200 -91.000 HIS 159 0.900 100.183 2.073 164.486 -99.200 -91.000 TYR 165 0.840 112.137 1.244 163.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iwbB1 GLY 46 HA2 0.05 0.09 0.22 -0.51 4.01 3.86 1iwbB1 GLY 46 HA3 0.04 0.02 0.23 -0.51 4.01 3.79 1iwbB1 PHE 47 H 0.41 0.23 0.13 -0.55 8.34 8.55 1iwbB1 PHE 47 HA 0.01 0.01 0.58 -0.75 4.62 4.46 1iwbB1 PHE 47 HB2 0.01 -0.28 0.16 -0.04 3.15 3.00 1iwbB1 PHE 47 HB3 0.01 0.10 0.12 -0.04 3.06 3.24 1iwbB1 PHE 47 HD2 0.02 -0.01 0.04 -0.04 7.28 7.28 1iwbB1 PHE 47 HE2 0.06 0.01 -0.06 -0.04 7.38 7.35 1iwbB1 PHE 47 HZ 0.24 0.06 -0.27 -0.04 7.32 7.30 1iwbB1 LEU 48 H -0.15 0.19 -0.54 -0.55 8.37 7.32 1iwbB1 LEU 48 HA -0.31 0.18 0.90 -0.75 4.35 4.37 1iwbB1 LEU 48 HB2 -0.29 0.10 0.04 -0.04 1.64 1.44 1iwbB1 LEU 48 HB3 -0.21 0.03 -0.15 -0.04 1.64 1.27 1iwbB1 LEU 48 HG -1.71 -0.13 -0.27 -0.04 1.64 -0.51 1iwbB1 LEU 48 HD13 -0.08 0.05 -0.15 -0.04 0.93 0.71 1iwbB1 LEU 48 HD23 -0.47 0.07 -0.11 -0.04 0.89 0.34 1iwbB1 THR 49 H -0.09 0.26 0.16 -0.55 8.28 8.06 1iwbB1 THR 49 HA -0.03 0.19 0.96 -0.75 4.39 4.76 1iwbB1 THR 49 HB -0.02 -0.03 -0.01 -0.04 4.32 4.22 1iwbB1 THR 49 HG23 -0.00 0.03 -0.00 -0.04 1.22 1.20 1iwbB1 GLU 50 H 0.00 0.17 0.10 -0.55 8.60 8.32 1iwbB1 GLU 50 HA 0.01 0.27 0.57 -0.75 4.29 4.39 1iwbB1 GLU 50 HB2 0.03 -0.01 0.18 -0.04 2.09 2.25 1iwbB1 GLU 50 HB3 0.05 -0.04 0.03 -0.04 1.99 1.99 1iwbB1 GLU 50 HG2 0.11 0.02 -0.08 -0.04 2.34 2.35 1iwbB1 GLU 50 HG3 0.04 -0.05 -0.11 -0.04 2.34 2.19 1iwbB1 VAL 51 H 0.00 0.74 0.28 -0.55 8.24 8.71 1iwbB1 VAL 51 HA 0.00 0.17 0.92 -0.75 4.13 4.47 1iwbB1 VAL 51 HB 0.00 -0.03 0.13 -0.04 2.12 2.18 1iwbB1 VAL 51 HG13 -0.00 0.04 -0.15 -0.04 0.97 0.81 1iwbB1 VAL 51 HG23 -0.00 0.02 -0.09 -0.04 0.95 0.84 1iwbB1 GLY 52 H 0.01 0.10 -0.35 -0.55 8.43 7.65 1iwbB1 GLY 52 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 1iwbB1 GLY 52 HA3 0.01 0.16 0.51 -0.51 4.01 4.18 1iwbB1 GLU 53 H 0.01 0.12 0.13 -0.55 8.60 8.31 1iwbB1 GLU 53 HA 0.03 0.10 0.54 -0.75 4.29 4.21 1iwbB1 GLU 53 HB2 0.01 -0.05 0.08 -0.04 2.09 2.08 1iwbB1 GLU 53 HB3 0.01 -0.06 0.16 -0.04 1.99 2.06 1iwbB1 GLU 53 HG2 0.01 0.10 -0.20 -0.04 2.34 2.22 1iwbB1 GLU 53 HG3 0.03 0.19 -0.04 -0.04 2.34 2.48 1iwbB1 ALA 54 H 0.03 0.24 0.29 -0.55 8.40 8.41 1iwbB1 ALA 54 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 1iwbB1 ALA 54 HB3 0.01 -0.00 -0.09 -0.04 1.41 1.29 1iwbB1 ARG 55 H 0.00 0.12 0.18 -0.55 8.46 8.21 1iwbB1 ARG 55 HA 0.01 0.21 0.95 -0.75 4.34 4.75 1iwbB1 ARG 55 HB2 0.00 0.02 -0.07 -0.04 1.90 1.81 1iwbB1 ARG 55 HB3 0.00 -0.04 0.09 -0.04 1.80 1.82 1iwbB1 ARG 55 HG2 0.01 0.01 -0.11 -0.04 1.67 1.54 1iwbB1 ARG 55 HG3 0.01 0.01 -0.21 -0.04 1.67 1.43 1iwbB1 ARG 55 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.13 1iwbB1 ARG 55 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1iwbB1 GLN 56 H 0.00 0.09 0.12 -0.55 8.47 8.14 1iwbB1 GLN 56 HA 0.00 0.08 0.37 -0.75 4.36 4.06 1iwbB1 GLN 56 HB2 0.00 -0.09 0.16 -0.04 2.15 2.18 1iwbB1 GLN 56 HB3 0.00 0.05 0.02 -0.04 2.02 2.05 1iwbB1 GLN 56 HG2 0.00 -0.02 0.05 -0.04 2.40 2.40 1iwbB1 GLN 56 HG3 0.00 -0.05 0.02 -0.04 2.39 2.32 1iwbB1 GLN 56 HE21 0.00 0.01 -0.15 -0.04 6.97 6.80 1iwbB1 GLN 56 HE22 0.00 0.26 0.10 -0.04 7.69 8.01 1iwbB1 GLY 57 H 0.00 0.48 0.25 -0.55 8.43 8.61 1iwbB1 GLY 57 HA2 0.00 -0.02 0.45 -0.51 4.01 3.93 1iwbB1 GLY 57 HA3 0.00 -0.13 0.40 -0.51 4.01 3.77 1iwbB1 THR 58 H 0.00 -0.00 0.24 -0.55 8.28 7.97 1iwbB1 THR 58 HA 0.00 0.35 1.09 -0.75 4.39 5.08 1iwbB1 THR 58 HB 0.00 -0.01 0.13 -0.04 4.32 4.41 1iwbB1 THR 58 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 1iwbB1 GLN 59 H 0.00 -0.01 0.18 -0.55 8.47 8.10 1iwbB1 GLN 59 HA 0.01 0.30 0.94 -0.75 4.36 4.85 1iwbB1 GLN 59 HB2 0.00 -0.06 0.08 -0.04 2.15 2.13 1iwbB1 GLN 59 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 1iwbB1 GLN 59 HG2 0.00 -0.04 -0.35 -0.04 2.40 1.98 1iwbB1 GLN 59 HG3 0.00 -0.01 -0.02 -0.04 2.39 2.32 1iwbB1 GLN 59 HE21 0.00 0.02 0.05 -0.04 6.97 7.00 1iwbB1 GLN 59 HE22 0.00 -0.04 0.05 -0.04 7.69 7.67 1iwbB1 GLN 60 H 0.01 0.19 0.09 -0.55 8.47 8.21 1iwbB1 GLN 60 HA 0.01 0.21 0.06 -0.75 4.36 3.89 1iwbB1 GLN 60 HB2 0.01 -0.05 0.14 -0.04 2.15 2.21 1iwbB1 GLN 60 HB3 0.01 0.13 0.25 -0.04 2.02 2.38 1iwbB1 GLN 60 HG2 0.01 0.30 0.08 -0.04 2.40 2.75 1iwbB1 GLN 60 HG3 0.01 -0.12 0.04 -0.04 2.39 2.28 1iwbB1 GLN 60 HE21 0.01 -0.01 0.04 -0.04 6.97 6.96 1iwbB1 GLN 60 HE22 0.01 -0.07 0.06 -0.04 7.69 7.64 1iwbB1 ASP 61 H 0.01 0.09 -0.86 -0.55 8.40 7.10 1iwbB1 ASP 61 HA 0.01 0.31 0.73 -0.75 4.63 4.93 1iwbB1 ASP 61 HB2 0.01 -0.09 -0.00 -0.04 2.71 2.58 1iwbB1 ASP 61 HB3 0.01 -0.03 0.19 -0.04 2.70 2.82 1iwbB1 GLU 62 H 0.01 0.18 -0.26 -0.55 8.60 7.99 1iwbB1 GLU 62 HA 0.01 0.30 1.10 -0.75 4.29 4.95 1iwbB1 GLU 62 HB2 0.01 0.06 0.02 -0.04 2.09 2.13 1iwbB1 GLU 62 HB3 0.01 -0.06 -0.17 -0.04 1.99 1.72 1iwbB1 GLU 62 HG2 0.01 -0.01 0.06 -0.04 2.34 2.35 1iwbB1 GLU 62 HG3 0.01 -0.00 -0.36 -0.04 2.34 1.94 1iwbB1 VAL 63 H 0.01 0.77 0.45 -0.55 8.24 8.92 1iwbB1 VAL 63 HA 0.02 0.21 0.78 -0.75 4.13 4.38 1iwbB1 VAL 63 HB 0.02 -0.04 -0.02 -0.04 2.12 2.04 1iwbB1 VAL 63 HG13 0.03 -0.02 -0.38 -0.04 0.97 0.56 1iwbB1 VAL 63 HG23 0.04 -0.00 -0.29 -0.04 0.95 0.65 1iwbB1 ILE 64 H 0.01 0.56 0.27 -0.55 8.25 8.54 1iwbB1 ILE 64 HA -0.01 0.32 1.17 -0.75 4.18 4.90 1iwbB1 ILE 64 HB -0.01 0.09 0.12 -0.04 1.89 2.05 1iwbB1 ILE 64 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.38 1iwbB1 ILE 64 HG13 -0.00 -0.11 -0.12 -0.04 1.21 0.94 1iwbB1 ILE 64 HG23 -0.03 -0.02 -0.26 -0.04 0.93 0.59 1iwbB1 ILE 64 HD13 -0.01 0.02 -0.21 -0.04 0.88 0.65 1iwbB1 ILE 65 H -0.03 0.56 0.29 -0.55 8.25 8.52 1iwbB1 ILE 65 HA -0.04 0.16 0.97 -0.75 4.18 4.52 1iwbB1 ILE 65 HB -0.07 -0.07 0.15 -0.04 1.89 1.87 1iwbB1 ILE 65 HG12 -0.01 0.02 -0.10 -0.04 1.49 1.36 1iwbB1 ILE 65 HG13 -0.01 0.01 -0.15 -0.04 1.21 1.01 1iwbB1 ILE 65 HG23 -0.12 -0.01 -0.18 -0.04 0.93 0.57 1iwbB1 ILE 65 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 1iwbB1 ALA 66 H -0.06 0.81 0.30 -0.55 8.40 8.91 1iwbB1 ALA 66 HA -0.11 0.27 1.01 -0.75 4.34 4.76 1iwbB1 ALA 66 HB3 -0.06 -0.04 -0.09 -0.04 1.41 1.17 1iwbB1 VAL 67 H -0.19 0.62 0.40 -0.55 8.24 8.52 1iwbB1 VAL 67 HA -0.29 0.30 1.11 -0.75 4.13 4.50 1iwbB1 VAL 67 HB -0.71 -0.08 0.08 -0.04 2.12 1.36 1iwbB1 VAL 67 HG13 -0.73 0.00 -0.20 -0.04 0.97 0.00 1iwbB1 VAL 67 HG23 -0.20 0.08 -0.07 -0.04 0.95 0.72 1iwbB1 GLY 68 H -0.07 0.33 0.35 -0.55 8.43 8.49 1iwbB1 GLY 68 HA2 -0.06 0.20 0.53 -0.51 4.01 4.16 1iwbB1 GLY 68 HA3 0.02 -0.13 0.43 -0.51 4.01 3.82 1iwbB1 PRO 69 HA -0.24 0.12 0.25 -0.51 4.44 4.06 1iwbB1 PRO 69 HB2 0.20 0.04 -0.03 -0.04 2.28 2.44 1iwbB1 PRO 69 HB3 0.00 0.15 0.12 -0.04 2.02 2.26 1iwbB1 PRO 69 HG2 0.11 0.07 -0.05 -0.04 2.03 2.13 1iwbB1 PRO 69 HG3 0.08 0.03 -0.14 -0.04 2.03 1.96 1iwbB1 PRO 69 HD2 0.03 -0.08 0.19 -0.04 3.68 3.78 1iwbB1 PRO 69 HD3 -0.04 0.26 0.20 -0.04 3.65 4.03 1iwbB1 ALA 70 H 0.03 -0.05 -0.39 -0.55 8.40 7.44 1iwbB1 ALA 70 HA -0.25 0.29 1.05 -0.75 4.34 4.68 1iwbB1 ALA 70 HB3 -0.06 -0.03 0.08 -0.04 1.41 1.37 1iwbB1 PHE 71 H 0.10 0.65 -0.17 -0.55 8.34 8.37 1iwbB1 PHE 71 HA -0.03 -0.06 0.17 -0.75 4.62 3.94 1iwbB1 PHE 71 HB2 -0.15 -0.17 0.05 -0.04 3.15 2.84 1iwbB1 PHE 71 HB3 -0.13 0.14 0.06 -0.04 3.06 3.09 1iwbB1 PHE 71 HD2 -0.20 -0.04 -0.40 -0.04 7.28 6.59 1iwbB1 PHE 71 HE2 -0.06 0.03 -0.17 -0.04 7.38 7.14 1iwbB1 PHE 71 HZ -0.12 -0.03 -0.06 -0.04 7.32 7.07 1iwbB1 GLY 72 H 0.35 0.34 0.31 -0.55 8.43 8.88 1iwbB1 GLY 72 HA2 0.21 -0.09 0.41 -0.51 4.01 4.02 1iwbB1 GLY 72 HA3 0.19 0.02 0.49 -0.51 4.01 4.19 1iwbB1 LEU 73 H 0.02 0.44 -0.15 -0.55 8.37 8.13 1iwbB1 LEU 73 HA -0.02 0.17 0.73 -0.75 4.35 4.47 1iwbB1 LEU 73 HB2 -0.09 0.03 -0.23 -0.04 1.64 1.31 1iwbB1 LEU 73 HB3 -0.19 -0.39 0.25 -0.04 1.64 1.26 1iwbB1 LEU 73 HG -0.05 -0.03 0.02 -0.04 1.64 1.54 1iwbB1 LEU 73 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.78 1iwbB1 LEU 73 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.77 1iwbB1 ALA 74 H -0.25 0.16 0.16 -0.55 8.40 7.92 1iwbB1 ALA 74 HA -0.05 0.07 0.42 -0.75 4.34 4.03 1iwbB1 ALA 74 HB3 -0.18 -0.00 0.11 -0.04 1.41 1.29 1iwbB1 GLN 75 H -0.04 0.28 -0.13 -0.55 8.47 8.03 1iwbB1 GLN 75 HA -0.06 0.19 0.95 -0.75 4.36 4.70 1iwbB1 GLN 75 HB2 0.10 -0.08 0.00 -0.04 2.15 2.12 1iwbB1 GLN 75 HB3 0.08 0.06 -0.02 -0.04 2.02 2.09 1iwbB1 GLN 75 HG2 0.02 0.04 0.02 -0.04 2.40 2.44 1iwbB1 GLN 75 HG3 0.03 0.07 -0.24 -0.04 2.39 2.21 1iwbB1 GLN 75 HE21 0.10 0.18 0.11 -0.04 6.97 7.32 1iwbB1 GLN 75 HE22 0.09 0.04 -0.12 -0.04 7.69 7.66 1iwbB1 THR 76 H -0.27 0.09 0.20 -0.55 8.28 7.75 1iwbB1 THR 76 HA -0.48 0.10 1.00 -0.75 4.39 4.26 1iwbB1 THR 76 HB -0.19 -0.07 0.11 -0.04 4.32 4.13 1iwbB1 THR 76 HG23 -0.08 0.05 -0.26 -0.04 1.22 0.89 1iwbB1 VAL 77 H -0.45 0.10 0.19 -0.55 8.24 7.52 1iwbB1 VAL 77 HA -0.37 0.17 0.84 -0.75 4.13 4.01 1iwbB1 VAL 77 HB -0.11 -0.15 -0.13 -0.04 2.12 1.69 1iwbB1 VAL 77 HG13 -0.16 -0.02 -0.30 -0.04 0.97 0.45 1iwbB1 VAL 77 HG23 -0.10 0.03 -0.05 -0.04 0.95 0.79 1iwbB1 ASN 78 H -0.02 0.37 0.12 -0.55 8.53 8.45 1iwbB1 ASN 78 HA 0.14 0.49 0.72 -0.75 4.76 5.36 1iwbB1 ASN 78 HB2 0.12 0.16 -0.23 -0.04 2.88 2.89 1iwbB1 ASN 78 HB3 0.12 0.05 -0.05 -0.04 2.79 2.86 1iwbB1 ASN 78 HD21 0.12 0.14 -0.06 -0.04 7.03 7.20 1iwbB1 ASN 78 HD22 0.22 0.05 -0.03 -0.04 7.74 7.93 1iwbB1 ILE 79 H 0.04 0.70 0.26 -0.55 8.25 8.71 1iwbB1 ILE 79 HA 0.03 0.08 0.32 -0.75 4.18 3.86 1iwbB1 ILE 79 HB 0.01 -0.05 0.18 -0.04 1.89 1.99 1iwbB1 ILE 79 HG12 -0.24 0.02 -0.01 -0.04 1.49 1.22 1iwbB1 ILE 79 HG13 0.07 0.03 0.14 -0.04 1.21 1.41 1iwbB1 ILE 79 HG23 -0.13 0.03 -0.10 -0.04 0.93 0.69 1iwbB1 ILE 79 HD13 0.09 -0.01 0.01 -0.04 0.88 0.93 1iwbB1 VAL 80 H -0.02 -0.04 -0.49 -0.55 8.24 7.14 1iwbB1 VAL 80 HA 0.00 0.32 0.97 -0.75 4.13 4.67 1iwbB1 VAL 80 HB -0.01 0.02 0.19 -0.04 2.12 2.29 1iwbB1 VAL 80 HG13 -0.23 0.00 -0.09 -0.04 0.97 0.61 1iwbB1 VAL 80 HG23 -0.04 -0.00 -0.05 -0.04 0.95 0.81 1iwbB1 GLY 81 H -0.01 0.52 -0.22 -0.55 8.43 8.17 1iwbB1 GLY 81 HA2 -0.04 0.02 0.21 -0.51 4.01 3.69 1iwbB1 GLY 81 HA3 -0.02 0.13 0.22 -0.51 4.01 3.83 1iwbB1 ILE 82 H -0.01 -0.04 -0.25 -0.55 8.25 7.40 1iwbB1 ILE 82 HA -0.03 0.22 0.73 -0.75 4.18 4.34 1iwbB1 ILE 82 HB 0.02 -0.10 0.03 -0.04 1.89 1.80 1iwbB1 ILE 82 HG12 0.01 0.06 -0.04 -0.04 1.49 1.48 1iwbB1 ILE 82 HG13 0.02 -0.01 -0.12 -0.04 1.21 1.06 1iwbB1 ILE 82 HG23 -0.04 0.03 -0.11 -0.04 0.93 0.77 1iwbB1 ILE 82 HD13 0.09 0.00 -0.05 -0.04 0.88 0.88 1iwbB1 PRO 83 HA -0.18 0.26 0.55 -0.51 4.44 4.56 1iwbB1 PRO 83 HB2 -0.15 -0.37 0.13 -0.04 2.28 1.85 1iwbB1 PRO 83 HB3 -0.16 0.13 0.18 -0.04 2.02 2.14 1iwbB1 PRO 83 HG2 -0.09 0.03 0.14 -0.04 2.03 2.07 1iwbB1 PRO 83 HG3 -0.09 0.17 0.15 -0.04 2.03 2.21 1iwbB1 PRO 83 HD2 -0.07 -0.00 0.23 -0.04 3.68 3.80 1iwbB1 PRO 83 HD3 -0.06 0.31 0.36 -0.04 3.65 4.22 1iwbB1 HIS 84 H -0.29 0.85 0.32 -0.55 8.41 8.74 1iwbB1 HIS 84 HA -0.25 0.06 0.39 -0.75 4.63 4.08 1iwbB1 HIS 84 HB2 -0.27 0.06 0.12 -0.04 3.26 3.12 1iwbB1 HIS 84 HB3 -0.68 0.01 -0.06 -0.04 3.20 2.43 1iwbB1 HIS 84 HD2 -0.31 -0.02 -0.33 -0.04 6.97 6.27 1iwbB1 HIS 84 HE1 -0.23 -0.05 -0.29 -0.04 7.75 7.13 1iwbB1 LYS 85 H -0.29 0.14 -0.20 -0.55 8.42 7.51 1iwbB1 LYS 85 HA -0.90 0.10 0.44 -0.75 4.32 3.21 1iwbB1 LYS 85 HB2 -0.51 0.03 0.12 -0.04 1.87 1.46 1iwbB1 LYS 85 HB3 -0.33 0.05 -0.04 -0.04 1.79 1.43 1iwbB1 LYS 85 HG2 -0.81 -0.02 0.05 -0.04 1.46 0.64 1iwbB1 LYS 85 HG3 -1.49 0.01 0.04 -0.04 1.46 -0.02 1iwbB1 LYS 85 HD2 -0.25 0.06 0.01 -0.04 1.69 1.46 1iwbB1 LYS 85 HD3 -0.21 0.01 -0.04 -0.04 1.68 1.40 1iwbB1 LYS 85 HE2 -0.06 0.03 -0.01 -0.04 2.99 2.91 1iwbB1 LYS 85 HE3 -0.07 -0.13 0.01 -0.04 2.99 2.76 1iwbB1 SER 86 H -0.15 0.18 -0.20 -0.55 8.46 7.74 1iwbB1 SER 86 HA -0.09 0.09 0.43 -0.75 4.49 4.17 1iwbB1 SER 86 HB2 -0.08 0.07 0.00 -0.04 3.95 3.90 1iwbB1 SER 86 HB3 -0.06 0.00 0.07 -0.04 3.93 3.90 1iwbB1 ILE 87 H -0.10 0.39 -0.31 -0.55 8.25 7.68 1iwbB1 ILE 87 HA -0.32 0.04 0.38 -0.75 4.18 3.53 1iwbB1 ILE 87 HB -0.09 0.06 0.04 -0.04 1.89 1.86 1iwbB1 ILE 87 HG12 -1.29 -0.00 -0.12 -0.04 1.49 0.04 1iwbB1 ILE 87 HG13 -0.29 -0.04 -0.15 -0.04 1.21 0.69 1iwbB1 ILE 87 HG23 -0.69 0.01 -0.24 -0.04 0.93 -0.04 1iwbB1 ILE 87 HD13 -0.06 -0.00 -0.21 -0.04 0.88 0.58 1iwbB1 LEU 88 H 0.08 0.47 -0.16 -0.55 8.37 8.21 1iwbB1 LEU 88 HA 0.02 0.06 0.38 -0.75 4.35 4.05 1iwbB1 LEU 88 HB2 0.33 0.16 0.11 -0.04 1.64 2.20 1iwbB1 LEU 88 HB3 0.22 0.01 -0.03 -0.04 1.64 1.81 1iwbB1 LEU 88 HG 0.05 -0.02 -0.04 -0.04 1.64 1.59 1iwbB1 LEU 88 HD13 -0.10 0.00 -0.09 -0.04 0.93 0.70 1iwbB1 LEU 88 HD23 0.15 0.00 -0.09 -0.04 0.89 0.91 1iwbB1 ARG 89 H 0.00 0.38 -0.33 -0.55 8.46 7.96 1iwbB1 ARG 89 HA 0.03 0.02 0.32 -0.75 4.34 3.96 1iwbB1 ARG 89 HB2 -0.02 0.03 0.10 -0.04 1.90 1.97 1iwbB1 ARG 89 HB3 -0.03 0.04 0.15 -0.04 1.80 1.92 1iwbB1 ARG 89 HG2 -0.00 0.01 -0.29 -0.04 1.67 1.34 1iwbB1 ARG 89 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.61 1iwbB1 ARG 89 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.13 1iwbB1 ARG 89 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 1iwbB1 GLU 90 H -0.02 0.55 -0.12 -0.55 8.60 8.46 1iwbB1 GLU 90 HA 0.01 0.01 0.46 -0.75 4.29 4.02 1iwbB1 GLU 90 HB2 -0.00 0.07 0.17 -0.04 2.09 2.29 1iwbB1 GLU 90 HB3 0.05 -0.00 -0.01 -0.04 1.99 1.98 1iwbB1 GLU 90 HG2 -0.01 0.09 0.09 -0.04 2.34 2.47 1iwbB1 GLU 90 HG3 0.02 -0.12 0.03 -0.04 2.34 2.23 1iwbB1 VAL 91 H 0.00 0.61 -0.34 -0.55 8.24 7.97 1iwbB1 VAL 91 HA 0.05 0.08 0.30 -0.75 4.13 3.81 1iwbB1 VAL 91 HB 0.01 0.03 0.17 -0.04 2.12 2.29 1iwbB1 VAL 91 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 1iwbB1 VAL 91 HG23 0.07 0.07 -0.08 -0.04 0.95 0.97 1iwbB1 ILE 92 H 0.02 1.00 0.03 -0.55 8.25 8.75 1iwbB1 ILE 92 HA 0.01 -0.03 0.41 -0.75 4.18 3.82 1iwbB1 ILE 92 HB 0.03 0.10 0.18 -0.04 1.89 2.15 1iwbB1 ILE 92 HG12 0.01 -0.04 0.00 -0.04 1.49 1.42 1iwbB1 ILE 92 HG13 0.03 0.11 0.04 -0.04 1.21 1.34 1iwbB1 ILE 92 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 1iwbB1 ILE 92 HD13 0.05 -0.03 -0.06 -0.04 0.88 0.80 1iwbB1 ALA 93 H 0.01 0.75 -0.10 -0.55 8.40 8.52 1iwbB1 ALA 93 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 1iwbB1 ALA 93 HB3 0.01 0.00 0.09 -0.04 1.41 1.46 1iwbB1 GLY 94 H 0.01 0.56 -0.15 -0.55 8.43 8.30 1iwbB1 GLY 94 HA2 0.00 -0.03 0.33 -0.51 4.01 3.80 1iwbB1 GLY 94 HA3 0.01 0.16 0.29 -0.51 4.01 3.96 1iwbB1 ILE 95 H 0.01 0.35 -0.32 -0.55 8.25 7.75 1iwbB1 ILE 95 HA 0.01 0.13 0.35 -0.75 4.18 3.92 1iwbB1 ILE 95 HB 0.01 -0.04 0.15 -0.04 1.89 1.97 1iwbB1 ILE 95 HG12 0.02 -0.04 -0.02 -0.04 1.49 1.41 1iwbB1 ILE 95 HG13 0.02 0.06 0.05 -0.04 1.21 1.29 1iwbB1 ILE 95 HG23 0.01 0.01 -0.37 -0.04 0.93 0.54 1iwbB1 ILE 95 HD13 0.01 -0.04 -0.12 -0.04 0.88 0.69 1iwbB1 GLU 96 H 0.01 0.35 0.10 -0.55 8.60 8.51 1iwbB1 GLU 96 HA 0.01 0.26 0.49 -0.75 4.29 4.30 1iwbB1 GLU 96 HB2 0.01 0.13 0.14 -0.04 2.09 2.33 1iwbB1 GLU 96 HB3 0.01 -0.06 0.00 -0.04 1.99 1.90 1iwbB1 GLU 96 HG2 0.01 0.02 0.13 -0.04 2.34 2.45 1iwbB1 GLU 96 HG3 0.01 -0.06 0.18 -0.04 2.34 2.43 1iwbB1 GLU 97 H 0.00 0.66 -0.45 -0.55 8.60 8.27 1iwbB1 GLU 97 HA 0.00 -0.08 0.42 -0.75 4.29 3.88 1iwbB1 GLU 97 HB2 0.00 0.42 0.16 -0.04 2.09 2.63 1iwbB1 GLU 97 HB3 -0.00 0.12 0.01 -0.04 1.99 2.07 1iwbB1 GLU 97 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 1iwbB1 GLU 97 HG3 -0.00 -0.07 0.05 -0.04 2.34 2.27 1iwbB1 GLU 98 H 0.00 0.94 -0.29 -0.55 8.60 8.70 1iwbB1 GLU 98 HA -0.01 0.09 0.79 -0.75 4.29 4.42 1iwbB1 GLU 98 HB2 -0.00 0.24 0.21 -0.04 2.09 2.49 1iwbB1 GLU 98 HB3 -0.01 -0.09 0.11 -0.04 1.99 1.96 1iwbB1 GLU 98 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.21 1iwbB1 GLU 98 HG3 -0.02 0.03 0.08 -0.04 2.34 2.39 1iwbB1 GLY 99 H 0.00 0.57 -0.16 -0.55 8.43 8.30 1iwbB1 GLY 99 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 1iwbB1 GLY 99 HA3 0.00 0.05 0.47 -0.51 4.01 4.02 1iwbB1 ILE 100 H 0.00 0.16 -0.30 -0.55 8.25 7.56 1iwbB1 ILE 100 HA 0.01 0.20 0.73 -0.75 4.18 4.37 1iwbB1 ILE 100 HB 0.01 -0.03 -0.21 -0.04 1.89 1.62 1iwbB1 ILE 100 HG12 0.00 0.12 -0.35 -0.04 1.49 1.22 1iwbB1 ILE 100 HG13 0.01 -0.07 -0.11 -0.04 1.21 1.01 1iwbB1 ILE 100 HG23 0.02 0.01 -0.37 -0.04 0.93 0.55 1iwbB1 ILE 100 HD13 0.01 0.04 -0.19 -0.04 0.88 0.70 1iwbB1 LYS 101 H 0.01 0.92 0.39 -0.55 8.42 9.18 1iwbB1 LYS 101 HA 0.01 0.10 0.89 -0.75 4.32 4.57 1iwbB1 LYS 101 HB2 0.01 -0.03 0.11 -0.04 1.87 1.91 1iwbB1 LYS 101 HB3 0.00 -0.02 0.01 -0.04 1.79 1.75 1iwbB1 LYS 101 HG2 0.00 -0.05 0.01 -0.04 1.46 1.38 1iwbB1 LYS 101 HG3 0.01 0.02 -0.08 -0.04 1.46 1.36 1iwbB1 LYS 101 HD2 0.01 0.29 0.01 -0.04 1.69 1.96 1iwbB1 LYS 101 HD3 0.00 -0.10 -0.03 -0.04 1.68 1.51 1iwbB1 LYS 101 HE2 0.00 -0.07 0.04 -0.04 2.99 2.92 1iwbB1 LYS 101 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 1iwbB1 ALA 102 H 0.01 0.19 0.21 -0.55 8.40 8.26 1iwbB1 ALA 102 HA 0.00 0.30 1.04 -0.75 4.34 4.93 1iwbB1 ALA 102 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1iwbB1 ARG 103 H -0.00 0.66 0.37 -0.55 8.46 8.94 1iwbB1 ARG 103 HA -0.01 0.15 0.97 -0.75 4.34 4.70 1iwbB1 ARG 103 HB2 -0.00 -0.01 -0.03 -0.04 1.90 1.82 1iwbB1 ARG 103 HB3 -0.01 -0.01 0.10 -0.04 1.80 1.84 1iwbB1 ARG 103 HG2 -0.01 0.00 -0.15 -0.04 1.67 1.47 1iwbB1 ARG 103 HG3 -0.01 0.02 0.13 -0.04 1.67 1.76 1iwbB1 ARG 103 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 1iwbB1 ARG 103 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 1iwbB1 VAL 104 H -0.02 0.24 0.24 -0.55 8.24 8.15 1iwbB1 VAL 104 HA -0.06 0.32 1.09 -0.75 4.13 4.73 1iwbB1 VAL 104 HB -0.05 -0.01 0.09 -0.04 2.12 2.11 1iwbB1 VAL 104 HG13 -0.11 0.01 -0.10 -0.04 0.97 0.73 1iwbB1 VAL 104 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.73 1iwbB1 ILE 105 H -0.08 0.59 0.39 -0.55 8.25 8.60 1iwbB1 ILE 105 HA -0.04 0.21 1.00 -0.75 4.18 4.59 1iwbB1 ILE 105 HB -0.02 0.06 -0.15 -0.04 1.89 1.74 1iwbB1 ILE 105 HG12 -0.07 0.03 -0.01 -0.04 1.49 1.41 1iwbB1 ILE 105 HG13 -0.07 -0.02 -0.53 -0.04 1.21 0.54 1iwbB1 ILE 105 HG23 -0.02 0.00 -0.32 -0.04 0.93 0.55 1iwbB1 ILE 105 HD13 -0.02 -0.00 -0.23 -0.04 0.88 0.58 1iwbB1 ARG 106 H -0.06 0.65 0.29 -0.55 8.46 8.79 1iwbB1 ARG 106 HA -0.22 0.22 0.90 -0.75 4.34 4.48 1iwbB1 ARG 106 HB2 -0.13 -0.02 -0.03 -0.04 1.90 1.67 1iwbB1 ARG 106 HB3 -0.15 -0.07 0.11 -0.04 1.80 1.65 1iwbB1 ARG 106 HG2 -1.10 0.05 -0.27 -0.04 1.67 0.30 1iwbB1 ARG 106 HG3 -0.31 0.08 -0.16 -0.04 1.67 1.24 1iwbB1 ARG 106 HD2 0.14 -0.05 -0.07 -0.04 3.22 3.19 1iwbB1 ARG 106 HD3 -0.11 0.08 -0.03 -0.04 3.22 3.12 1iwbB1 CYS 107 H -0.30 0.66 0.29 -0.55 8.50 8.60 1iwbB1 CYS 107 HA -0.16 0.18 1.01 -0.75 4.58 4.85 1iwbB1 CYS 107 HB2 -0.10 -0.01 0.01 -0.04 2.97 2.83 1iwbB1 CYS 107 HB3 -0.03 -0.10 0.06 -0.04 2.97 2.86 1iwbB1 PHE 108 H 0.11 0.05 0.21 -0.55 8.34 8.16 1iwbB1 PHE 108 HA 0.04 0.23 1.01 -0.75 4.62 5.15 1iwbB1 PHE 108 HB2 0.01 0.24 0.07 -0.04 3.15 3.43 1iwbB1 PHE 108 HB3 0.03 -0.09 0.15 -0.04 3.06 3.11 1iwbB1 PHE 108 HD2 0.03 0.16 -0.08 -0.04 7.28 7.35 1iwbB1 PHE 108 HE2 0.02 -0.04 -0.01 -0.04 7.38 7.31 1iwbB1 PHE 108 HZ 0.00 -0.05 -0.06 -0.04 7.32 7.18 1iwbB1 LYS 109 H 0.11 0.01 0.16 -0.55 8.42 8.15 1iwbB1 LYS 109 HA 0.06 0.21 0.28 -0.75 4.32 4.12 1iwbB1 LYS 109 HB2 0.05 -0.01 0.05 -0.04 1.87 1.92 1iwbB1 LYS 109 HB3 0.01 -0.02 0.06 -0.04 1.79 1.79 1iwbB1 LYS 109 HG2 0.05 -0.12 0.08 -0.04 1.46 1.43 1iwbB1 LYS 109 HG3 0.10 0.14 0.04 -0.04 1.46 1.70 1iwbB1 LYS 109 HD2 0.04 0.02 -0.04 -0.04 1.69 1.66 1iwbB1 LYS 109 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.57 1iwbB1 LYS 109 HE2 0.05 0.01 -0.70 -0.04 2.99 2.32 1iwbB1 LYS 109 HE3 0.05 0.03 -0.16 -0.04 2.99 2.87 1iwbB1 SER 110 H 0.05 0.22 -0.26 -0.55 8.46 7.92 1iwbB1 SER 110 HA 0.01 0.17 0.45 -0.75 4.49 4.36 1iwbB1 SER 110 HB2 -0.13 0.19 -0.03 -0.04 3.95 3.94 1iwbB1 SER 110 HB3 0.04 -0.03 -0.13 -0.04 3.93 3.76 1iwbB1 SER 111 H 0.07 0.21 0.08 -0.55 8.46 8.28 1iwbB1 SER 111 HA 0.08 0.18 0.55 -0.75 4.49 4.56 1iwbB1 SER 111 HB2 0.11 -0.07 0.03 -0.04 3.95 3.98 1iwbB1 SER 111 HB3 0.03 0.11 -0.06 -0.04 3.93 3.96 1iwbB1 ASP 112 H 0.16 0.02 -0.24 -0.55 8.40 7.80 1iwbB1 ASP 112 HA 0.15 0.08 0.43 -0.75 4.63 4.54 1iwbB1 ASP 112 HB2 0.19 0.10 0.06 -0.04 2.71 3.02 1iwbB1 ASP 112 HB3 0.35 -0.03 0.02 -0.04 2.70 2.99 1iwbB1 VAL 113 H 0.06 0.17 0.11 -0.55 8.24 8.03 1iwbB1 VAL 113 HA 0.06 0.09 0.06 -0.75 4.13 3.59 1iwbB1 VAL 113 HB 0.04 -0.02 0.04 -0.04 2.12 2.14 1iwbB1 VAL 113 HG13 0.03 0.00 -0.25 -0.04 0.97 0.71 1iwbB1 VAL 113 HG23 0.05 0.00 -0.32 -0.04 0.95 0.64 1iwbB1 ALA 114 H 0.03 0.06 -0.25 -0.55 8.40 7.69 1iwbB1 ALA 114 HA 0.02 0.14 0.30 -0.75 4.34 4.04 1iwbB1 ALA 114 HB3 -0.14 0.08 -0.07 -0.04 1.41 1.24 1iwbB1 PHE 115 H 0.15 0.06 -0.34 -0.55 8.34 7.66 1iwbB1 PHE 115 HA -0.05 0.10 0.33 -0.75 4.62 4.25 1iwbB1 PHE 115 HB2 0.01 -0.04 -0.03 -0.04 3.15 3.05 1iwbB1 PHE 115 HB3 -0.00 0.03 -0.10 -0.04 3.06 2.94 1iwbB1 PHE 115 HD2 0.00 -0.04 -0.05 -0.04 7.28 7.15 1iwbB1 PHE 115 HE2 0.00 0.03 -0.05 -0.04 7.38 7.33 1iwbB1 PHE 115 HZ 0.01 0.03 -0.04 -0.04 7.32 7.28 1iwbB1 VAL 116 H 0.11 0.58 -0.30 -0.55 8.24 8.09 1iwbB1 VAL 116 HA 0.03 0.00 0.32 -0.75 4.13 3.73 1iwbB1 VAL 116 HB 0.03 0.07 -0.05 -0.04 2.12 2.13 1iwbB1 VAL 116 HG13 -0.04 -0.01 -0.43 -0.04 0.97 0.45 1iwbB1 VAL 116 HG23 0.03 -0.00 -0.25 -0.04 0.95 0.68 1iwbB1 ALA 117 H -0.01 0.63 -0.21 -0.55 8.40 8.26 1iwbB1 ALA 117 HA -0.03 -0.01 0.26 -0.75 4.34 3.81 1iwbB1 ALA 117 HB3 0.02 0.02 0.03 -0.04 1.41 1.45 1iwbB1 VAL 118 H -0.19 0.57 -0.17 -0.55 8.24 7.90 1iwbB1 VAL 118 HA -0.31 0.01 0.27 -0.75 4.13 3.34 1iwbB1 VAL 118 HB -0.10 0.04 0.12 -0.04 2.12 2.15 1iwbB1 VAL 118 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.64 1iwbB1 VAL 118 HG23 -0.49 0.05 -0.02 -0.04 0.95 0.46 1iwbB1 GLU 119 H -0.01 0.56 -0.22 -0.55 8.60 8.38 1iwbB1 GLU 119 HA 0.00 0.02 0.36 -0.75 4.29 3.92 1iwbB1 GLU 119 HB2 -0.00 0.11 0.05 -0.04 2.09 2.21 1iwbB1 GLU 119 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 1iwbB1 GLU 119 HG2 0.05 -0.03 0.02 -0.04 2.34 2.35 1iwbB1 GLU 119 HG3 0.05 0.17 0.05 -0.04 2.34 2.57 1iwbB1 GLY 120 H -0.04 0.38 -0.45 -0.55 8.43 7.77 1iwbB1 GLY 120 HA2 -0.02 0.03 0.31 -0.51 4.01 3.82 1iwbB1 GLY 120 HA3 -0.03 0.02 0.16 -0.51 4.01 3.65 1iwbB1 ASN 121 H -0.06 0.51 -0.05 -0.55 8.53 8.38 1iwbB1 ASN 121 HA -0.01 0.03 0.12 -0.75 4.76 4.15 1iwbB1 ASN 121 HB2 0.00 0.13 -0.07 -0.04 2.88 2.90 1iwbB1 ASN 121 HB3 -0.02 -0.08 -0.21 -0.04 2.79 2.44 1iwbB1 ASN 121 HD21 -0.37 0.05 -0.19 -0.04 7.03 6.49 1iwbB1 ASN 121 HD22 -0.29 -0.11 -0.29 -0.04 7.74 7.01 1iwbB1 ARG 122 H -0.03 0.38 -0.56 -0.55 8.46 7.69 1iwbB1 ARG 122 HA -0.01 0.03 0.41 -0.75 4.34 4.01 1iwbB1 ARG 122 HB2 -0.01 0.22 0.10 -0.04 1.90 2.17 1iwbB1 ARG 122 HB3 -0.00 -0.05 -0.06 -0.04 1.80 1.64 1iwbB1 ARG 122 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 1iwbB1 ARG 122 HG3 -0.03 0.08 -0.02 -0.04 1.67 1.67 1iwbB1 ARG 122 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 1iwbB1 ARG 122 HD3 0.00 -0.06 -0.04 -0.04 3.22 3.08 1iwbB1 LEU 123 H -0.01 0.23 -0.31 -0.55 8.37 7.73 1iwbB1 LEU 123 HA 0.00 0.14 0.65 -0.75 4.35 4.39 1iwbB1 LEU 123 HB2 -0.00 0.01 -0.06 -0.04 1.64 1.55 1iwbB1 LEU 123 HB3 0.00 -0.03 -0.13 -0.04 1.64 1.44 1iwbB1 LEU 123 HG 0.00 0.05 -0.12 -0.04 1.64 1.53 1iwbB1 LEU 123 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.72 1iwbB1 LEU 123 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.66 1iwbB1 SER 124 H -0.00 0.32 -0.46 -0.55 8.46 7.77 1iwbB1 SER 124 HA 0.00 0.02 0.62 -0.75 4.49 4.38 1iwbB1 SER 124 HB2 0.00 0.16 0.02 -0.04 3.95 4.09 1iwbB1 SER 124 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 1iwbB1 GLY 125 H 0.00 0.11 0.20 -0.55 8.43 8.20 1iwbB1 GLY 125 HA2 0.01 0.20 0.19 -0.51 4.01 3.90 1iwbB1 GLY 125 HA3 0.01 0.09 0.26 -0.51 4.01 3.86 1iwbB1 SER 126 H 0.01 -0.01 -0.27 -0.55 8.46 7.65 1iwbB1 SER 126 HA 0.02 0.22 0.90 -0.75 4.49 4.87 1iwbB1 SER 126 HB2 0.03 0.15 0.26 -0.04 3.95 4.34 1iwbB1 SER 126 HB3 0.02 0.13 0.19 -0.04 3.93 4.22 1iwbB1 GLY 127 H 0.01 0.21 -0.28 -0.55 8.43 7.82 1iwbB1 GLY 127 HA2 0.01 0.20 0.43 -0.51 4.01 4.14 1iwbB1 GLY 127 HA3 0.01 0.12 0.64 -0.51 4.01 4.27 1iwbB1 ILE 128 H 0.02 0.00 -0.41 -0.55 8.25 7.31 1iwbB1 ILE 128 HA 0.02 0.30 1.00 -0.75 4.18 4.75 1iwbB1 ILE 128 HB 0.05 -0.06 0.08 -0.04 1.89 1.92 1iwbB1 ILE 128 HG12 0.06 0.08 -0.13 -0.04 1.49 1.46 1iwbB1 ILE 128 HG13 0.11 -0.01 -0.12 -0.04 1.21 1.14 1iwbB1 ILE 128 HG23 0.07 0.00 -0.11 -0.04 0.93 0.85 1iwbB1 ILE 128 HD13 -0.00 0.02 -0.23 -0.04 0.88 0.63 1iwbB1 SER 129 H 0.03 0.55 0.25 -0.55 8.46 8.74 1iwbB1 SER 129 HA 0.02 0.22 0.78 -0.75 4.49 4.75 1iwbB1 SER 129 HB2 -0.01 0.00 -0.02 -0.04 3.95 3.88 1iwbB1 SER 129 HB3 -0.00 0.01 -0.54 -0.04 3.93 3.35 1iwbB1 ILE 130 H 0.01 0.74 0.41 -0.55 8.25 8.86 1iwbB1 ILE 130 HA 0.05 0.38 0.98 -0.75 4.18 4.84 1iwbB1 ILE 130 HB 0.01 -0.08 0.14 -0.04 1.89 1.92 1iwbB1 ILE 130 HG12 0.07 0.05 -0.06 -0.04 1.49 1.51 1iwbB1 ILE 130 HG13 0.05 -0.07 -0.38 -0.04 1.21 0.77 1iwbB1 ILE 130 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.77 1iwbB1 ILE 130 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.74 1iwbB1 GLY 131 H 0.04 0.52 0.31 -0.55 8.43 8.76 1iwbB1 GLY 131 HA2 -0.04 0.33 0.93 -0.51 4.01 4.73 1iwbB1 GLY 131 HA3 0.01 -0.03 0.34 -0.51 4.01 3.83 1iwbB1 ILE 132 H -0.09 0.70 0.35 -0.55 8.25 8.67 1iwbB1 ILE 132 HA 0.04 0.34 1.00 -0.75 4.18 4.81 1iwbB1 ILE 132 HB -0.33 -0.04 0.01 -0.04 1.89 1.48 1iwbB1 ILE 132 HG12 0.07 0.05 -0.21 -0.04 1.49 1.35 1iwbB1 ILE 132 HG13 -0.06 0.01 -0.55 -0.04 1.21 0.56 1iwbB1 ILE 132 HG23 0.11 0.03 -0.20 -0.04 0.93 0.83 1iwbB1 ILE 132 HD13 -0.10 -0.01 -0.19 -0.04 0.88 0.54 1iwbB1 GLN 133 H 0.08 0.54 0.16 -0.55 8.47 8.70 1iwbB1 GLN 133 HA 0.09 0.10 0.79 -0.75 4.36 4.58 1iwbB1 GLN 133 HB2 0.11 -0.09 0.11 -0.04 2.15 2.23 1iwbB1 GLN 133 HB3 0.14 -0.07 0.11 -0.04 2.02 2.15 1iwbB1 GLN 133 HG2 0.10 0.17 -0.01 -0.04 2.40 2.63 1iwbB1 GLN 133 HG3 0.07 0.03 -0.05 -0.04 2.39 2.40 1iwbB1 GLN 133 HE21 -0.12 -0.03 0.03 -0.04 6.97 6.82 1iwbB1 GLN 133 HE22 0.14 0.52 0.19 -0.04 7.69 8.51 1iwbB1 SER 134 H 0.15 0.16 0.13 -0.55 8.46 8.35 1iwbB1 SER 134 HA -0.04 0.11 0.30 -0.75 4.49 4.11 1iwbB1 SER 134 HB2 0.14 -0.01 0.05 -0.04 3.95 4.09 1iwbB1 SER 134 HB3 0.20 0.09 -0.09 -0.04 3.93 4.09 1iwbB1 LYS 135 H 0.14 0.03 -0.28 -0.55 8.42 7.75 1iwbB1 LYS 135 HA 0.12 0.20 0.54 -0.75 4.32 4.42 1iwbB1 LYS 135 HB2 0.07 -0.02 0.13 -0.04 1.87 2.01 1iwbB1 LYS 135 HB3 0.10 0.08 0.04 -0.04 1.79 1.97 1iwbB1 LYS 135 HG2 0.13 -0.04 0.01 -0.04 1.46 1.51 1iwbB1 LYS 135 HG3 0.09 -0.12 -0.05 -0.04 1.46 1.34 1iwbB1 LYS 135 HD2 0.07 -0.02 0.05 -0.04 1.69 1.76 1iwbB1 LYS 135 HD3 0.12 0.09 0.05 -0.04 1.68 1.90 1iwbB1 LYS 135 HE2 0.03 0.10 -0.01 -0.04 2.99 3.06 1iwbB1 LYS 135 HE3 0.07 -0.02 0.01 -0.04 2.99 3.00 1iwbB1 GLY 136 H 0.15 0.45 -0.42 -0.55 8.43 8.07 1iwbB1 GLY 136 HA2 0.24 0.08 0.22 -0.51 4.01 4.03 1iwbB1 GLY 136 HA3 0.17 0.15 0.92 -0.51 4.01 4.74 1iwbB1 THR 137 H 0.10 -0.04 -0.15 -0.55 8.28 7.64 1iwbB1 THR 137 HA 0.08 0.15 0.43 -0.75 4.39 4.29 1iwbB1 THR 137 HB 0.06 -0.11 0.06 -0.04 4.32 4.28 1iwbB1 THR 137 HG23 0.04 0.04 -0.02 -0.04 1.22 1.24 1iwbB1 THR 138 H 0.12 0.34 0.30 -0.55 8.28 8.50 1iwbB1 THR 138 HA 0.10 0.39 1.15 -0.75 4.39 5.27 1iwbB1 THR 138 HB 0.08 -0.09 0.03 -0.04 4.32 4.30 1iwbB1 THR 138 HG23 0.09 0.02 -0.10 -0.04 1.22 1.18 1iwbB1 VAL 139 H 0.09 0.61 0.34 -0.55 8.24 8.73 1iwbB1 VAL 139 HA 0.10 0.15 0.98 -0.75 4.13 4.61 1iwbB1 VAL 139 HB 0.03 -0.09 -0.24 -0.04 2.12 1.78 1iwbB1 VAL 139 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.91 1iwbB1 VAL 139 HG23 -0.03 0.03 -0.16 -0.04 0.95 0.75 1iwbB1 ILE 140 H 0.06 0.74 0.35 -0.55 8.25 8.85 1iwbB1 ILE 140 HA 0.06 0.30 1.33 -0.75 4.18 5.12 1iwbB1 ILE 140 HB 0.02 -0.17 0.27 -0.04 1.89 1.96 1iwbB1 ILE 140 HG12 0.15 0.04 -0.04 -0.04 1.49 1.60 1iwbB1 ILE 140 HG13 0.29 -0.10 -0.06 -0.04 1.21 1.29 1iwbB1 ILE 140 HG23 0.05 0.04 -0.02 -0.04 0.93 0.96 1iwbB1 ILE 140 HD13 0.29 0.00 -0.04 -0.04 0.88 1.08 1iwbB1 HIS 141 H 0.07 0.69 0.34 -0.55 8.41 8.97 1iwbB1 HIS 141 HA -0.09 0.09 0.89 -0.75 4.63 4.76 1iwbB1 HIS 141 HB2 -0.05 -0.09 -0.12 -0.04 3.26 2.97 1iwbB1 HIS 141 HB3 -0.05 0.00 -0.16 -0.04 3.20 2.95 1iwbB1 HIS 141 HD2 -0.10 -0.17 0.00 -0.04 6.97 6.66 1iwbB1 HIS 141 HE1 -0.09 0.10 -0.30 -0.04 7.75 7.42 1iwbB1 GLN 142 H 0.50 0.22 0.08 -0.55 8.47 8.72 1iwbB1 GLN 142 HA 0.03 0.36 1.00 -0.75 4.36 4.99 1iwbB1 GLN 142 HB2 -0.09 0.05 -0.18 -0.04 2.15 1.89 1iwbB1 GLN 142 HB3 -0.07 -0.12 -0.06 -0.04 2.02 1.73 1iwbB1 GLN 142 HG2 -0.01 0.01 -0.36 -0.04 2.40 2.00 1iwbB1 GLN 142 HG3 -0.01 0.12 -0.07 -0.04 2.39 2.39 1iwbB1 GLN 142 HE21 -0.05 -0.00 -0.06 -0.04 6.97 6.82 1iwbB1 GLN 142 HE22 -0.06 -0.08 -0.10 -0.04 7.69 7.41 1iwbB1 GLN 143 H 0.02 0.78 0.32 -0.55 8.47 9.03 1iwbB1 GLN 143 HA -0.00 -0.09 0.37 -0.75 4.36 3.89 1iwbB1 GLN 143 HB2 -0.00 0.19 0.17 -0.04 2.15 2.47 1iwbB1 GLN 143 HB3 0.01 0.03 0.21 -0.04 2.02 2.23 1iwbB1 GLN 143 HG2 0.00 -0.02 -0.10 -0.04 2.40 2.25 1iwbB1 GLN 143 HG3 -0.00 -0.10 -0.05 -0.04 2.39 2.20 1iwbB1 GLN 143 HE21 -0.00 0.07 0.04 -0.04 6.97 7.04 1iwbB1 GLN 143 HE22 -0.00 -0.09 -0.01 -0.04 7.69 7.54 1iwbB1 GLY 144 H 0.00 0.11 0.13 -0.55 8.43 8.12 1iwbB1 GLY 144 HA2 0.00 -0.05 0.32 -0.51 4.01 3.77 1iwbB1 GLY 144 HA3 0.00 0.16 0.67 -0.51 4.01 4.34 1iwbB1 LEU 145 H 0.04 0.56 -0.20 -0.55 8.37 8.22 1iwbB1 LEU 145 HA 0.00 0.05 0.56 -0.75 4.35 4.21 1iwbB1 LEU 145 HB2 0.17 0.01 0.03 -0.04 1.64 1.81 1iwbB1 LEU 145 HB3 -0.01 0.01 -0.13 -0.04 1.64 1.47 1iwbB1 LEU 145 HG -0.03 0.11 -0.07 -0.04 1.64 1.61 1iwbB1 LEU 145 HD13 -0.20 -0.06 -0.18 -0.04 0.93 0.45 1iwbB1 LEU 145 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.72 1iwbB1 PRO 146 HA 0.00 0.11 0.51 -0.51 4.44 4.55 1iwbB1 PRO 146 HB2 -0.01 -0.14 -0.11 -0.04 2.28 1.97 1iwbB1 PRO 146 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 1iwbB1 PRO 146 HG2 -0.02 0.01 0.04 -0.04 2.03 2.03 1iwbB1 PRO 146 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1iwbB1 PRO 146 HD2 -0.02 0.06 0.19 -0.04 3.68 3.87 1iwbB1 PRO 146 HD3 -0.00 0.26 0.22 -0.04 3.65 4.08 1iwbB1 PRO 147 HA -0.21 0.14 0.28 -0.51 4.44 4.14 1iwbB1 PRO 147 HB2 -0.49 -0.03 -0.01 -0.04 2.28 1.71 1iwbB1 PRO 147 HB3 -0.94 -0.03 -0.04 -0.04 2.02 0.97 1iwbB1 PRO 147 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 1iwbB1 PRO 147 HG3 -0.11 0.09 0.05 -0.04 2.03 2.01 1iwbB1 PRO 147 HD2 -0.03 0.05 0.16 -0.04 3.68 3.82 1iwbB1 PRO 147 HD3 -0.02 0.20 0.20 -0.04 3.65 3.99 1iwbB1 LEU 148 H -0.07 0.10 -0.26 -0.55 8.37 7.59 1iwbB1 LEU 148 HA -0.07 0.09 0.42 -0.75 4.35 4.03 1iwbB1 LEU 148 HB2 -0.03 0.02 0.01 -0.04 1.64 1.60 1iwbB1 LEU 148 HB3 -0.03 0.01 0.12 -0.04 1.64 1.69 1iwbB1 LEU 148 HG -0.06 -0.03 -0.07 -0.04 1.64 1.43 1iwbB1 LEU 148 HD13 0.05 0.00 -0.03 -0.04 0.93 0.92 1iwbB1 LEU 148 HD23 -0.08 0.01 -0.19 -0.04 0.89 0.59 1iwbB1 SER 149 H -0.01 0.39 -0.85 -0.55 8.46 7.45 1iwbB1 SER 149 HA -0.10 0.11 0.75 -0.75 4.49 4.49 1iwbB1 SER 149 HB2 -0.04 -0.11 -0.01 -0.04 3.95 3.74 1iwbB1 SER 149 HB3 -0.10 0.05 -0.07 -0.04 3.93 3.77 1iwbB1 ASN 150 H -0.20 0.25 0.12 -0.55 8.53 8.16 1iwbB1 ASN 150 HA -0.68 0.08 0.43 -0.75 4.76 3.84 1iwbB1 ASN 150 HB2 -0.26 0.11 0.07 -0.04 2.88 2.75 1iwbB1 ASN 150 HB3 -0.35 0.08 -0.14 -0.04 2.79 2.34 1iwbB1 ASN 150 HD21 -0.13 -0.02 -0.24 -0.04 7.03 6.60 1iwbB1 ASN 150 HD22 -0.14 0.07 -0.48 -0.04 7.74 7.14 1iwbB1 LEU 151 H -0.29 0.60 0.34 -0.55 8.37 8.48 1iwbB1 LEU 151 HA -0.23 0.13 0.80 -0.75 4.35 4.30 1iwbB1 LEU 151 HB2 -0.34 0.09 0.09 -0.04 1.64 1.45 1iwbB1 LEU 151 HB3 -0.67 -0.00 -0.03 -0.04 1.64 0.90 1iwbB1 LEU 151 HG -0.29 -0.08 -0.17 -0.04 1.64 1.06 1iwbB1 LEU 151 HD13 -0.77 0.02 -0.11 -0.04 0.93 0.03 1iwbB1 LEU 151 HD23 -0.29 0.02 -0.03 -0.04 0.89 0.55 1iwbB1 GLU 152 H -0.14 0.37 0.32 -0.55 8.60 8.61 1iwbB1 GLU 152 HA -0.19 0.19 0.65 -0.75 4.29 4.19 1iwbB1 GLU 152 HB2 0.13 -0.06 0.03 -0.04 2.09 2.14 1iwbB1 GLU 152 HB3 -0.24 0.00 0.03 -0.04 1.99 1.74 1iwbB1 GLU 152 HG2 0.00 0.11 0.08 -0.04 2.34 2.50 1iwbB1 GLU 152 HG3 0.11 0.02 -0.43 -0.04 2.34 2.00 1iwbB1 LEU 153 H -0.49 0.32 0.16 -0.55 8.37 7.81 1iwbB1 LEU 153 HA -0.19 0.13 0.95 -0.75 4.35 4.48 1iwbB1 LEU 153 HB2 -0.17 0.05 -0.16 -0.04 1.64 1.32 1iwbB1 LEU 153 HB3 -0.22 0.02 0.03 -0.04 1.64 1.44 1iwbB1 LEU 153 HG -0.12 -0.05 -0.28 -0.04 1.64 1.15 1iwbB1 LEU 153 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.81 1iwbB1 LEU 153 HD23 -0.08 0.01 -0.09 -0.04 0.89 0.69 1iwbB1 PHE 154 H 0.01 0.63 0.22 -0.55 8.34 8.65 1iwbB1 PHE 154 HA -0.04 0.17 0.74 -0.75 4.62 4.74 1iwbB1 PHE 154 HB2 -0.07 -0.01 0.22 -0.04 3.15 3.25 1iwbB1 PHE 154 HB3 -0.10 -0.03 0.06 -0.04 3.06 2.95 1iwbB1 PHE 154 HD2 -0.05 0.03 -0.16 -0.04 7.28 7.05 1iwbB1 PHE 154 HE2 -0.02 0.06 -0.18 -0.04 7.38 7.20 1iwbB1 PHE 154 HZ -0.00 -0.00 -0.09 -0.04 7.32 7.18 1iwbB1 PRO 155 HA 0.01 0.06 0.36 -0.51 4.44 4.35 1iwbB1 PRO 155 HB2 -0.02 0.02 0.07 -0.04 2.28 2.31 1iwbB1 PRO 155 HB3 -0.04 0.03 -0.00 -0.04 2.02 1.97 1iwbB1 PRO 155 HG2 -0.03 0.04 -0.07 -0.04 2.03 1.93 1iwbB1 PRO 155 HG3 -0.07 0.09 -0.02 -0.04 2.03 1.99 1iwbB1 PRO 155 HD2 -0.04 0.14 0.13 -0.04 3.68 3.87 1iwbB1 PRO 155 HD3 -0.16 0.33 -0.29 -0.04 3.65 3.48 1iwbB1 GLN 156 H 0.04 0.18 -0.47 -0.55 8.47 7.67 1iwbB1 GLN 156 HA 0.02 0.16 0.81 -0.75 4.36 4.60 1iwbB1 GLN 156 HB2 0.02 0.12 0.10 -0.04 2.15 2.35 1iwbB1 GLN 156 HB3 0.02 -0.07 0.07 -0.04 2.02 1.99 1iwbB1 GLN 156 HG2 0.02 0.02 -0.00 -0.04 2.40 2.40 1iwbB1 GLN 156 HG3 0.01 0.02 -0.36 -0.04 2.39 2.02 1iwbB1 GLN 156 HE21 0.01 -0.07 0.02 -0.04 6.97 6.89 1iwbB1 GLN 156 HE22 0.00 0.07 -0.04 -0.04 7.69 7.68 1iwbB1 ALA 157 H 0.02 0.18 -0.13 -0.55 8.40 7.92 1iwbB1 ALA 157 HA 0.01 0.10 0.20 -0.75 4.34 3.90 1iwbB1 ALA 157 HB3 0.03 0.01 -0.05 -0.04 1.41 1.36 1iwbB1 PRO 158 HA -0.20 0.04 0.26 -0.51 4.44 4.03 1iwbB1 PRO 158 HB2 -0.16 0.01 -0.09 -0.04 2.28 2.00 1iwbB1 PRO 158 HB3 -0.78 0.07 0.02 -0.04 2.02 1.30 1iwbB1 PRO 158 HG2 -0.17 0.05 -0.02 -0.04 2.03 1.85 1iwbB1 PRO 158 HG3 -0.56 0.05 -0.01 -0.04 2.03 1.46 1iwbB1 PRO 158 HD2 -0.04 0.04 -0.28 -0.04 3.68 3.36 1iwbB1 PRO 158 HD3 -0.07 0.02 0.00 -0.04 3.65 3.57 1iwbB1 LEU 159 H -0.03 0.45 -0.51 -0.55 8.37 7.73 1iwbB1 LEU 159 HA -0.01 0.11 0.52 -0.75 4.35 4.21 1iwbB1 LEU 159 HB2 0.01 0.11 -0.04 -0.04 1.64 1.67 1iwbB1 LEU 159 HB3 0.01 -0.05 -0.00 -0.04 1.64 1.55 1iwbB1 LEU 159 HG 0.01 0.03 -0.05 -0.04 1.64 1.58 1iwbB1 LEU 159 HD13 0.02 -0.01 -0.27 -0.04 0.93 0.63 1iwbB1 LEU 159 HD23 0.02 -0.04 -0.28 -0.04 0.89 0.55 1iwbB1 LEU 160 H -0.04 0.47 -0.13 -0.55 8.37 8.12 1iwbB1 LEU 160 HA -0.14 -0.03 0.51 -0.75 4.35 3.94 1iwbB1 LEU 160 HB2 -0.10 0.08 0.10 -0.04 1.64 1.68 1iwbB1 LEU 160 HB3 -0.64 -0.03 -0.01 -0.04 1.64 0.92 1iwbB1 LEU 160 HG -0.07 0.03 -0.05 -0.04 1.64 1.51 1iwbB1 LEU 160 HD13 -0.17 -0.01 -0.05 -0.04 0.93 0.66 1iwbB1 LEU 160 HD23 -0.19 -0.01 -0.10 -0.04 0.89 0.55 1iwbB1 THR 161 H -0.08 0.02 0.22 -0.55 8.28 7.90 1iwbB1 THR 161 HA 0.06 0.34 0.95 -0.75 4.39 4.98 1iwbB1 THR 161 HB 0.03 -0.06 0.20 -0.04 4.32 4.45 1iwbB1 THR 161 HG23 0.00 0.09 -0.04 -0.04 1.22 1.23 1iwbB1 LEU 162 H 0.07 0.24 0.13 -0.55 8.37 8.26 1iwbB1 LEU 162 HA 0.20 0.10 0.50 -0.75 4.35 4.39 1iwbB1 LEU 162 HB2 0.03 0.01 0.10 -0.04 1.64 1.73 1iwbB1 LEU 162 HB3 0.03 0.06 0.03 -0.04 1.64 1.72 1iwbB1 LEU 162 HG 0.03 -0.01 0.05 -0.04 1.64 1.66 1iwbB1 LEU 162 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1iwbB1 LEU 162 HD23 -0.04 0.04 -0.19 -0.04 0.89 0.66 1iwbB1 GLU 163 H 0.03 0.09 -0.18 -0.55 8.60 7.99 1iwbB1 GLU 163 HA 0.02 0.15 0.52 -0.75 4.29 4.23 1iwbB1 GLU 163 HB2 -0.01 0.02 0.01 -0.04 2.09 2.07 1iwbB1 GLU 163 HB3 -0.00 0.09 0.05 -0.04 1.99 2.08 1iwbB1 GLU 163 HG2 0.00 0.08 0.01 -0.04 2.34 2.40 1iwbB1 GLU 163 HG3 0.01 -0.16 0.06 -0.04 2.34 2.22 1iwbB1 THR 164 H -0.03 0.00 -0.20 -0.55 8.28 7.51 1iwbB1 THR 164 HA -0.11 0.11 0.34 -0.75 4.39 3.97 1iwbB1 THR 164 HB -0.33 0.10 0.13 -0.04 4.32 4.18 1iwbB1 THR 164 HG23 -0.33 0.03 -0.07 -0.04 1.22 0.81 1iwbB1 TYR 165 H 0.01 0.41 -0.29 -0.55 8.29 7.87 1iwbB1 TYR 165 HA -0.15 0.03 0.26 -0.75 4.56 3.95 1iwbB1 TYR 165 HB2 -0.04 0.05 0.10 -0.04 3.06 3.13 1iwbB1 TYR 165 HB3 -0.04 0.04 -0.08 -0.04 2.98 2.86 1iwbB1 TYR 165 HD2 -0.04 0.07 -0.18 -0.04 7.15 6.96 1iwbB1 TYR 165 HE2 -0.00 0.04 -0.17 -0.04 6.85 6.68 1iwbB1 ARG 166 H 0.06 0.40 -0.34 -0.55 8.46 8.03 1iwbB1 ARG 166 HA 0.03 0.23 0.32 -0.75 4.34 4.17 1iwbB1 ARG 166 HB2 0.02 0.10 0.24 -0.04 1.90 2.22 1iwbB1 ARG 166 HB3 0.00 0.01 0.07 -0.04 1.80 1.84 1iwbB1 ARG 166 HG2 0.01 0.11 0.14 -0.04 1.67 1.89 1iwbB1 ARG 166 HG3 0.01 -0.08 0.07 -0.04 1.67 1.63 1iwbB1 ARG 166 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.13 1iwbB1 ARG 166 HD3 0.00 0.02 -0.09 -0.04 3.22 3.12 1iwbB1 GLN 167 H -0.03 0.60 -0.05 -0.55 8.47 8.44 1iwbB1 GLN 167 HA -0.02 0.02 0.43 -0.75 4.36 4.04 1iwbB1 GLN 167 HB2 -0.05 0.10 0.16 -0.04 2.15 2.32 1iwbB1 GLN 167 HB3 -0.08 0.06 0.02 -0.04 2.02 1.98 1iwbB1 GLN 167 HG2 -0.02 -0.03 0.01 -0.04 2.40 2.31 1iwbB1 GLN 167 HG3 -0.02 -0.00 0.01 -0.04 2.39 2.34 1iwbB1 GLN 167 HE21 -0.02 0.02 0.02 -0.04 6.97 6.95 1iwbB1 GLN 167 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 1iwbB1 ILE 168 H -0.12 0.54 -0.25 -0.55 8.25 7.87 1iwbB1 ILE 168 HA -0.06 -0.01 0.36 -0.75 4.18 3.71 1iwbB1 ILE 168 HB -0.18 0.08 0.14 -0.04 1.89 1.89 1iwbB1 ILE 168 HG12 -1.01 -0.04 -0.09 -0.04 1.49 0.31 1iwbB1 ILE 168 HG13 -0.68 0.12 -0.08 -0.04 1.21 0.53 1iwbB1 ILE 168 HG23 -0.04 -0.02 -0.24 -0.04 0.93 0.59 1iwbB1 ILE 168 HD13 -1.06 -0.04 -0.18 -0.04 0.88 -0.44 1iwbB1 GLY 169 H -0.00 0.59 -0.18 -0.55 8.43 8.29 1iwbB1 GLY 169 HA2 0.03 -0.04 0.46 -0.51 4.01 3.94 1iwbB1 GLY 169 HA3 0.02 0.17 0.37 -0.51 4.01 4.06 1iwbB1 LYS 170 H -0.01 0.44 -0.16 -0.55 8.42 8.14 1iwbB1 LYS 170 HA -0.01 0.24 0.38 -0.75 4.32 4.17 1iwbB1 LYS 170 HB2 -0.02 -0.00 0.18 -0.04 1.87 1.99 1iwbB1 LYS 170 HB3 -0.03 -0.02 -0.04 -0.04 1.79 1.66 1iwbB1 LYS 170 HG2 -0.02 -0.02 -0.00 -0.04 1.46 1.38 1iwbB1 LYS 170 HG3 -0.01 0.19 0.07 -0.04 1.46 1.68 1iwbB1 LYS 170 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 1iwbB1 LYS 170 HD3 -0.01 -0.06 -0.06 -0.04 1.68 1.51 1iwbB1 LYS 170 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1iwbB1 LYS 170 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 1iwbB1 ASN 171 H -0.01 0.62 -0.08 -0.55 8.53 8.51 1iwbB1 ASN 171 HA -0.17 0.00 0.26 -0.75 4.76 4.11 1iwbB1 ASN 171 HB2 0.07 0.06 0.10 -0.04 2.88 3.07 1iwbB1 ASN 171 HB3 0.05 -0.02 -0.11 -0.04 2.79 2.67 1iwbB1 ASN 171 HD21 0.00 0.43 -0.12 -0.04 7.03 7.31 1iwbB1 ASN 171 HD22 0.08 -0.07 -0.12 -0.04 7.74 7.58 1iwbB1 ALA 172 H 0.07 0.36 -0.48 -0.55 8.40 7.80 1iwbB1 ALA 172 HA 0.33 0.02 0.33 -0.75 4.34 4.27 1iwbB1 ALA 172 HB3 0.09 0.03 -0.00 -0.04 1.41 1.49 1iwbB1 ALA 173 H 0.03 0.43 -0.10 -0.55 8.40 8.22 1iwbB1 ALA 173 HA 0.03 -0.02 0.32 -0.75 4.34 3.92 1iwbB1 ALA 173 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 1iwbB1 ARG 174 H -0.06 0.53 -0.24 -0.55 8.46 8.14 1iwbB1 ARG 174 HA -0.05 0.02 0.33 -0.75 4.34 3.89 1iwbB1 ARG 174 HB2 -0.27 0.12 0.01 -0.04 1.90 1.71 1iwbB1 ARG 174 HB3 -0.13 -0.11 0.01 -0.04 1.80 1.54 1iwbB1 ARG 174 HG2 -0.06 -0.01 -0.01 -0.04 1.67 1.55 1iwbB1 ARG 174 HG3 -0.10 0.24 -0.10 -0.04 1.67 1.68 1iwbB1 ARG 174 HD2 -0.06 -0.01 -0.05 -0.04 3.22 3.06 1iwbB1 ARG 174 HD3 -0.09 -0.05 -0.09 -0.04 3.22 2.95 1iwbB1 TYR 175 H -0.05 0.51 -0.27 -0.55 8.29 7.93 1iwbB1 TYR 175 HA 0.00 0.11 0.56 -0.75 4.56 4.48 1iwbB1 TYR 175 HB2 0.01 0.21 0.26 -0.04 3.06 3.50 1iwbB1 TYR 175 HB3 0.01 -0.07 0.01 -0.04 2.98 2.88 1iwbB1 TYR 175 HD2 0.01 -0.01 -0.10 -0.04 7.15 7.00 1iwbB1 TYR 175 HE2 0.02 -0.06 -0.11 -0.04 6.85 6.65 1iwbB1 ALA 176 H 0.11 0.55 0.03 -0.55 8.40 8.54 1iwbB1 ALA 176 HA 0.06 0.05 0.48 -0.75 4.34 4.17 1iwbB1 ALA 176 HB3 0.05 -0.01 0.08 -0.04 1.41 1.48 1iwbB1 LYS 177 H 0.03 0.45 -0.31 -0.55 8.42 8.04 1iwbB1 LYS 177 HA 0.02 0.06 0.58 -0.75 4.32 4.22 1iwbB1 LYS 177 HB2 -0.00 0.05 0.11 -0.04 1.87 1.98 1iwbB1 LYS 177 HB3 -0.00 -0.09 0.06 -0.04 1.79 1.72 1iwbB1 LYS 177 HG2 0.00 -0.07 0.01 -0.04 1.46 1.36 1iwbB1 LYS 177 HG3 0.01 -0.00 -0.06 -0.04 1.46 1.37 1iwbB1 LYS 177 HD2 0.00 -0.04 -0.16 -0.04 1.69 1.45 1iwbB1 LYS 177 HD3 -0.01 0.01 -0.37 -0.04 1.68 1.27 1iwbB1 LYS 177 HE2 -0.01 -0.10 -0.01 -0.04 2.99 2.84 1iwbB1 LYS 177 HE3 -0.00 0.48 0.07 -0.04 2.99 3.49 1iwbB1 ARG 178 H 0.05 0.36 -0.58 -0.55 8.46 7.75 1iwbB1 ARG 178 HA 0.06 0.10 0.36 -0.75 4.34 4.10 1iwbB1 ARG 178 HB2 0.02 0.16 -0.38 -0.04 1.90 1.66 1iwbB1 ARG 178 HB3 0.02 -0.12 0.28 -0.04 1.80 1.94 1iwbB1 ARG 178 HG2 0.02 -0.08 -0.01 -0.04 1.67 1.56 1iwbB1 ARG 178 HG3 0.03 -0.08 0.06 -0.04 1.67 1.64 1iwbB1 ARG 178 HD2 0.05 0.11 0.10 -0.04 3.22 3.44 1iwbB1 ARG 178 HD3 0.04 0.08 -0.18 -0.04 3.22 3.11 1iwbB1 GLU 179 H 0.00 0.76 0.06 -0.55 8.60 8.89 1iwbB1 GLU 179 HA -0.01 0.09 0.74 -0.75 4.29 4.36 1iwbB1 GLU 179 HB2 -0.07 0.05 0.02 -0.04 2.09 2.04 1iwbB1 GLU 179 HB3 -0.05 -0.15 0.01 -0.04 1.99 1.76 1iwbB1 GLU 179 HG2 -0.02 -0.08 -0.02 -0.04 2.34 2.18 1iwbB1 GLU 179 HG3 -0.01 0.11 -0.21 -0.04 2.34 2.18 1iwbB1 SER 180 H -0.02 0.08 -0.01 -0.55 8.46 7.96 1iwbB1 SER 180 HA 0.03 0.28 0.88 -0.75 4.49 4.92 1iwbB1 SER 180 HB2 0.00 -0.08 0.18 -0.04 3.95 4.02 1iwbB1 SER 180 HB3 0.03 0.01 0.08 -0.04 3.93 4.01 1iwbB1 PRO 181 HA -0.09 -0.02 0.22 -0.51 4.44 4.04 1iwbB1 PRO 181 HB2 -0.18 0.13 -0.16 -0.04 2.28 2.02 1iwbB1 PRO 181 HB3 -0.20 -0.02 -0.01 -0.04 2.02 1.75 1iwbB1 PRO 181 HG2 -0.79 -0.00 -0.14 -0.04 2.03 1.06 1iwbB1 PRO 181 HG3 -0.80 0.11 -0.07 -0.04 2.03 1.23 1iwbB1 PRO 181 HD2 -0.27 0.21 -0.12 -0.04 3.68 3.46 1iwbB1 PRO 181 HD3 -0.26 0.07 -0.52 -0.04 3.65 2.89 1iwbB1 GLN 182 H -0.04 0.03 0.11 -0.55 8.47 8.02 1iwbB1 GLN 182 HA -0.00 0.15 0.70 -0.75 4.36 4.46 1iwbB1 GLN 182 HB2 -0.01 -0.09 0.15 -0.04 2.15 2.15 1iwbB1 GLN 182 HB3 -0.00 0.09 -0.05 -0.04 2.02 2.02 1iwbB1 GLN 182 HG2 -0.00 0.06 0.08 -0.04 2.40 2.50 1iwbB1 GLN 182 HG3 -0.01 -0.05 0.04 -0.04 2.39 2.33 1iwbB1 GLN 182 HE21 0.00 -0.05 0.01 -0.04 6.97 6.89 1iwbB1 GLN 182 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.66 1iwbB1 PRO 183 HA 0.09 -0.00 0.32 -0.51 4.44 4.34 1iwbB1 PRO 183 HB2 0.02 -0.00 -0.07 -0.04 2.28 2.18 1iwbB1 PRO 183 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 1iwbB1 PRO 183 HG2 0.01 -0.03 0.07 -0.04 2.03 2.04 1iwbB1 PRO 183 HG3 0.05 0.10 0.07 -0.04 2.03 2.21 1iwbB1 PRO 183 HD2 0.01 0.01 0.18 -0.04 3.68 3.84 1iwbB1 PRO 183 HD3 0.03 0.29 0.25 -0.04 3.65 4.17 1iwbB1 VAL 184 H 0.17 0.03 0.08 -0.55 8.24 7.96 1iwbB1 VAL 184 HA 0.07 0.09 0.46 -0.75 4.13 4.00 1iwbB1 VAL 184 HB 0.49 -0.05 -0.01 -0.04 2.12 2.51 1iwbB1 VAL 184 HG13 0.03 0.02 -0.04 -0.04 0.97 0.94 1iwbB1 VAL 184 HG23 0.12 -0.01 -0.06 -0.04 0.95 0.96 1iwbB1 PRO 185 HA 0.03 0.03 0.38 -0.51 4.44 4.37 1iwbB1 PRO 185 HB2 0.03 -0.04 -0.03 -0.04 2.28 2.20 1iwbB1 PRO 185 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 1iwbB1 PRO 185 HG2 0.01 -0.02 0.05 -0.04 2.03 2.04 1iwbB1 PRO 185 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 1iwbB1 PRO 185 HD2 0.03 0.00 0.16 -0.04 3.68 3.83 1iwbB1 PRO 185 HD3 0.03 0.22 0.20 -0.04 3.65 4.06 1iwbB1 THR 186 H 0.01 0.08 0.14 -0.55 8.28 7.96 1iwbB1 THR 186 HA 0.01 0.08 0.37 -0.75 4.39 4.10 1iwbB1 THR 186 HB -0.00 -0.04 0.11 -0.04 4.32 4.35 1iwbB1 THR 186 HG23 -0.02 -0.02 -0.18 -0.04 1.22 0.97 1iwbB1 LEU 187 H 0.04 0.19 0.16 -0.55 8.37 8.22 1iwbB1 LEU 187 HA 0.02 0.16 0.86 -0.75 4.35 4.64 1iwbB1 LEU 187 HB2 0.07 -0.05 0.12 -0.04 1.64 1.73 1iwbB1 LEU 187 HB3 0.03 -0.04 -0.04 -0.04 1.64 1.54 1iwbB1 LEU 187 HG 0.06 0.19 -0.19 -0.04 1.64 1.66 1iwbB1 LEU 187 HD13 0.01 0.00 -0.12 -0.04 0.93 0.78 1iwbB1 LEU 187 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 1iwbB1 ASN 188 H 0.01 0.29 0.04 -0.55 8.53 8.33 1iwbB1 ASN 188 HA 0.01 0.10 0.79 -0.75 4.76 4.90 1iwbB1 ASN 188 HB2 -0.00 0.06 -0.21 -0.04 2.88 2.69 1iwbB1 ASN 188 HB3 0.00 0.03 0.01 -0.04 2.79 2.80 1iwbB1 ASN 188 HD21 0.00 -0.01 -0.14 -0.04 7.03 6.84 1iwbB1 ASN 188 HD22 0.00 0.02 -0.10 -0.04 7.74 7.62 1iwbB1 ASP 189 H 0.02 0.22 0.08 -0.55 8.40 8.18 1iwbB1 ASP 189 HA 0.02 0.27 1.04 -0.75 4.63 5.21 1iwbB1 ASP 189 HB2 0.03 0.15 -0.07 -0.04 2.71 2.77 1iwbB1 ASP 189 HB3 0.04 -0.02 0.09 -0.04 2.70 2.77 1iwbB1 GLN 190 H 0.02 0.27 0.10 -0.55 8.47 8.32 1iwbB1 GLN 190 HA 0.02 0.09 0.32 -0.75 4.36 4.04 1iwbB1 GLN 190 HB2 0.01 0.05 0.10 -0.04 2.15 2.27 1iwbB1 GLN 190 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1iwbB1 GLN 190 HG2 0.01 -0.07 -0.00 -0.04 2.40 2.30 1iwbB1 GLN 190 HG3 0.01 0.06 -0.02 -0.04 2.39 2.39 1iwbB1 GLN 190 HE21 0.01 0.04 0.02 -0.04 6.97 7.00 1iwbB1 GLN 190 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1iwbB1 MET 191 H 0.03 0.04 -0.43 -0.55 8.47 7.56 1iwbB1 MET 191 HA 0.02 0.25 0.80 -0.75 4.52 4.84 1iwbB1 MET 191 HB2 0.03 -0.00 0.01 -0.04 2.15 2.14 1iwbB1 MET 191 HB3 0.01 0.02 0.08 -0.04 2.03 2.11 1iwbB1 MET 191 HG2 0.01 -0.06 -0.13 -0.04 2.63 2.41 1iwbB1 MET 191 HG3 0.01 0.05 -0.02 -0.04 2.56 2.56 1iwbB1 MET 191 HE3 0.01 0.01 -0.15 -0.04 2.10 1.93 1iwbB1 ALA 192 H 0.05 0.40 -0.26 -0.55 8.40 8.05 1iwbB1 ALA 192 HA 0.18 0.06 0.39 -0.75 4.34 4.21 1iwbB1 ALA 192 HB3 0.07 -0.01 0.10 -0.04 1.41 1.53 1iwbB1 ARG 193 H 0.05 0.22 -0.14 -0.55 8.46 8.04 1iwbB1 ARG 193 HA 0.08 -0.03 0.46 -0.75 4.34 4.09 1iwbB1 ARG 193 HB2 0.04 0.00 0.08 -0.04 1.90 1.98 1iwbB1 ARG 193 HB3 0.03 0.10 0.12 -0.04 1.80 2.00 1iwbB1 ARG 193 HG2 0.02 0.08 -0.27 -0.04 1.67 1.46 1iwbB1 ARG 193 HG3 0.03 -0.11 -0.04 -0.04 1.67 1.51 1iwbB1 ARG 193 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 1iwbB1 ARG 193 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 1iwbB1 PRO 194 HA -0.00 0.03 0.50 -0.51 4.44 4.46 1iwbB1 PRO 194 HB2 -0.01 0.12 0.11 -0.04 2.28 2.46 1iwbB1 PRO 194 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1iwbB1 PRO 194 HG2 0.01 0.08 0.13 -0.04 2.03 2.20 1iwbB1 PRO 194 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 1iwbB1 PRO 194 HD2 0.03 -0.05 -0.26 -0.04 3.68 3.35 1iwbB1 PRO 194 HD3 0.02 0.08 0.10 -0.04 3.65 3.81 1iwbB1 LYS 195 H -0.01 0.53 -0.23 -0.55 8.42 8.15 1iwbB1 LYS 195 HA -0.17 0.14 0.58 -0.75 4.32 4.11 1iwbB1 LYS 195 HB2 -0.90 -0.01 -0.06 -0.04 1.87 0.85 1iwbB1 LYS 195 HB3 -0.39 -0.03 0.10 -0.04 1.79 1.42 1iwbB1 LYS 195 HG2 -0.06 -0.05 0.01 -0.04 1.46 1.32 1iwbB1 LYS 195 HG3 0.02 0.17 0.03 -0.04 1.46 1.64 1iwbB1 LYS 195 HD2 0.07 -0.01 -0.05 -0.04 1.69 1.66 1iwbB1 LYS 195 HD3 -0.09 -0.00 -0.02 -0.04 1.68 1.53 1iwbB1 LYS 195 HE2 0.05 -0.09 -0.18 -0.04 2.99 2.74 1iwbB1 LYS 195 HE3 0.07 -0.01 -0.07 -0.04 2.99 2.94 1iwbB1 TYR 196 H 0.09 0.43 0.04 -0.55 8.29 8.29 1iwbB1 TYR 196 HA 0.02 0.23 1.15 -0.75 4.56 5.21 1iwbB1 TYR 196 HB2 0.02 0.11 0.06 -0.04 3.06 3.21 1iwbB1 TYR 196 HB3 0.03 -0.13 0.13 -0.04 2.98 2.97 1iwbB1 TYR 196 HD2 0.02 0.00 0.04 -0.04 7.15 7.17 1iwbB1 TYR 196 HE2 0.02 0.03 -0.01 -0.04 6.85 6.85 1iwbB1 GLN 197 H 0.07 0.76 0.22 -0.55 8.47 8.97 1iwbB1 GLN 197 HA 0.08 0.02 0.45 -0.75 4.36 4.15 1iwbB1 GLN 197 HB2 0.05 -0.05 0.17 -0.04 2.15 2.28 1iwbB1 GLN 197 HB3 0.04 0.11 0.14 -0.04 2.02 2.27 1iwbB1 GLN 197 HG2 0.03 0.02 -0.17 -0.04 2.40 2.24 1iwbB1 GLN 197 HG3 0.04 -0.06 0.06 -0.04 2.39 2.38 1iwbB1 GLN 197 HE21 0.02 0.03 0.00 -0.04 6.97 6.98 1iwbB1 GLN 197 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 1iwbB1 ALA 198 H 0.04 0.23 -0.11 -0.55 8.40 8.01 1iwbB1 ALA 198 HA 0.04 0.07 0.41 -0.75 4.34 4.11 1iwbB1 ALA 198 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 1iwbB1 LYS 199 H 0.07 0.14 -0.22 -0.55 8.42 7.85 1iwbB1 LYS 199 HA 0.07 0.06 0.47 -0.75 4.32 4.17 1iwbB1 LYS 199 HB2 0.18 0.05 0.20 -0.04 1.87 2.26 1iwbB1 LYS 199 HB3 0.16 0.01 0.03 -0.04 1.79 1.95 1iwbB1 LYS 199 HG2 0.09 -0.01 0.08 -0.04 1.46 1.58 1iwbB1 LYS 199 HG3 0.05 -0.04 0.07 -0.04 1.46 1.50 1iwbB1 LYS 199 HD2 0.08 0.09 0.14 -0.04 1.69 1.96 1iwbB1 LYS 199 HD3 0.17 0.03 0.08 -0.04 1.68 1.91 1iwbB1 LYS 199 HE2 0.02 -0.04 0.04 -0.04 2.99 2.97 1iwbB1 LYS 199 HE3 -0.04 0.03 0.08 -0.04 2.99 3.03 1iwbB1 SER 200 H 0.11 0.76 -0.04 -0.55 8.46 8.75 1iwbB1 SER 200 HA 0.09 -0.06 0.50 -0.75 4.49 4.26 1iwbB1 SER 200 HB2 0.08 -0.04 0.13 -0.04 3.95 4.08 1iwbB1 SER 200 HB3 0.08 0.13 0.24 -0.04 3.93 4.33 1iwbB1 ALA 201 H 0.07 0.71 -0.05 -0.55 8.40 8.58 1iwbB1 ALA 201 HA 0.11 -0.04 0.42 -0.75 4.34 4.08 1iwbB1 ALA 201 HB3 0.06 0.03 0.12 -0.04 1.41 1.58 1iwbB1 ILE 202 H 0.07 0.49 -0.20 -0.55 8.25 8.05 1iwbB1 ILE 202 HA 0.06 0.04 0.53 -0.75 4.18 4.05 1iwbB1 ILE 202 HB 0.06 0.08 0.19 -0.04 1.89 2.18 1iwbB1 ILE 202 HG12 0.04 -0.04 0.03 -0.04 1.49 1.48 1iwbB1 ILE 202 HG13 0.05 0.19 0.11 -0.04 1.21 1.52 1iwbB1 ILE 202 HG23 0.04 -0.01 -0.04 -0.04 0.93 0.88 1iwbB1 ILE 202 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 1iwbB1 LEU 203 H 0.09 0.61 -0.01 -0.55 8.37 8.51 1iwbB1 LEU 203 HA 0.08 0.06 0.46 -0.75 4.35 4.19 1iwbB1 LEU 203 HB2 0.11 0.04 0.14 -0.04 1.64 1.89 1iwbB1 LEU 203 HB3 0.10 -0.12 0.01 -0.04 1.64 1.59 1iwbB1 LEU 203 HG 0.08 0.22 0.07 -0.04 1.64 1.97 1iwbB1 LEU 203 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 1iwbB1 LEU 203 HD23 0.06 -0.00 -0.02 -0.04 0.89 0.88 1iwbB1 HIS 204 H 0.18 0.63 -0.17 -0.55 8.41 8.50 1iwbB1 HIS 204 HA 0.07 -0.06 0.52 -0.75 4.63 4.40 1iwbB1 HIS 204 HB2 0.06 0.00 0.11 -0.04 3.26 3.39 1iwbB1 HIS 204 HB3 0.05 0.14 0.11 -0.04 3.20 3.46 1iwbB1 HIS 204 HD2 0.07 -0.07 0.04 -0.04 6.97 6.96 1iwbB1 HIS 204 HE1 0.05 0.00 -0.08 -0.04 7.75 7.68 1iwbB1 ILE 205 H 0.09 0.61 -0.11 -0.55 8.25 8.29 1iwbB1 ILE 205 HA -0.06 0.01 0.47 -0.75 4.18 3.84 1iwbB1 ILE 205 HB 0.04 0.13 0.24 -0.04 1.89 2.26 1iwbB1 ILE 205 HG12 0.03 -0.05 0.05 -0.04 1.49 1.48 1iwbB1 ILE 205 HG13 0.07 0.03 0.10 -0.04 1.21 1.36 1iwbB1 ILE 205 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 1iwbB1 ILE 205 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.81 1iwbB1 LYS 206 H 0.04 0.43 -0.25 -0.55 8.42 8.09 1iwbB1 LYS 206 HA 0.04 0.07 0.37 -0.75 4.32 4.05 1iwbB1 LYS 206 HB2 0.08 0.04 0.17 -0.04 1.87 2.11 1iwbB1 LYS 206 HB3 0.11 -0.03 0.00 -0.04 1.79 1.83 1iwbB1 LYS 206 HG2 0.05 -0.02 0.03 -0.04 1.46 1.48 1iwbB1 LYS 206 HG3 0.04 0.05 0.07 -0.04 1.46 1.58 1iwbB1 LYS 206 HD2 0.05 0.01 -0.06 -0.04 1.69 1.65 1iwbB1 LYS 206 HD3 0.06 -0.02 -0.00 -0.04 1.68 1.67 1iwbB1 LYS 206 HE2 0.04 -0.00 -0.00 -0.04 2.99 2.98 1iwbB1 LYS 206 HE3 0.04 0.00 -0.00 -0.04 2.99 2.98 1iwbB1 GLU 207 H 0.06 0.55 -0.07 -0.55 8.60 8.59 1iwbB1 GLU 207 HA 0.22 0.01 0.38 -0.75 4.29 4.14 1iwbB1 GLU 207 HB2 0.11 -0.04 0.13 -0.04 2.09 2.24 1iwbB1 GLU 207 HB3 0.06 0.09 0.20 -0.04 1.99 2.30 1iwbB1 GLU 207 HG2 0.07 0.08 -0.08 -0.04 2.34 2.37 1iwbB1 GLU 207 HG3 0.10 -0.01 0.05 -0.04 2.34 2.43 1iwbB1 THR 208 H -0.11 0.51 -0.45 -0.55 8.28 7.68 1iwbB1 THR 208 HA -0.06 -0.12 0.27 -0.75 4.39 3.72 1iwbB1 THR 208 HB -0.17 0.21 0.19 -0.04 4.32 4.51 1iwbB1 THR 208 HG23 -0.07 -0.03 -0.02 -0.04 1.22 1.06 1iwbB1 LYS 209 H -0.02 0.44 -0.54 -0.55 8.42 7.74 1iwbB1 LYS 209 HA -0.11 0.05 0.53 -0.75 4.32 4.04 1iwbB1 LYS 209 HB2 -0.40 0.07 0.09 -0.04 1.87 1.59 1iwbB1 LYS 209 HB3 -0.28 -0.05 0.12 -0.04 1.79 1.53 1iwbB1 LYS 209 HG2 -0.06 0.22 0.16 -0.04 1.46 1.75 1iwbB1 LYS 209 HG3 -0.09 -0.08 0.06 -0.04 1.46 1.30 1iwbB1 LYS 209 HD2 -0.08 -0.03 0.04 -0.04 1.69 1.57 1iwbB1 LYS 209 HD3 -0.07 -0.02 -0.06 -0.04 1.68 1.49 1iwbB1 LYS 209 HE2 -0.03 0.10 -0.06 -0.04 2.99 2.96 1iwbB1 LYS 209 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 1iwbB1 TYR 210 H 0.16 0.54 -0.23 -0.55 8.29 8.21 1iwbB1 TYR 210 HA 0.06 0.14 0.54 -0.75 4.56 4.54 1iwbB1 TYR 210 HB2 0.06 -0.04 -0.03 -0.04 3.06 3.01 1iwbB1 TYR 210 HB3 0.11 0.02 0.10 -0.04 2.98 3.17 1iwbB1 TYR 210 HD2 0.05 0.07 0.05 -0.04 7.15 7.27 1iwbB1 TYR 210 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.82 1iwbB1 VAL 211 H 0.06 0.26 -0.51 -0.55 8.24 7.51 1iwbB1 VAL 211 HA 0.14 0.03 0.48 -0.75 4.13 4.03 1iwbB1 VAL 211 HB 0.02 0.16 0.10 -0.04 2.12 2.36 1iwbB1 VAL 211 HG13 0.03 -0.01 -0.32 -0.04 0.97 0.63 1iwbB1 VAL 211 HG23 0.04 -0.08 -0.06 -0.04 0.95 0.80 1iwbB1 VAL 212 H 0.19 0.53 0.24 -0.55 8.24 8.65 1iwbB1 VAL 212 HA 0.03 0.17 0.95 -0.75 4.13 4.52 1iwbB1 VAL 212 HB -0.02 -0.09 0.06 -0.04 2.12 2.03 1iwbB1 VAL 212 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.77 1iwbB1 VAL 212 HG23 0.03 0.06 -0.18 -0.04 0.95 0.82 1iwbB1 THR 213 H 0.01 0.17 0.06 -0.55 8.28 7.96 1iwbB1 THR 213 HA 0.01 0.03 0.47 -0.75 4.39 4.14 1iwbB1 THR 213 HB -0.01 0.01 0.14 -0.04 4.32 4.42 1iwbB1 THR 213 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 1iwbB1 GLY 214 H 0.01 0.10 0.20 -0.55 8.43 8.19 1iwbB1 GLY 214 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 1iwbB1 GLY 214 HA3 -0.00 0.10 0.39 -0.51 4.01 3.99 1iwbB1 LYS 215 H 0.03 0.33 -0.33 -0.55 8.42 7.89 1iwbB1 LYS 215 HA -0.03 0.10 0.70 -0.75 4.32 4.34 1iwbB1 LYS 215 HB2 -0.09 0.02 -0.14 -0.04 1.87 1.62 1iwbB1 LYS 215 HB3 -0.02 0.01 0.05 -0.04 1.79 1.79 1iwbB1 LYS 215 HG2 -0.34 0.11 -0.25 -0.04 1.46 0.94 1iwbB1 LYS 215 HG3 -0.20 -0.02 -0.06 -0.04 1.46 1.14 1iwbB1 LYS 215 HD2 -0.30 -0.01 -0.06 -0.04 1.69 1.28 1iwbB1 LYS 215 HD3 -0.56 -0.01 -0.04 -0.04 1.68 1.02 1iwbB1 LYS 215 HE2 -0.76 -0.00 -0.04 -0.04 2.99 2.15 1iwbB1 LYS 215 HE3 -1.93 -0.00 -0.08 -0.04 2.99 0.94 1iwbB1 ASN 216 H 0.01 0.15 0.16 -0.55 8.53 8.30 1iwbB1 ASN 216 HA 0.07 0.02 0.32 -0.75 4.76 4.41 1iwbB1 ASN 216 HB2 0.02 -0.06 0.10 -0.04 2.88 2.90 1iwbB1 ASN 216 HB3 0.04 0.15 0.03 -0.04 2.79 2.96 1iwbB1 ASN 216 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 1iwbB1 ASN 216 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 1iwbB1 PRO 217 HA 0.24 0.18 0.58 -0.51 4.44 4.93 1iwbB1 PRO 217 HB2 0.03 -0.02 -0.06 -0.04 2.28 2.20 1iwbB1 PRO 217 HB3 0.01 0.05 -0.02 -0.04 2.02 2.03 1iwbB1 PRO 217 HG2 0.03 0.10 -0.01 -0.04 2.03 2.11 1iwbB1 PRO 217 HG3 0.05 -0.07 0.09 -0.04 2.03 2.06 1iwbB1 PRO 217 HD2 0.05 0.16 0.17 -0.04 3.68 4.02 1iwbB1 PRO 217 HD3 0.06 0.06 0.22 -0.04 3.65 3.94 1iwbB1 GLN 218 H 0.24 0.38 0.31 -0.55 8.47 8.86 1iwbB1 GLN 218 HA 0.09 0.11 0.70 -0.75 4.36 4.51 1iwbB1 GLN 218 HB2 0.32 -0.03 0.16 -0.04 2.15 2.56 1iwbB1 GLN 218 HB3 0.12 0.01 -0.05 -0.04 2.02 2.05 1iwbB1 GLN 218 HG2 0.16 0.12 -0.09 -0.04 2.40 2.55 1iwbB1 GLN 218 HG3 0.16 -0.01 -0.03 -0.04 2.39 2.47 1iwbB1 GLN 218 HE21 0.01 -0.13 -0.18 -0.04 6.97 6.62 1iwbB1 GLN 218 HE22 0.02 0.11 -0.20 -0.04 7.69 7.58 1iwbB1 GLU 219 H 0.03 0.85 0.35 -0.55 8.60 9.29 1iwbB1 GLU 219 HA -0.00 0.09 0.67 -0.75 4.29 4.29 1iwbB1 GLU 219 HB2 0.01 -0.06 0.02 -0.04 2.09 2.01 1iwbB1 GLU 219 HB3 0.00 0.04 -0.06 -0.04 1.99 1.94 1iwbB1 GLU 219 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.31 1iwbB1 GLU 219 HG3 -0.01 0.05 0.12 -0.04 2.34 2.46 1iwbB1 LEU 220 H -0.03 0.99 0.50 -0.55 8.37 9.29 1iwbB1 LEU 220 HA -0.03 0.30 1.09 -0.75 4.35 4.97 1iwbB1 LEU 220 HB2 -0.07 -0.03 -0.17 -0.04 1.64 1.33 1iwbB1 LEU 220 HB3 -0.10 -0.09 -0.15 -0.04 1.64 1.26 1iwbB1 LEU 220 HG -0.06 -0.00 -0.29 -0.04 1.64 1.26 1iwbB1 LEU 220 HD13 -0.12 -0.01 -0.26 -0.04 0.93 0.50 1iwbB1 LEU 220 HD23 -0.03 0.01 -0.36 -0.04 0.89 0.47 1iwbB1 ARG 221 H -0.04 0.48 0.29 -0.55 8.46 8.64 1iwbB1 ARG 221 HA -0.02 0.15 0.95 -0.75 4.34 4.67 1iwbB1 ARG 221 HB2 -0.01 0.06 0.02 -0.04 1.90 1.92 1iwbB1 ARG 221 HB3 -0.02 -0.04 0.11 -0.04 1.80 1.81 1iwbB1 ARG 221 HG2 0.00 0.00 -0.11 -0.04 1.67 1.52 1iwbB1 ARG 221 HG3 -0.00 0.04 0.03 -0.04 1.67 1.70 1iwbB1 ARG 221 HD2 0.00 -0.04 -0.10 -0.04 3.22 3.04 1iwbB1 ARG 221 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.10 1iwbB1 VAL 222 H -0.01 0.19 0.10 -0.55 8.24 7.97 1iwbB1 VAL 222 HA -0.08 0.47 0.72 -0.75 4.13 4.48 1iwbB1 VAL 222 HB 0.08 -0.04 0.14 -0.04 2.12 2.26 1iwbB1 VAL 222 HG13 0.25 -0.03 -0.03 -0.04 0.97 1.11 1iwbB1 VAL 222 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 1iwbB1 ALA 223 H 0.06 0.82 0.29 -0.55 8.40 9.02 1iwbB1 ALA 223 HA 0.06 0.11 0.33 -0.75 4.34 4.08 1iwbB1 ALA 223 HB3 0.10 -0.01 0.09 -0.04 1.41 1.55