============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 6 1.000 51.647 65.142 1.497 -99.200 -91.000 HIS 29 0.900 42.071 54.895 -1.062 -99.200 -91.000 HIS 30 0.900 42.223 51.112 -8.404 -99.200 -91.000 TYR 35 0.840 42.972 63.860 -5.004 -99.200 -91.000 TYR 45 0.840 72.974 72.834 6.448 -99.200 -91.000 HIS 46 0.900 69.961 68.763 5.568 -99.200 -91.000 TYR 64 0.840 54.634 53.265 2.483 -99.200 -91.000 PHE 78 1.000 53.731 79.750 0.654 -99.200 -91.000 PHE 81 1.000 52.973 71.782 -5.209 -99.200 -91.000 TYR 83 0.840 43.105 71.239 -0.874 -99.200 -91.000 PHE 85 1.000 47.644 68.264 2.974 -99.200 -91.000 TYR 92 0.840 49.149 75.457 10.803 -99.200 -91.000 TYR 93 0.840 51.458 78.244 14.494 -99.200 -91.000 TYR 103 0.840 47.757 82.281 -3.767 -99.200 -91.000 PHE 108 1.000 43.609 72.165 4.956 -99.200 -91.000 PHE 113 1.000 43.657 66.502 6.647 -99.200 -91.000 TYR 126 0.840 69.751 64.223 10.864 -99.200 -91.000 TYR 127 0.840 69.528 66.344 15.460 -99.200 -91.000 PHE 133 1.000 64.811 58.028 10.831 -99.200 -91.000 HIS 134 0.900 59.951 50.703 11.386 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3idoA1 SER 0 HA -0.12 0.03 0.30 -0.75 4.49 3.94 3idoA1 SER 0 HB2 -0.05 -0.04 0.05 -0.04 3.95 3.88 3idoA1 SER 0 HB3 -0.05 -0.10 0.02 -0.04 3.93 3.76 3idoA1 MET 1 H -0.19 0.55 0.30 -0.55 8.47 8.58 3idoA1 MET 1 HA -0.03 0.05 0.57 -0.75 4.52 4.36 3idoA1 MET 1 HB2 -0.01 0.02 0.15 -0.04 2.15 2.28 3idoA1 MET 1 HB3 0.20 -0.07 0.03 -0.04 2.03 2.14 3idoA1 MET 1 HG2 -0.10 0.04 0.08 -0.04 2.63 2.61 3idoA1 MET 1 HG3 0.03 -0.02 0.03 -0.04 2.56 2.56 3idoA1 MET 1 HE3 0.24 -0.01 -0.03 -0.04 2.10 2.26 3idoA1 LYS 2 H 0.00 0.13 0.26 -0.55 8.42 8.26 3idoA1 LYS 2 HA 0.09 0.27 1.00 -0.75 4.32 4.92 3idoA1 LYS 2 HB2 -0.22 -0.01 0.26 -0.04 1.87 1.86 3idoA1 LYS 2 HB3 -0.39 -0.05 -0.03 -0.04 1.79 1.27 3idoA1 LYS 2 HG2 -0.14 -0.03 -0.13 -0.04 1.46 1.12 3idoA1 LYS 2 HG3 -0.13 0.17 -0.15 -0.04 1.46 1.31 3idoA1 LYS 2 HD2 -0.60 -0.11 -0.09 -0.04 1.69 0.85 3idoA1 LYS 2 HD3 -0.23 -0.04 -0.05 -0.04 1.68 1.32 3idoA1 LYS 2 HE2 -0.33 0.30 0.23 -0.04 2.99 3.15 3idoA1 LYS 2 HE3 -0.28 -0.12 0.05 -0.04 2.99 2.60 3idoA1 LEU 3 H 0.23 0.82 0.41 -0.55 8.37 9.29 3idoA1 LEU 3 HA 0.18 0.26 1.08 -0.75 4.35 5.11 3idoA1 LEU 3 HB2 0.09 -0.08 0.07 -0.04 1.64 1.67 3idoA1 LEU 3 HB3 -0.00 -0.03 -0.05 -0.04 1.64 1.51 3idoA1 LEU 3 HG 0.25 0.11 -0.16 -0.04 1.64 1.79 3idoA1 LEU 3 HD13 -0.02 -0.01 -0.16 -0.04 0.93 0.70 3idoA1 LEU 3 HD23 0.35 0.02 -0.26 -0.04 0.89 0.95 3idoA1 LEU 4 H -0.15 0.75 0.37 -0.55 8.37 8.80 3idoA1 LEU 4 HA -0.32 0.25 0.99 -0.75 4.35 4.51 3idoA1 LEU 4 HB2 -1.49 0.04 -0.16 -0.04 1.64 -0.01 3idoA1 LEU 4 HB3 -0.46 0.01 0.07 -0.04 1.64 1.22 3idoA1 LEU 4 HG -0.37 -0.03 -0.39 -0.04 1.64 0.81 3idoA1 LEU 4 HD13 -0.91 -0.00 -0.33 -0.04 0.93 -0.35 3idoA1 LEU 4 HD23 -0.54 -0.01 -0.21 -0.04 0.89 0.09 3idoA1 PHE 5 H 0.04 0.63 0.39 -0.55 8.34 8.85 3idoA1 PHE 5 HA 0.13 0.22 1.03 -0.75 4.62 5.24 3idoA1 PHE 5 HB2 -0.00 0.00 0.18 -0.04 3.15 3.29 3idoA1 PHE 5 HB3 0.02 -0.11 0.06 -0.04 3.06 3.00 3idoA1 PHE 5 HD2 0.03 0.05 -0.03 -0.04 7.28 7.29 3idoA1 PHE 5 HE2 -0.30 0.03 -0.12 -0.04 7.38 6.94 3idoA1 PHE 5 HZ -0.27 0.05 -0.13 -0.04 7.32 6.93 3idoA1 VAL 6 H 0.16 0.88 0.40 -0.55 8.24 9.13 3idoA1 VAL 6 HA 0.03 0.35 1.18 -0.75 4.13 4.94 3idoA1 VAL 6 HB 0.04 -0.04 -0.01 -0.04 2.12 2.07 3idoA1 VAL 6 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 3idoA1 VAL 6 HG23 -0.09 0.03 -0.39 -0.04 0.95 0.46 3idoA1 CYS 7 H 0.03 0.34 0.31 -0.55 8.50 8.63 3idoA1 CYS 7 HA 0.05 0.11 0.71 -0.75 4.58 4.70 3idoA1 CYS 7 HB2 0.02 -0.07 0.34 -0.04 2.97 3.21 3idoA1 CYS 7 HB3 0.03 0.13 0.17 -0.04 2.97 3.26 3idoA1 LEU 8 H 0.02 0.08 0.23 -0.55 8.37 8.16 3idoA1 LEU 8 HA 0.04 0.17 0.66 -0.75 4.35 4.46 3idoA1 LEU 8 HB2 0.03 0.03 0.14 -0.04 1.64 1.81 3idoA1 LEU 8 HB3 0.02 -0.12 0.26 -0.04 1.64 1.75 3idoA1 LEU 8 HG 0.04 0.02 -0.13 -0.04 1.64 1.52 3idoA1 LEU 8 HD13 0.03 0.02 0.00 -0.04 0.93 0.95 3idoA1 LEU 8 HD23 0.03 0.02 0.02 -0.04 0.89 0.92 3idoA1 GLY 9 H -0.00 -0.05 0.16 -0.55 8.43 7.99 3idoA1 GLY 9 HA2 0.12 0.29 0.55 -0.51 4.01 4.46 3idoA1 GLY 9 HA3 0.02 0.03 0.26 -0.51 4.01 3.82 3idoA1 ASN 10 H 0.00 -0.15 -0.18 -0.55 8.53 7.66 3idoA1 ASN 10 HA 0.00 -0.12 0.14 -0.75 4.76 4.02 3idoA1 ASN 10 HB2 0.01 0.01 -0.60 -0.04 2.88 2.26 3idoA1 ASN 10 HB3 0.02 0.21 -0.06 -0.04 2.79 2.92 3idoA1 ASN 10 HD21 0.02 0.08 -0.37 -0.04 7.03 6.72 3idoA1 ASN 10 HD22 0.01 -0.23 -0.23 -0.04 7.74 7.25 3idoA1 ILE 11 H -0.06 -0.31 -0.17 -0.55 8.25 7.16 3idoA1 ILE 11 HA -0.02 0.38 0.62 -0.75 4.18 4.40 3idoA1 ILE 11 HB -0.07 -0.05 0.08 -0.04 1.89 1.81 3idoA1 ILE 11 HG12 -0.41 -0.04 -0.16 -0.04 1.49 0.85 3idoA1 ILE 11 HG13 -0.16 -0.18 -0.09 -0.04 1.21 0.74 3idoA1 ILE 11 HG23 -0.09 0.11 -0.25 -0.04 0.93 0.66 3idoA1 ILE 11 HD13 -0.46 0.03 -0.05 -0.04 0.88 0.36 3idoA1 CYS 12 H -0.03 -0.22 0.10 -0.55 8.50 7.80 3idoA1 CYS 12 HA 0.08 0.34 1.11 -0.75 4.58 5.36 3idoA1 CYS 12 HB2 -0.02 -0.16 0.24 -0.04 2.97 2.98 3idoA1 CYS 12 HB3 0.01 0.13 0.06 -0.04 2.97 3.13 3idoA1 ARG 13 H -0.02 -0.06 0.18 -0.55 8.46 8.00 3idoA1 ARG 13 HA -0.05 0.22 0.21 -0.75 4.34 3.96 3idoA1 ARG 13 HB2 -0.01 -0.21 0.20 -0.04 1.90 1.83 3idoA1 ARG 13 HB3 -0.02 0.13 -0.03 -0.04 1.80 1.84 3idoA1 ARG 13 HG2 -0.07 0.16 -0.04 -0.04 1.67 1.69 3idoA1 ARG 13 HG3 -0.07 -0.15 0.08 -0.04 1.67 1.49 3idoA1 ARG 13 HD2 -0.01 0.11 -0.09 -0.04 3.22 3.19 3idoA1 ARG 13 HD3 -0.04 0.25 -0.50 -0.04 3.22 2.89 3idoA1 SER 14 H 0.00 -0.10 0.01 -0.55 8.46 7.82 3idoA1 SER 14 HA 0.00 0.15 0.37 -0.75 4.49 4.26 3idoA1 SER 14 HB2 0.11 0.25 -0.28 -0.04 3.95 3.99 3idoA1 SER 14 HB3 0.06 -0.12 -0.26 -0.04 3.93 3.58 3idoA1 PRO 15 HA -0.01 0.14 0.46 -0.51 4.44 4.53 3idoA1 PRO 15 HB2 -0.01 0.13 -0.28 -0.04 2.28 2.08 3idoA1 PRO 15 HB3 -0.00 0.05 -0.16 -0.04 2.02 1.87 3idoA1 PRO 15 HG2 -0.00 -0.01 -0.66 -0.04 2.03 1.31 3idoA1 PRO 15 HG3 0.00 0.22 -0.41 -0.04 2.03 1.80 3idoA1 PRO 15 HD2 -0.01 -0.05 -0.90 -0.04 3.68 2.68 3idoA1 PRO 15 HD3 0.00 -0.09 -0.26 -0.04 3.65 3.26 3idoA1 ALA 16 H -0.05 0.32 -0.33 -0.55 8.40 7.79 3idoA1 ALA 16 HA -0.11 0.07 0.44 -0.75 4.34 3.99 3idoA1 ALA 16 HB3 -0.09 0.04 0.05 -0.04 1.41 1.36 3idoA1 ALA 17 H -0.16 0.48 -0.07 -0.55 8.40 8.10 3idoA1 ALA 17 HA -0.41 0.03 0.31 -0.75 4.34 3.52 3idoA1 ALA 17 HB3 -0.44 0.01 0.04 -0.04 1.41 0.99 3idoA1 GLU 18 H -0.19 0.51 -0.28 -0.55 8.60 8.09 3idoA1 GLU 18 HA -0.15 0.05 0.33 -0.75 4.29 3.76 3idoA1 GLU 18 HB2 0.07 0.04 -0.04 -0.04 2.09 2.12 3idoA1 GLU 18 HB3 -0.01 0.06 0.04 -0.04 1.99 2.03 3idoA1 GLU 18 HG2 0.05 0.03 -0.27 -0.04 2.34 2.11 3idoA1 GLU 18 HG3 0.16 -0.01 -0.25 -0.04 2.34 2.20 3idoA1 ALA 19 H -0.12 0.41 -0.27 -0.55 8.40 7.87 3idoA1 ALA 19 HA -0.01 0.06 0.45 -0.75 4.34 4.09 3idoA1 ALA 19 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.32 3idoA1 VAL 20 H -0.31 0.64 -0.09 -0.55 8.24 7.92 3idoA1 VAL 20 HA -0.32 0.05 0.32 -0.75 4.13 3.42 3idoA1 VAL 20 HB -0.38 0.04 0.05 -0.04 2.12 1.79 3idoA1 VAL 20 HG13 -0.22 -0.01 -0.27 -0.04 0.97 0.43 3idoA1 VAL 20 HG23 -0.94 0.01 -0.07 -0.04 0.95 -0.09 3idoA1 MET 21 H -0.31 0.63 -0.14 -0.55 8.47 8.11 3idoA1 MET 21 HA -0.14 0.01 0.37 -0.75 4.52 4.00 3idoA1 MET 21 HB2 -0.46 0.03 0.06 -0.04 2.15 1.74 3idoA1 MET 21 HB3 -0.06 0.05 0.02 -0.04 2.03 2.00 3idoA1 MET 21 HG2 0.27 -0.00 -0.11 -0.04 2.63 2.75 3idoA1 MET 21 HG3 -0.01 -0.01 -0.15 -0.04 2.56 2.35 3idoA1 MET 21 HE3 -0.28 -0.00 -0.09 -0.04 2.10 1.69 3idoA1 LYS 22 H -0.03 0.52 -0.17 -0.55 8.42 8.19 3idoA1 LYS 22 HA 0.04 0.02 0.45 -0.75 4.32 4.08 3idoA1 LYS 22 HB2 0.03 0.13 0.20 -0.04 1.87 2.19 3idoA1 LYS 22 HB3 0.04 -0.04 0.02 -0.04 1.79 1.77 3idoA1 LYS 22 HG2 0.06 -0.03 0.09 -0.04 1.46 1.54 3idoA1 LYS 22 HG3 0.07 0.04 0.09 -0.04 1.46 1.61 3idoA1 LYS 22 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.61 3idoA1 LYS 22 HD3 0.04 -0.02 0.02 -0.04 1.68 1.68 3idoA1 LYS 22 HE2 0.07 0.01 0.05 -0.04 2.99 3.08 3idoA1 LYS 22 HE3 0.09 -0.04 -0.07 -0.04 2.99 2.93 3idoA1 LYS 23 H 0.05 0.49 -0.24 -0.55 8.42 8.18 3idoA1 LYS 23 HA 0.04 0.00 0.52 -0.75 4.32 4.13 3idoA1 LYS 23 HB2 0.20 0.02 0.12 -0.04 1.87 2.17 3idoA1 LYS 23 HB3 0.24 0.16 0.18 -0.04 1.79 2.33 3idoA1 LYS 23 HG2 0.06 0.03 -0.02 -0.04 1.46 1.49 3idoA1 LYS 23 HG3 0.06 -0.04 -0.17 -0.04 1.46 1.28 3idoA1 LYS 23 HD2 -0.00 -0.06 0.09 -0.04 1.69 1.67 3idoA1 LYS 23 HD3 -0.04 0.03 0.06 -0.04 1.68 1.69 3idoA1 LYS 23 HE2 -0.05 -0.04 0.01 -0.04 2.99 2.87 3idoA1 LYS 23 HE3 -0.07 -0.03 0.03 -0.04 2.99 2.88 3idoA1 VAL 24 H 0.03 0.62 0.01 -0.55 8.24 8.35 3idoA1 VAL 24 HA 0.09 0.01 0.43 -0.75 4.13 3.91 3idoA1 VAL 24 HB -0.07 0.07 0.13 -0.04 2.12 2.21 3idoA1 VAL 24 HG13 -0.15 0.02 -0.21 -0.04 0.97 0.59 3idoA1 VAL 24 HG23 -0.01 0.00 -0.06 -0.04 0.95 0.85 3idoA1 ILE 25 H -0.00 0.72 -0.11 -0.55 8.25 8.31 3idoA1 ILE 25 HA 0.02 0.03 0.36 -0.75 4.18 3.83 3idoA1 ILE 25 HB 0.04 0.11 0.11 -0.04 1.89 2.12 3idoA1 ILE 25 HG12 -0.08 -0.03 -0.04 -0.04 1.49 1.30 3idoA1 ILE 25 HG13 -0.07 0.03 0.00 -0.04 1.21 1.13 3idoA1 ILE 25 HG23 0.13 0.02 -0.29 -0.04 0.93 0.75 3idoA1 ILE 25 HD13 0.07 0.00 -0.22 -0.04 0.88 0.69 3idoA1 GLN 26 H 0.03 0.50 -0.22 -0.55 8.47 8.23 3idoA1 GLN 26 HA -0.02 -0.09 0.48 -0.75 4.36 3.97 3idoA1 GLN 26 HB2 0.00 0.01 0.15 -0.04 2.15 2.27 3idoA1 GLN 26 HB3 -0.00 0.13 0.23 -0.04 2.02 2.34 3idoA1 GLN 26 HG2 -0.08 0.03 -0.21 -0.04 2.40 2.10 3idoA1 GLN 26 HG3 -0.07 -0.07 0.06 -0.04 2.39 2.27 3idoA1 GLN 26 HE21 -0.02 -0.04 0.00 -0.04 6.97 6.88 3idoA1 GLN 26 HE22 -0.03 0.04 -0.01 -0.04 7.69 7.64 3idoA1 ASN 27 H 0.02 0.60 -0.05 -0.55 8.53 8.55 3idoA1 ASN 27 HA -0.13 0.01 0.56 -0.75 4.76 4.45 3idoA1 ASN 27 HB2 0.10 0.14 0.14 -0.04 2.88 3.22 3idoA1 ASN 27 HB3 -0.05 -0.06 0.04 -0.04 2.79 2.67 3idoA1 ASN 27 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.92 3idoA1 ASN 27 HD22 0.04 -0.03 -0.01 -0.04 7.74 7.69 3idoA1 HIS 28 H 0.18 0.37 -0.35 -0.55 8.41 8.06 3idoA1 HIS 28 HA 0.10 0.12 0.71 -0.75 4.63 4.80 3idoA1 HIS 28 HB2 0.02 0.06 0.11 -0.04 3.26 3.41 3idoA1 HIS 28 HB3 0.06 -0.04 0.13 -0.04 3.20 3.31 3idoA1 HIS 28 HD2 0.02 -0.01 -0.00 -0.04 6.97 6.93 3idoA1 HIS 28 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.63 3idoA1 HIS 29 H -0.12 0.32 -0.63 -0.55 8.41 7.44 3idoA1 HIS 29 HA 0.05 0.01 0.36 -0.75 4.63 4.29 3idoA1 HIS 29 HB2 0.03 0.14 -0.10 -0.04 3.26 3.29 3idoA1 HIS 29 HB3 0.03 -0.09 0.23 -0.04 3.20 3.33 3idoA1 HIS 29 HD2 0.01 -0.06 0.05 -0.04 6.97 6.92 3idoA1 HIS 29 HE1 -0.02 -0.03 0.04 -0.04 7.75 7.70 3idoA1 LEU 30 H 0.10 0.58 -0.03 -0.55 8.37 8.47 3idoA1 LEU 30 HA 0.12 0.19 0.88 -0.75 4.35 4.79 3idoA1 LEU 30 HB2 0.19 0.07 0.03 -0.04 1.64 1.89 3idoA1 LEU 30 HB3 0.35 -0.10 0.16 -0.04 1.64 2.01 3idoA1 LEU 30 HG 0.19 0.33 -0.34 -0.04 1.64 1.78 3idoA1 LEU 30 HD13 0.18 -0.02 -0.02 -0.04 0.93 1.02 3idoA1 LEU 30 HD23 0.16 -0.01 0.01 -0.04 0.89 1.01 3idoA1 THR 31 H 0.07 0.16 -0.12 -0.55 8.28 7.84 3idoA1 THR 31 HA 0.08 0.18 0.28 -0.75 4.39 4.18 3idoA1 THR 31 HB 0.04 0.03 0.09 -0.04 4.32 4.43 3idoA1 THR 31 HG23 0.02 0.00 0.01 -0.04 1.22 1.21 3idoA1 GLU 32 H 0.04 0.08 -0.31 -0.55 8.60 7.86 3idoA1 GLU 32 HA 0.01 0.14 0.62 -0.75 4.29 4.30 3idoA1 GLU 32 HB2 0.01 0.02 -0.01 -0.04 2.09 2.07 3idoA1 GLU 32 HB3 -0.01 0.03 0.07 -0.04 1.99 2.05 3idoA1 GLU 32 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.30 3idoA1 GLU 32 HG3 0.01 0.00 0.00 -0.04 2.34 2.32 3idoA1 LYS 33 H 0.00 0.37 -0.26 -0.55 8.42 7.98 3idoA1 LYS 33 HA -0.16 0.22 0.83 -0.75 4.32 4.45 3idoA1 LYS 33 HB2 -0.11 -0.07 -0.01 -0.04 1.87 1.64 3idoA1 LYS 33 HB3 -0.27 0.07 0.07 -0.04 1.79 1.61 3idoA1 LYS 33 HG2 -0.73 -0.05 0.04 -0.04 1.46 0.68 3idoA1 LYS 33 HG3 -0.23 0.03 0.07 -0.04 1.46 1.29 3idoA1 LYS 33 HD2 -0.08 -0.02 0.01 -0.04 1.69 1.57 3idoA1 LYS 33 HD3 -0.14 0.01 -0.01 -0.04 1.68 1.49 3idoA1 LYS 33 HE2 -0.19 -0.02 0.00 -0.04 2.99 2.74 3idoA1 LYS 33 HE3 -0.08 -0.01 0.02 -0.04 2.99 2.88 3idoA1 TYR 34 H 0.08 0.33 0.06 -0.55 8.29 8.21 3idoA1 TYR 34 HA 0.04 0.40 1.02 -0.75 4.56 5.28 3idoA1 TYR 34 HB2 0.03 -0.05 0.03 -0.04 3.06 3.04 3idoA1 TYR 34 HB3 0.05 -0.03 -0.10 -0.04 2.98 2.86 3idoA1 TYR 34 HD2 0.05 0.02 -0.06 -0.04 7.15 7.12 3idoA1 TYR 34 HE2 0.04 0.00 -0.06 -0.04 6.85 6.79 3idoA1 ILE 35 H 0.13 0.65 0.26 -0.55 8.25 8.73 3idoA1 ILE 35 HA 0.12 0.16 0.87 -0.75 4.18 4.57 3idoA1 ILE 35 HB 0.07 -0.03 0.08 -0.04 1.89 1.97 3idoA1 ILE 35 HG12 0.00 0.12 -0.14 -0.04 1.49 1.43 3idoA1 ILE 35 HG13 0.05 -0.12 -0.01 -0.04 1.21 1.09 3idoA1 ILE 35 HG23 0.03 0.01 -0.15 -0.04 0.93 0.79 3idoA1 ILE 35 HD13 -0.03 -0.00 -0.11 -0.04 0.88 0.70 3idoA1 CYS 36 H 0.13 0.18 0.19 -0.55 8.50 8.45 3idoA1 CYS 36 HA 0.23 0.30 1.03 -0.75 4.58 5.38 3idoA1 CYS 36 HB2 0.16 -0.01 0.07 -0.04 2.97 3.14 3idoA1 CYS 36 HB3 0.34 -0.02 0.08 -0.04 2.97 3.32 3idoA1 ASP 37 H 0.19 0.68 0.47 -0.55 8.40 9.20 3idoA1 ASP 37 HA 0.13 0.06 0.41 -0.75 4.63 4.48 3idoA1 ASP 37 HB2 0.31 0.10 -0.09 -0.04 2.71 2.99 3idoA1 ASP 37 HB3 0.09 -0.02 -0.04 -0.04 2.70 2.69 3idoA1 SER 38 H 0.04 0.33 0.22 -0.55 8.46 8.49 3idoA1 SER 38 HA 0.02 0.23 0.82 -0.75 4.49 4.80 3idoA1 SER 38 HB2 0.07 -0.11 -0.04 -0.04 3.95 3.83 3idoA1 SER 38 HB3 0.12 0.05 -0.13 -0.04 3.93 3.93 3idoA1 ALA 39 H -0.02 0.54 0.37 -0.55 8.40 8.75 3idoA1 ALA 39 HA -0.02 0.19 0.56 -0.75 4.34 4.32 3idoA1 ALA 39 HB3 -0.11 0.03 -0.29 -0.04 1.41 1.00 3idoA1 GLY 40 H -0.01 0.62 0.37 -0.55 8.43 8.86 3idoA1 GLY 40 HA2 0.01 0.13 0.94 -0.51 4.01 4.58 3idoA1 GLY 40 HA3 0.02 0.01 0.05 -0.51 4.01 3.59 3idoA1 THR 41 H 0.03 0.35 0.40 -0.55 8.28 8.51 3idoA1 THR 41 HA 0.02 0.12 0.57 -0.75 4.39 4.36 3idoA1 THR 41 HB 0.05 0.06 0.08 -0.04 4.32 4.47 3idoA1 THR 41 HG23 0.05 0.02 0.02 -0.04 1.22 1.27 3idoA1 CYS 42 H 0.05 0.49 0.05 -0.55 8.50 8.54 3idoA1 CYS 42 HA 0.05 0.19 0.78 -0.75 4.58 4.84 3idoA1 CYS 42 HB2 0.05 -0.02 0.00 -0.04 2.97 2.96 3idoA1 CYS 42 HB3 0.08 -0.01 -0.00 -0.04 2.97 3.00 3idoA1 SER 43 H 0.05 0.20 0.13 -0.55 8.46 8.30 3idoA1 SER 43 HA 0.04 0.20 0.73 -0.75 4.49 4.71 3idoA1 SER 43 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 3idoA1 SER 43 HB3 0.02 0.08 0.03 -0.04 3.93 4.02 3idoA1 TYR 44 H 0.14 0.01 -0.23 -0.55 8.29 7.66 3idoA1 TYR 44 HA -0.09 0.11 0.28 -0.75 4.56 4.11 3idoA1 TYR 44 HB2 -0.09 -0.02 0.08 -0.04 3.06 2.99 3idoA1 TYR 44 HB3 -0.20 -0.09 0.05 -0.04 2.98 2.69 3idoA1 TYR 44 HD2 -0.69 -0.03 -0.08 -0.04 7.15 6.32 3idoA1 TYR 44 HE2 -0.16 0.01 -0.03 -0.04 6.85 6.63 3idoA1 HIS 45 H 0.16 0.02 -0.26 -0.55 8.41 7.78 3idoA1 HIS 45 HA -0.07 0.18 0.44 -0.75 4.63 4.43 3idoA1 HIS 45 HB2 0.03 0.14 -0.05 -0.04 3.26 3.35 3idoA1 HIS 45 HB3 0.02 0.02 0.05 -0.04 3.20 3.25 3idoA1 HIS 45 HD2 0.07 -0.08 -0.02 -0.04 6.97 6.89 3idoA1 HIS 45 HE1 0.02 0.03 -0.04 -0.04 7.75 7.72 3idoA1 GLU 46 H 0.01 0.34 -0.54 -0.55 8.60 7.86 3idoA1 GLU 46 HA 0.03 0.03 0.11 -0.75 4.29 3.70 3idoA1 GLU 46 HB2 0.01 -0.06 0.10 -0.04 2.09 2.09 3idoA1 GLU 46 HB3 -0.02 0.04 0.06 -0.04 1.99 2.03 3idoA1 GLU 46 HG2 -0.00 0.03 -0.09 -0.04 2.34 2.23 3idoA1 GLU 46 HG3 0.01 0.02 0.13 -0.04 2.34 2.45 3idoA1 GLY 47 H 0.01 0.67 0.23 -0.55 8.43 8.80 3idoA1 GLY 47 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 3idoA1 GLY 47 HA3 -0.00 0.08 0.57 -0.51 4.01 4.15 3idoA1 GLN 48 H 0.04 0.54 -0.19 -0.55 8.47 8.32 3idoA1 GLN 48 HA 0.02 0.05 0.60 -0.75 4.36 4.28 3idoA1 GLN 48 HB2 0.08 0.00 0.10 -0.04 2.15 2.30 3idoA1 GLN 48 HB3 0.05 0.00 0.08 -0.04 2.02 2.12 3idoA1 GLN 48 HG2 0.05 -0.06 0.01 -0.04 2.40 2.36 3idoA1 GLN 48 HG3 0.04 0.19 -0.05 -0.04 2.39 2.52 3idoA1 GLN 48 HE21 0.08 -0.11 -0.04 -0.04 6.97 6.86 3idoA1 GLN 48 HE22 -0.05 0.14 -0.00 -0.04 7.69 7.74 3idoA1 GLN 49 H 0.02 0.06 0.19 -0.55 8.47 8.20 3idoA1 GLN 49 HA 0.01 0.26 0.74 -0.75 4.36 4.62 3idoA1 GLN 49 HB2 0.01 -0.05 0.06 -0.04 2.15 2.13 3idoA1 GLN 49 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 3idoA1 GLN 49 HG2 0.01 0.07 0.04 -0.04 2.40 2.47 3idoA1 GLN 49 HG3 0.01 -0.02 0.11 -0.04 2.39 2.45 3idoA1 GLN 49 HE21 0.00 -0.03 0.01 -0.04 6.97 6.92 3idoA1 GLN 49 HE22 0.00 0.04 0.02 -0.04 7.69 7.71 3idoA1 ALA 50 H 0.01 0.24 0.14 -0.55 8.40 8.24 3idoA1 ALA 50 HA 0.00 -0.02 0.49 -0.75 4.34 4.06 3idoA1 ALA 50 HB3 0.01 0.01 0.01 -0.04 1.41 1.39 3idoA1 ASP 51 H 0.03 0.48 0.26 -0.55 8.40 8.63 3idoA1 ASP 51 HA 0.04 0.08 0.40 -0.75 4.63 4.39 3idoA1 ASP 51 HB2 0.12 0.01 0.05 -0.04 2.71 2.85 3idoA1 ASP 51 HB3 0.15 -0.07 0.16 -0.04 2.70 2.90 3idoA1 SER 52 H -0.01 0.18 0.21 -0.55 8.46 8.29 3idoA1 SER 52 HA -0.04 0.16 0.33 -0.75 4.49 4.18 3idoA1 SER 52 HB2 -0.05 0.04 0.08 -0.04 3.95 3.98 3idoA1 SER 52 HB3 -0.02 0.10 0.15 -0.04 3.93 4.12 3idoA1 ARG 53 H -0.18 0.07 -0.20 -0.55 8.46 7.59 3idoA1 ARG 53 HA -0.30 0.13 0.57 -0.75 4.34 3.98 3idoA1 ARG 53 HB2 -0.69 -0.04 0.05 -0.04 1.90 1.17 3idoA1 ARG 53 HB3 -1.23 0.00 -0.02 -0.04 1.80 0.51 3idoA1 ARG 53 HG2 -0.30 0.02 0.04 -0.04 1.67 1.38 3idoA1 ARG 53 HG3 -0.23 -0.03 0.03 -0.04 1.67 1.39 3idoA1 ARG 53 HD2 -0.29 0.02 -0.02 -0.04 3.22 2.89 3idoA1 ARG 53 HD3 -0.17 0.04 0.01 -0.04 3.22 3.06 3idoA1 MET 54 H -0.15 0.20 -0.17 -0.55 8.47 7.80 3idoA1 MET 54 HA -0.02 0.02 0.39 -0.75 4.52 4.16 3idoA1 MET 54 HB2 0.38 -0.13 0.10 -0.04 2.15 2.46 3idoA1 MET 54 HB3 0.08 0.16 0.11 -0.04 2.03 2.35 3idoA1 MET 54 HG2 0.07 0.14 0.04 -0.04 2.63 2.84 3idoA1 MET 54 HG3 0.04 0.03 -0.18 -0.04 2.56 2.41 3idoA1 MET 54 HE3 0.05 -0.02 -0.06 -0.04 2.10 2.03 3idoA1 ARG 55 H -0.06 0.50 -0.20 -0.55 8.46 8.14 3idoA1 ARG 55 HA -0.01 0.03 0.55 -0.75 4.34 4.15 3idoA1 ARG 55 HB2 -0.04 0.05 0.07 -0.04 1.90 1.94 3idoA1 ARG 55 HB3 -0.02 0.00 0.02 -0.04 1.80 1.76 3idoA1 ARG 55 HG2 -0.00 0.11 0.07 -0.04 1.67 1.81 3idoA1 ARG 55 HG3 -0.01 0.01 -0.21 -0.04 1.67 1.41 3idoA1 ARG 55 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 3idoA1 ARG 55 HD3 -0.00 -0.00 0.05 -0.04 3.22 3.23 3idoA1 LYS 56 H -0.10 0.41 -0.20 -0.55 8.42 7.98 3idoA1 LYS 56 HA -0.05 0.06 0.45 -0.75 4.32 4.03 3idoA1 LYS 56 HB2 -0.09 0.06 0.17 -0.04 1.87 1.97 3idoA1 LYS 56 HB3 -0.15 0.06 0.28 -0.04 1.79 1.94 3idoA1 LYS 56 HG2 -0.07 -0.01 -0.18 -0.04 1.46 1.16 3idoA1 LYS 56 HG3 -0.05 0.01 0.02 -0.04 1.46 1.40 3idoA1 LYS 56 HD2 -0.08 0.01 0.02 -0.04 1.69 1.60 3idoA1 LYS 56 HD3 -0.12 -0.05 0.04 -0.04 1.68 1.51 3idoA1 LYS 56 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.94 3idoA1 LYS 56 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.90 3idoA1 VAL 57 H -0.17 0.59 0.04 -0.55 8.24 8.16 3idoA1 VAL 57 HA -0.13 0.03 0.33 -0.75 4.13 3.61 3idoA1 VAL 57 HB -0.15 0.01 0.07 -0.04 2.12 2.00 3idoA1 VAL 57 HG13 -0.61 -0.02 -0.24 -0.04 0.97 0.05 3idoA1 VAL 57 HG23 -0.24 0.01 0.06 -0.04 0.95 0.74 3idoA1 GLY 58 H -0.04 0.50 -0.35 -0.55 8.43 8.00 3idoA1 GLY 58 HA2 0.08 -0.04 0.37 -0.51 4.01 3.90 3idoA1 GLY 58 HA3 0.04 0.08 0.30 -0.51 4.01 3.91 3idoA1 LYS 59 H 0.01 0.63 0.01 -0.55 8.42 8.52 3idoA1 LYS 59 HA 0.02 0.15 0.44 -0.75 4.32 4.17 3idoA1 LYS 59 HB2 -0.00 0.03 0.20 -0.04 1.87 2.06 3idoA1 LYS 59 HB3 -0.01 0.04 0.18 -0.04 1.79 1.96 3idoA1 LYS 59 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.28 3idoA1 LYS 59 HG3 -0.01 -0.02 0.00 -0.04 1.46 1.39 3idoA1 LYS 59 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 3idoA1 LYS 59 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 3idoA1 LYS 59 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 3idoA1 LYS 59 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3idoA1 SER 60 H 0.01 0.54 -0.17 -0.55 8.46 8.28 3idoA1 SER 60 HA 0.01 0.01 0.36 -0.75 4.49 4.12 3idoA1 SER 60 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 3idoA1 SER 60 HB3 0.05 0.08 0.11 -0.04 3.93 4.12 3idoA1 ARG 61 H 0.08 0.41 -0.37 -0.55 8.46 8.02 3idoA1 ARG 61 HA 0.08 0.09 0.73 -0.75 4.34 4.48 3idoA1 ARG 61 HB2 0.25 0.07 0.11 -0.04 1.90 2.29 3idoA1 ARG 61 HB3 0.28 -0.07 0.13 -0.04 1.80 2.10 3idoA1 ARG 61 HG2 0.18 0.07 -0.03 -0.04 1.67 1.86 3idoA1 ARG 61 HG3 0.18 -0.13 -0.01 -0.04 1.67 1.66 3idoA1 ARG 61 HD2 0.15 0.10 0.02 -0.04 3.22 3.45 3idoA1 ARG 61 HD3 0.32 -0.08 -0.03 -0.04 3.22 3.39 3idoA1 GLY 62 H -0.04 0.45 -0.28 -0.55 8.43 8.01 3idoA1 GLY 62 HA2 -0.17 0.01 0.24 -0.51 4.01 3.58 3idoA1 GLY 62 HA3 -0.39 0.10 0.65 -0.51 4.01 3.87 3idoA1 TYR 63 H 0.02 0.49 0.07 -0.55 8.29 8.31 3idoA1 TYR 63 HA -0.02 0.19 0.88 -0.75 4.56 4.86 3idoA1 TYR 63 HB2 -0.02 -0.06 -0.15 -0.04 3.06 2.78 3idoA1 TYR 63 HB3 -0.03 -0.06 -0.24 -0.04 2.98 2.62 3idoA1 TYR 63 HD2 -0.02 0.03 -0.24 -0.04 7.15 6.87 3idoA1 TYR 63 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 3idoA1 GLN 64 H 0.08 0.23 0.06 -0.55 8.47 8.29 3idoA1 GLN 64 HA 0.03 0.13 0.82 -0.75 4.36 4.59 3idoA1 VAL 65 H 0.03 0.25 -0.02 -0.55 8.24 7.95 3idoA1 VAL 65 HA 0.01 0.13 0.61 -0.75 4.13 4.13 3idoA1 VAL 65 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 3idoA1 VAL 65 HG13 -0.00 0.00 -0.31 -0.04 0.97 0.61 3idoA1 VAL 65 HG23 0.01 0.05 -0.21 -0.04 0.95 0.76 3idoA1 ASP 66 H 0.01 0.24 0.05 -0.55 8.40 8.16 3idoA1 ASP 66 HA 0.01 0.19 0.61 -0.75 4.63 4.69 3idoA1 ASP 66 HB2 0.01 0.03 0.07 -0.04 2.71 2.77 3idoA1 ASP 66 HB3 0.01 -0.04 -0.24 -0.04 2.70 2.39 3idoA1 SER 67 H 0.01 -0.01 -0.13 -0.55 8.46 7.78 3idoA1 SER 67 HA 0.02 0.16 0.49 -0.75 4.49 4.41 3idoA1 SER 67 HB2 0.02 0.11 -0.05 -0.04 3.95 3.99 3idoA1 SER 67 HB3 0.02 -0.01 0.01 -0.04 3.93 3.90 3idoA1 ILE 68 H 0.02 0.17 0.13 -0.55 8.25 8.02 3idoA1 ILE 68 HA 0.01 0.25 0.77 -0.75 4.18 4.47 3idoA1 ILE 68 HB 0.02 -0.04 0.10 -0.04 1.89 1.92 3idoA1 ILE 68 HG12 0.01 -0.03 -0.09 -0.04 1.49 1.34 3idoA1 ILE 68 HG13 0.01 -0.00 -0.02 -0.04 1.21 1.16 3idoA1 ILE 68 HG23 0.01 0.06 -0.19 -0.04 0.93 0.77 3idoA1 ILE 68 HD13 0.01 0.04 -0.13 -0.04 0.88 0.76 3idoA1 SER 69 H 0.02 0.88 0.14 -0.55 8.46 8.95 3idoA1 SER 69 HA 0.02 -0.01 0.24 -0.75 4.49 3.99 3idoA1 SER 69 HB2 0.03 0.07 -0.04 -0.04 3.95 3.97 3idoA1 SER 69 HB3 0.05 0.02 -0.04 -0.04 3.93 3.93 3idoA1 ARG 70 H 0.01 0.14 0.21 -0.55 8.46 8.27 3idoA1 ARG 70 HA 0.01 0.10 0.66 -0.75 4.34 4.36 3idoA1 ARG 70 HB2 0.00 0.03 0.15 -0.04 1.90 2.04 3idoA1 ARG 70 HB3 0.01 0.14 -0.13 -0.04 1.80 1.78 3idoA1 ARG 70 HG2 -0.00 0.04 0.11 -0.04 1.67 1.77 3idoA1 ARG 70 HG3 -0.02 -0.03 -0.32 -0.04 1.67 1.27 3idoA1 ARG 70 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 3idoA1 ARG 70 HD3 0.02 0.02 0.01 -0.04 3.22 3.22 3idoA1 PRO 71 HA -0.00 0.16 0.78 -0.51 4.44 4.88 3idoA1 PRO 71 HB2 0.00 0.20 -0.10 -0.04 2.28 2.34 3idoA1 PRO 71 HB3 0.02 -0.08 -0.17 -0.04 2.02 1.74 3idoA1 PRO 71 HG2 -0.00 0.04 0.01 -0.04 2.03 2.04 3idoA1 PRO 71 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 3idoA1 PRO 71 HD2 0.00 0.12 0.22 -0.04 3.68 3.98 3idoA1 PRO 71 HD3 0.01 0.10 0.16 -0.04 3.65 3.88 3idoA1 VAL 72 H -0.04 0.64 0.18 -0.55 8.24 8.47 3idoA1 VAL 72 HA -0.15 -0.02 0.42 -0.75 4.13 3.63 3idoA1 VAL 72 HB -0.06 0.03 -0.01 -0.04 2.12 2.03 3idoA1 VAL 72 HG13 -0.38 0.01 -0.21 -0.04 0.97 0.35 3idoA1 VAL 72 HG23 -0.10 -0.02 -0.30 -0.04 0.95 0.49 3idoA1 VAL 73 H -0.13 0.08 0.17 -0.55 8.24 7.81 3idoA1 VAL 73 HA -0.02 0.27 0.80 -0.75 4.13 4.42 3idoA1 VAL 73 HB -0.00 -0.11 0.16 -0.04 2.12 2.13 3idoA1 VAL 73 HG13 -0.01 0.09 -0.10 -0.04 0.97 0.91 3idoA1 VAL 73 HG23 -0.02 -0.03 -0.00 -0.04 0.95 0.85 3idoA1 SER 74 H 0.04 0.20 0.13 -0.55 8.46 8.28 3idoA1 SER 74 HA 0.24 0.16 0.42 -0.75 4.49 4.55 3idoA1 SER 74 HB2 0.07 -0.03 0.16 -0.04 3.95 4.12 3idoA1 SER 74 HB3 0.10 0.05 -0.03 -0.04 3.93 4.00 3idoA1 SER 75 H 0.02 0.08 -0.15 -0.55 8.46 7.86 3idoA1 SER 75 HA 0.03 0.13 0.42 -0.75 4.49 4.31 3idoA1 SER 75 HB2 -0.00 0.07 0.04 -0.04 3.95 4.02 3idoA1 SER 75 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 3idoA1 ASP 76 H -0.09 0.18 -0.44 -0.55 8.40 7.50 3idoA1 ASP 76 HA 0.16 0.03 0.32 -0.75 4.63 4.40 3idoA1 ASP 76 HB2 -0.43 0.31 0.09 -0.04 2.71 2.64 3idoA1 ASP 76 HB3 -0.34 0.02 -0.12 -0.04 2.70 2.22 3idoA1 PHE 77 H -0.23 0.25 -0.25 -0.55 8.34 7.57 3idoA1 PHE 77 HA -0.08 0.07 0.32 -0.75 4.62 4.17 3idoA1 PHE 77 HB2 0.01 0.08 0.07 -0.04 3.15 3.27 3idoA1 PHE 77 HB3 0.04 0.02 -0.00 -0.04 3.06 3.07 3idoA1 PHE 77 HD2 0.00 0.05 -0.03 -0.04 7.28 7.26 3idoA1 PHE 77 HE2 -0.02 -0.05 -0.18 -0.04 7.38 7.09 3idoA1 PHE 77 HZ -0.02 -0.05 -0.11 -0.04 7.32 7.10 3idoA1 LYS 78 H -0.10 0.11 -0.36 -0.55 8.42 7.52 3idoA1 LYS 78 HA -1.06 0.12 0.59 -0.75 4.32 3.22 3idoA1 LYS 78 HB2 -0.13 -0.08 0.04 -0.04 1.87 1.67 3idoA1 LYS 78 HB3 -0.08 0.03 0.16 -0.04 1.79 1.85 3idoA1 LYS 78 HG2 -0.10 0.07 -0.29 -0.04 1.46 1.09 3idoA1 LYS 78 HG3 -0.04 -0.01 -0.01 -0.04 1.46 1.36 3idoA1 LYS 78 HD2 0.06 -0.06 -0.01 -0.04 1.69 1.64 3idoA1 LYS 78 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.58 3idoA1 LYS 78 HE2 0.00 0.03 -0.05 -0.04 2.99 2.94 3idoA1 LYS 78 HE3 0.07 0.00 -0.03 -0.04 2.99 2.99 3idoA1 ASN 79 H -0.08 0.47 0.07 -0.55 8.53 8.45 3idoA1 ASN 79 HA -0.15 0.07 0.24 -0.75 4.76 4.16 3idoA1 ASN 79 HB2 -0.06 -0.06 -0.02 -0.04 2.88 2.70 3idoA1 ASN 79 HB3 -0.24 -0.03 -0.03 -0.04 2.79 2.45 3idoA1 ASN 79 HD21 -0.04 -0.05 -0.04 -0.04 7.03 6.86 3idoA1 ASN 79 HD22 -0.04 -0.05 -0.10 -0.04 7.74 7.50 3idoA1 PHE 80 H 0.12 0.42 -0.10 -0.55 8.34 8.23 3idoA1 PHE 80 HA -0.09 0.07 0.75 -0.75 4.62 4.60 3idoA1 PHE 80 HB2 -0.13 0.12 -0.05 -0.04 3.15 3.05 3idoA1 PHE 80 HB3 -0.10 0.03 -0.09 -0.04 3.06 2.86 3idoA1 PHE 80 HD2 -0.08 0.01 -0.33 -0.04 7.28 6.83 3idoA1 PHE 80 HE2 -0.04 -0.01 -0.22 -0.04 7.38 7.07 3idoA1 PHE 80 HZ -0.02 -0.02 -0.15 -0.04 7.32 7.08 3idoA1 ASP 81 H 0.03 0.40 0.34 -0.55 8.40 8.62 3idoA1 ASP 81 HA -0.21 0.19 0.68 -0.75 4.63 4.53 3idoA1 ASP 81 HB2 -0.09 -0.01 0.23 -0.04 2.71 2.80 3idoA1 ASP 81 HB3 -0.46 -0.00 0.07 -0.04 2.70 2.27 3idoA1 TYR 82 H 0.06 0.35 0.31 -0.55 8.29 8.45 3idoA1 TYR 82 HA -0.04 0.33 0.87 -0.75 4.56 4.96 3idoA1 TYR 82 HB2 -0.04 -0.11 0.00 -0.04 3.06 2.87 3idoA1 TYR 82 HB3 -0.52 -0.00 -0.01 -0.04 2.98 2.41 3idoA1 TYR 82 HD2 0.19 0.02 -0.03 -0.04 7.15 7.29 3idoA1 TYR 82 HE2 0.16 0.08 -0.10 -0.04 6.85 6.95 3idoA1 ILE 83 H -0.19 0.77 0.26 -0.55 8.25 8.54 3idoA1 ILE 83 HA -0.31 0.24 1.05 -0.75 4.18 4.40 3idoA1 ILE 83 HB -0.03 0.03 -0.07 -0.04 1.89 1.78 3idoA1 ILE 83 HG12 -0.18 -0.04 -0.27 -0.04 1.49 0.96 3idoA1 ILE 83 HG13 -0.04 0.00 -0.65 -0.04 1.21 0.48 3idoA1 ILE 83 HG23 -0.07 -0.04 -0.27 -0.04 0.93 0.50 3idoA1 ILE 83 HD13 0.03 0.02 -0.25 -0.04 0.88 0.64 3idoA1 PHE 84 H -0.11 0.71 0.37 -0.55 8.34 8.75 3idoA1 PHE 84 HA 0.19 0.29 0.89 -0.75 4.62 5.23 3idoA1 PHE 84 HB2 0.06 -0.09 0.11 -0.04 3.15 3.19 3idoA1 PHE 84 HB3 0.18 -0.06 -0.09 -0.04 3.06 3.05 3idoA1 PHE 84 HD2 -0.35 -0.01 -0.27 -0.04 7.28 6.61 3idoA1 PHE 84 HE2 -0.44 0.04 -0.19 -0.04 7.38 6.76 3idoA1 PHE 84 HZ -0.50 0.06 -0.16 -0.04 7.32 6.68 3idoA1 ALA 85 H 0.26 0.71 0.41 -0.55 8.40 9.24 3idoA1 ALA 85 HA 0.14 0.17 0.80 -0.75 4.34 4.70 3idoA1 ALA 85 HB3 0.19 -0.00 0.04 -0.04 1.41 1.60 3idoA1 MET 86 H 0.10 0.53 0.47 -0.55 8.47 9.02 3idoA1 MET 86 HA 0.09 0.12 0.61 -0.75 4.52 4.58 3idoA1 MET 86 HB2 0.05 -0.16 0.32 -0.04 2.15 2.32 3idoA1 MET 86 HB3 0.03 0.06 0.11 -0.04 2.03 2.19 3idoA1 MET 86 HG2 0.09 0.23 -0.17 -0.04 2.63 2.74 3idoA1 MET 86 HG3 0.03 -0.27 -0.09 -0.04 2.56 2.19 3idoA1 MET 86 HE3 0.25 -0.00 -0.22 -0.04 2.10 2.08 3idoA1 ASP 87 H 0.07 0.03 0.15 -0.55 8.40 8.10 3idoA1 ASP 87 HA 0.03 0.28 0.74 -0.75 4.63 4.92 3idoA1 ASP 87 HB2 0.04 -0.00 0.20 -0.04 2.71 2.91 3idoA1 ASP 87 HB3 0.03 0.21 -0.02 -0.04 2.70 2.88 3idoA1 ASN 88 H 0.05 0.24 0.17 -0.55 8.53 8.44 3idoA1 ASN 88 HA 0.03 0.16 0.40 -0.75 4.76 4.59 3idoA1 ASN 88 HB2 0.13 -0.04 0.15 -0.04 2.88 3.08 3idoA1 ASN 88 HB3 0.30 0.08 0.04 -0.04 2.79 3.17 3idoA1 ASN 88 HD21 0.05 0.09 0.04 -0.04 7.03 7.18 3idoA1 ASN 88 HD22 0.11 -0.01 0.03 -0.04 7.74 7.83 3idoA1 ASP 89 H 0.11 0.07 -0.07 -0.55 8.40 7.96 3idoA1 ASP 89 HA 0.18 0.17 0.42 -0.75 4.63 4.64 3idoA1 ASP 89 HB2 0.07 -0.11 0.06 -0.04 2.71 2.69 3idoA1 ASP 89 HB3 0.08 0.09 0.02 -0.04 2.70 2.85 3idoA1 ASN 90 H 0.09 0.00 -0.27 -0.55 8.53 7.80 3idoA1 ASN 90 HA 0.07 0.09 0.37 -0.75 4.76 4.54 3idoA1 ASN 90 HB2 0.10 0.06 0.10 -0.04 2.88 3.09 3idoA1 ASN 90 HB3 0.07 0.12 -0.03 -0.04 2.79 2.90 3idoA1 ASN 90 HD21 0.05 -0.11 -0.05 -0.04 7.03 6.88 3idoA1 ASN 90 HD22 0.06 0.15 -0.16 -0.04 7.74 7.75 3idoA1 TYR 91 H 0.15 0.35 -0.18 -0.55 8.29 8.05 3idoA1 TYR 91 HA -0.06 0.08 0.41 -0.75 4.56 4.23 3idoA1 TYR 91 HB2 -0.11 -0.04 0.05 -0.04 3.06 2.93 3idoA1 TYR 91 HB3 -0.34 0.09 0.21 -0.04 2.98 2.90 3idoA1 TYR 91 HD2 -0.74 -0.01 -0.15 -0.04 7.15 6.21 3idoA1 TYR 91 HE2 -0.20 0.08 -0.22 -0.04 6.85 6.47 3idoA1 TYR 92 H 0.06 0.58 0.03 -0.55 8.29 8.41 3idoA1 TYR 92 HA -0.14 0.11 0.48 -0.75 4.56 4.26 3idoA1 TYR 92 HB2 0.04 -0.01 0.10 -0.04 3.06 3.15 3idoA1 TYR 92 HB3 0.00 0.02 0.05 -0.04 2.98 3.01 3idoA1 TYR 92 HD2 0.04 0.00 -0.02 -0.04 7.15 7.13 3idoA1 TYR 92 HE2 0.11 -0.01 -0.01 -0.04 6.85 6.90 3idoA1 GLU 93 H 0.10 0.41 -0.23 -0.55 8.60 8.34 3idoA1 GLU 93 HA 0.06 0.06 0.51 -0.75 4.29 4.16 3idoA1 GLU 93 HB2 0.07 0.06 0.14 -0.04 2.09 2.32 3idoA1 GLU 93 HB3 0.06 0.00 0.13 -0.04 1.99 2.14 3idoA1 GLU 93 HG2 0.05 -0.11 -0.02 -0.04 2.34 2.23 3idoA1 GLU 93 HG3 0.06 0.05 -0.11 -0.04 2.34 2.30 3idoA1 LEU 94 H 0.02 0.52 -0.17 -0.55 8.37 8.19 3idoA1 LEU 94 HA 0.17 0.02 0.43 -0.75 4.35 4.22 3idoA1 LEU 94 HB2 -0.02 0.13 0.15 -0.04 1.64 1.85 3idoA1 LEU 94 HB3 0.15 0.03 -0.08 -0.04 1.64 1.69 3idoA1 LEU 94 HG 0.07 -0.05 0.01 -0.04 1.64 1.63 3idoA1 LEU 94 HD13 0.06 -0.03 -0.18 -0.04 0.93 0.74 3idoA1 LEU 94 HD23 0.10 -0.01 -0.12 -0.04 0.89 0.82 3idoA1 LEU 95 H -0.16 0.43 -0.12 -0.55 8.37 7.97 3idoA1 LEU 95 HA -0.18 0.07 0.44 -0.75 4.35 3.92 3idoA1 LEU 95 HB2 -0.13 -0.00 0.13 -0.04 1.64 1.60 3idoA1 LEU 95 HB3 -0.12 -0.01 0.01 -0.04 1.64 1.48 3idoA1 LEU 95 HG -0.57 0.08 0.06 -0.04 1.64 1.17 3idoA1 LEU 95 HD13 -0.57 -0.03 -0.06 -0.04 0.93 0.22 3idoA1 LEU 95 HD23 -0.24 0.01 0.03 -0.04 0.89 0.65 3idoA1 ASP 96 H -0.02 0.45 -0.27 -0.55 8.40 8.00 3idoA1 ASP 96 HA -0.04 0.00 0.36 -0.75 4.63 4.20 3idoA1 ASP 96 HB2 0.02 0.07 0.17 -0.04 2.71 2.92 3idoA1 ASP 96 HB3 0.01 0.07 0.11 -0.04 2.70 2.85 3idoA1 ARG 97 H -0.06 0.28 -0.44 -0.55 8.46 7.69 3idoA1 ARG 97 HA -0.05 0.08 0.48 -0.75 4.34 4.10 3idoA1 ARG 97 HB2 0.16 0.07 0.01 -0.04 1.90 2.10 3idoA1 ARG 97 HB3 0.14 -0.10 0.01 -0.04 1.80 1.82 3idoA1 ARG 97 HG2 0.05 -0.05 -0.05 -0.04 1.67 1.58 3idoA1 ARG 97 HG3 0.05 0.11 -0.00 -0.04 1.67 1.79 3idoA1 ARG 97 HD2 0.18 -0.01 -0.06 -0.04 3.22 3.28 3idoA1 ARG 97 HD3 0.11 -0.04 -0.04 -0.04 3.22 3.21 3idoA1 CYS 98 H -0.36 0.30 -0.19 -0.55 8.50 7.71 3idoA1 CYS 98 HA -1.42 0.02 0.44 -0.75 4.58 2.86 3idoA1 CYS 98 HB2 -0.78 0.07 0.01 -0.04 2.97 2.22 3idoA1 CYS 98 HB3 -0.35 -0.01 0.05 -0.04 2.97 2.61 3idoA1 PRO 99 HA -0.11 0.06 0.54 -0.51 4.44 4.43 3idoA1 PRO 99 HB2 -0.07 -0.04 -0.01 -0.04 2.28 2.12 3idoA1 PRO 99 HB3 -0.07 -0.00 0.10 -0.04 2.02 2.01 3idoA1 PRO 99 HG2 0.21 0.03 0.06 -0.04 2.03 2.30 3idoA1 PRO 99 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 3idoA1 PRO 99 HD2 -0.06 0.06 0.17 -0.04 3.68 3.81 3idoA1 PRO 99 HD3 -0.25 0.28 0.28 -0.04 3.65 3.92 3idoA1 GLU 100 H -0.11 0.14 0.18 -0.55 8.60 8.26 3idoA1 GLU 100 HA -0.10 0.13 0.34 -0.75 4.29 3.90 3idoA1 GLU 100 HB2 -0.08 0.03 0.18 -0.04 2.09 2.18 3idoA1 GLU 100 HB3 -0.10 -0.03 0.11 -0.04 1.99 1.92 3idoA1 GLU 100 HG2 -0.06 -0.00 0.02 -0.04 2.34 2.25 3idoA1 GLU 100 HG3 -0.07 0.01 -0.05 -0.04 2.34 2.18 3idoA1 GLN 101 H -0.24 0.06 -0.15 -0.55 8.47 7.59 3idoA1 GLN 101 HA -0.17 0.06 0.33 -0.75 4.36 3.82 3idoA1 GLN 101 HB2 -0.50 0.08 0.05 -0.04 2.15 1.74 3idoA1 GLN 101 HB3 -0.26 -0.02 0.09 -0.04 2.02 1.80 3idoA1 GLN 101 HG2 -0.34 -0.10 0.01 -0.04 2.40 1.93 3idoA1 GLN 101 HG3 -1.01 0.05 -0.12 -0.04 2.39 1.27 3idoA1 GLN 101 HE21 -0.09 0.01 -0.01 -0.04 6.97 6.83 3idoA1 GLN 101 HE22 -0.19 -0.05 -0.01 -0.04 7.69 7.40 3idoA1 TYR 102 H -0.12 0.48 -0.66 -0.55 8.29 7.43 3idoA1 TYR 102 HA -0.01 0.23 0.89 -0.75 4.56 4.91 3idoA1 TYR 102 HB2 -0.04 0.02 -0.05 -0.04 3.06 2.95 3idoA1 TYR 102 HB3 0.05 0.12 0.08 -0.04 2.98 3.19 3idoA1 TYR 102 HD2 0.02 0.03 -0.11 -0.04 7.15 7.05 3idoA1 TYR 102 HE2 0.02 -0.03 -0.06 -0.04 6.85 6.75 3idoA1 LYS 103 H -0.04 0.37 0.02 -0.55 8.42 8.23 3idoA1 LYS 103 HA -0.07 0.03 0.29 -0.75 4.32 3.82 3idoA1 LYS 103 HB2 -0.07 0.04 0.12 -0.04 1.87 1.92 3idoA1 LYS 103 HB3 -0.10 -0.04 0.05 -0.04 1.79 1.66 3idoA1 LYS 103 HG2 -0.15 0.00 -0.02 -0.04 1.46 1.24 3idoA1 LYS 103 HG3 -0.11 0.07 -0.14 -0.04 1.46 1.24 3idoA1 LYS 103 HD2 -0.08 -0.06 0.02 -0.04 1.69 1.53 3idoA1 LYS 103 HD3 -0.10 -0.07 0.01 -0.04 1.68 1.48 3idoA1 LYS 103 HE2 -0.14 0.35 0.01 -0.04 2.99 3.17 3idoA1 LYS 103 HE3 -0.10 -0.16 -0.03 -0.04 2.99 2.66 3idoA1 GLN 104 H 0.00 0.14 -0.32 -0.55 8.47 7.74 3idoA1 GLN 104 HA -0.08 0.06 0.39 -0.75 4.36 3.98 3idoA1 GLN 104 HB2 0.01 -0.01 0.12 -0.04 2.15 2.23 3idoA1 GLN 104 HB3 0.00 -0.05 0.07 -0.04 2.02 2.00 3idoA1 GLN 104 HG2 0.09 0.15 -0.42 -0.04 2.40 2.18 3idoA1 GLN 104 HG3 0.08 -0.07 -0.03 -0.04 2.39 2.34 3idoA1 GLN 104 HE21 0.06 0.10 0.08 -0.04 6.97 7.16 3idoA1 GLN 104 HE22 0.07 -0.05 0.02 -0.04 7.69 7.68 3idoA1 LYS 105 H 0.05 0.46 -0.37 -0.55 8.42 8.01 3idoA1 LYS 105 HA 0.28 0.14 0.68 -0.75 4.32 4.66 3idoA1 LYS 105 HB2 0.08 -0.02 -0.02 -0.04 1.87 1.87 3idoA1 LYS 105 HB3 0.04 -0.08 0.02 -0.04 1.79 1.73 3idoA1 LYS 105 HG2 -0.02 0.03 0.10 -0.04 1.46 1.54 3idoA1 LYS 105 HG3 0.10 -0.05 0.10 -0.04 1.46 1.57 3idoA1 LYS 105 HD2 0.00 0.02 0.07 -0.04 1.69 1.73 3idoA1 LYS 105 HD3 -0.06 0.01 -0.12 -0.04 1.68 1.47 3idoA1 LYS 105 HE2 -0.07 -0.10 0.11 -0.04 2.99 2.90 3idoA1 LYS 105 HE3 0.10 -0.16 0.10 -0.04 2.99 2.98 3idoA1 ILE 106 H -0.08 0.45 -0.21 -0.55 8.25 7.86 3idoA1 ILE 106 HA 0.04 0.20 0.75 -0.75 4.18 4.42 3idoA1 ILE 106 HB -0.14 0.08 0.13 -0.04 1.89 1.92 3idoA1 ILE 106 HG12 0.08 -0.07 -0.14 -0.04 1.49 1.32 3idoA1 ILE 106 HG13 0.03 0.04 -0.10 -0.04 1.21 1.14 3idoA1 ILE 106 HG23 -0.04 -0.05 -0.09 -0.04 0.93 0.71 3idoA1 ILE 106 HD13 -0.04 -0.03 -0.16 -0.04 0.88 0.60 3idoA1 PHE 107 H 0.21 0.64 0.48 -0.55 8.34 9.12 3idoA1 PHE 107 HA 0.21 0.17 0.83 -0.75 4.62 5.08 3idoA1 PHE 107 HB2 0.22 -0.05 -0.10 -0.04 3.15 3.18 3idoA1 PHE 107 HB3 0.46 -0.00 -0.07 -0.04 3.06 3.41 3idoA1 PHE 107 HD2 0.01 0.01 -0.15 -0.04 7.28 7.12 3idoA1 PHE 107 HE2 0.22 0.03 -0.04 -0.04 7.38 7.55 3idoA1 PHE 107 HZ 0.16 0.19 0.02 -0.04 7.32 7.66 3idoA1 LYS 108 H 0.10 0.23 0.14 -0.55 8.42 8.33 3idoA1 LYS 108 HA 0.11 0.10 0.93 -0.75 4.32 4.71 3idoA1 LYS 108 HB2 -0.12 0.05 0.14 -0.04 1.87 1.90 3idoA1 LYS 108 HB3 -0.07 -0.10 -0.02 -0.04 1.79 1.56 3idoA1 LYS 108 HG2 -0.54 -0.05 -0.04 -0.04 1.46 0.79 3idoA1 LYS 108 HG3 -1.06 0.07 -0.02 -0.04 1.46 0.41 3idoA1 LYS 108 HD2 -0.29 0.06 0.00 -0.04 1.69 1.42 3idoA1 LYS 108 HD3 -0.23 0.00 -0.02 -0.04 1.68 1.39 3idoA1 LYS 108 HE2 -0.79 -0.08 -0.02 -0.04 2.99 2.06 3idoA1 LYS 108 HE3 -0.71 0.08 -0.01 -0.04 2.99 2.30 3idoA1 MET 109 H 0.23 0.64 0.19 -0.55 8.47 8.98 3idoA1 MET 109 HA 0.33 0.11 0.30 -0.75 4.52 4.51 3idoA1 MET 109 HB2 0.22 0.04 -0.08 -0.04 2.15 2.28 3idoA1 MET 109 HB3 0.11 -0.04 0.06 -0.04 2.03 2.12 3idoA1 MET 109 HG2 0.03 -0.07 -0.09 -0.04 2.63 2.46 3idoA1 MET 109 HG3 0.04 0.01 -0.18 -0.04 2.56 2.38 3idoA1 MET 109 HE3 -0.26 -0.00 -0.09 -0.04 2.10 1.71 3idoA1 VAL 110 H 0.07 0.08 -0.29 -0.55 8.24 7.55 3idoA1 VAL 110 HA 0.05 0.08 0.24 -0.75 4.13 3.74 3idoA1 VAL 110 HB 0.00 0.16 -0.01 -0.04 2.12 2.24 3idoA1 VAL 110 HG13 0.01 -0.04 -0.27 -0.04 0.97 0.63 3idoA1 VAL 110 HG23 -0.02 0.01 -0.30 -0.04 0.95 0.60 3idoA1 ASP 111 H 0.04 0.33 -0.47 -0.55 8.40 7.75 3idoA1 ASP 111 HA -0.10 0.13 0.58 -0.75 4.63 4.48 3idoA1 ASP 111 HB2 -0.12 0.13 0.11 -0.04 2.71 2.79 3idoA1 ASP 111 HB3 -0.24 0.05 0.13 -0.04 2.70 2.61 3idoA1 PHE 112 H 0.15 0.26 -0.43 -0.55 8.34 7.77 3idoA1 PHE 112 HA -0.03 0.21 0.75 -0.75 4.62 4.79 3idoA1 PHE 112 HB2 -0.08 0.06 0.07 -0.04 3.15 3.15 3idoA1 PHE 112 HB3 -0.10 0.00 0.12 -0.04 3.06 3.04 3idoA1 PHE 112 HD2 -0.04 0.03 -0.11 -0.04 7.28 7.13 3idoA1 PHE 112 HE2 0.06 -0.03 -0.16 -0.04 7.38 7.20 3idoA1 PHE 112 HZ -0.51 0.04 -0.14 -0.04 7.32 6.68 3idoA1 CYS 113 H 0.04 0.30 -0.20 -0.55 8.50 8.09 3idoA1 CYS 113 HA 0.02 -0.08 0.46 -0.75 4.58 4.24 3idoA1 CYS 113 HB2 0.00 0.29 0.24 -0.04 2.97 3.46 3idoA1 CYS 113 HB3 0.00 0.03 0.04 -0.04 2.97 3.00 3idoA1 THR 114 H 0.01 -0.01 0.16 -0.55 8.28 7.89 3idoA1 THR 114 HA -0.00 0.32 0.97 -0.75 4.39 4.92 3idoA1 THR 114 HB 0.01 -0.00 0.08 -0.04 4.32 4.37 3idoA1 THR 114 HG23 0.01 0.06 -0.14 -0.04 1.22 1.11 3idoA1 THR 115 H 0.00 -0.15 0.11 -0.55 8.28 7.70 3idoA1 THR 115 HA 0.00 0.31 1.02 -0.75 4.39 4.96 3idoA1 THR 115 HB 0.00 0.02 0.03 -0.04 4.32 4.33 3idoA1 THR 115 HG23 0.01 0.02 -0.13 -0.04 1.22 1.07 3idoA1 ILE 116 H 0.00 -0.04 0.12 -0.55 8.25 7.78 3idoA1 ILE 116 HA 0.00 0.14 0.76 -0.75 4.18 4.33 3idoA1 ILE 116 HB -0.00 -0.04 0.11 -0.04 1.89 1.92 3idoA1 ILE 116 HG12 0.00 0.05 -0.03 -0.04 1.49 1.47 3idoA1 ILE 116 HG13 0.00 -0.07 -0.05 -0.04 1.21 1.05 3idoA1 ILE 116 HG23 0.00 -0.01 -0.23 -0.04 0.93 0.65 3idoA1 ILE 116 HD13 0.00 0.02 -0.15 -0.04 0.88 0.72 3idoA1 LYS 117 H -0.00 0.17 0.12 -0.55 8.42 8.15 3idoA1 LYS 117 HA -0.00 0.17 0.63 -0.75 4.32 4.36 3idoA1 LYS 117 HB2 -0.00 -0.04 0.18 -0.04 1.87 1.97 3idoA1 LYS 117 HB3 -0.00 -0.01 -0.01 -0.04 1.79 1.73 3idoA1 LYS 117 HG2 -0.00 0.06 -0.12 -0.04 1.46 1.36 3idoA1 LYS 117 HG3 -0.00 0.09 -0.09 -0.04 1.46 1.41 3idoA1 LYS 117 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.61 3idoA1 LYS 117 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 3idoA1 LYS 117 HE2 -0.00 0.06 -0.06 -0.04 2.99 2.95 3idoA1 LYS 117 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 3idoA1 THR 118 H -0.00 0.42 0.19 -0.55 8.28 8.34 3idoA1 THR 118 HA -0.00 0.10 0.76 -0.75 4.39 4.49 3idoA1 THR 118 HB -0.00 0.04 -0.24 -0.04 4.32 4.08 3idoA1 THR 118 HG23 -0.00 0.02 -0.12 -0.04 1.22 1.08 3idoA1 THR 119 H -0.00 0.13 0.16 -0.55 8.28 8.02 3idoA1 THR 119 HA -0.01 0.23 0.71 -0.75 4.39 4.57 3idoA1 THR 119 HB 0.00 -0.00 0.13 -0.04 4.32 4.40 3idoA1 THR 119 HG23 0.00 0.02 -0.00 -0.04 1.22 1.20 3idoA1 GLU 120 H 0.00 0.22 -0.06 -0.55 8.60 8.21 3idoA1 GLU 120 HA 0.01 0.13 0.67 -0.75 4.29 4.35 3idoA1 GLU 120 HB2 0.02 -0.04 0.11 -0.04 2.09 2.14 3idoA1 GLU 120 HB3 0.01 0.03 -0.25 -0.04 1.99 1.75 3idoA1 GLU 120 HG2 0.01 -0.04 -0.10 -0.04 2.34 2.17 3idoA1 GLU 120 HG3 0.00 0.04 -0.49 -0.04 2.34 1.85 3idoA1 VAL 121 H 0.02 0.73 0.31 -0.55 8.24 8.75 3idoA1 VAL 121 HA -0.01 0.22 0.84 -0.75 4.13 4.42 3idoA1 VAL 121 HB 0.01 -0.12 0.22 -0.04 2.12 2.19 3idoA1 VAL 121 HG13 -0.04 0.01 -0.04 -0.04 0.97 0.86 3idoA1 VAL 121 HG23 0.00 0.02 0.00 -0.04 0.95 0.93 3idoA1 PRO 122 HA -0.00 -0.04 0.20 -0.51 4.44 4.08 3idoA1 PRO 122 HB2 -0.03 0.06 -0.12 -0.04 2.28 2.15 3idoA1 PRO 122 HB3 -0.01 0.03 0.02 -0.04 2.02 2.02 3idoA1 PRO 122 HG2 -0.03 0.04 -0.01 -0.04 2.03 2.00 3idoA1 PRO 122 HG3 -0.01 0.09 0.03 -0.04 2.03 2.09 3idoA1 PRO 122 HD2 -0.04 0.06 0.05 -0.04 3.68 3.71 3idoA1 PRO 122 HD3 -0.02 0.29 0.23 -0.04 3.65 4.11 3idoA1 ASP 123 H 0.00 0.10 0.15 -0.55 8.40 8.11 3idoA1 ASP 123 HA -0.04 0.03 0.61 -0.75 4.63 4.47 3idoA1 ASP 123 HB2 0.03 -0.01 0.19 -0.04 2.71 2.88 3idoA1 ASP 123 HB3 0.06 0.07 0.19 -0.04 2.70 2.98 3idoA1 PRO 124 HA -0.22 0.18 0.51 -0.51 4.44 4.40 3idoA1 PRO 124 HB2 -1.93 0.03 -0.16 -0.04 2.28 0.18 3idoA1 PRO 124 HB3 -0.61 0.18 -0.21 -0.04 2.02 1.34 3idoA1 PRO 124 HG2 -0.63 -0.02 -0.05 -0.04 2.03 1.30 3idoA1 PRO 124 HG3 -0.52 0.07 -0.01 -0.04 2.03 1.53 3idoA1 PRO 124 HD2 -0.13 -0.12 0.26 -0.04 3.68 3.65 3idoA1 PRO 124 HD3 -0.17 0.37 0.31 -0.04 3.65 4.12 3idoA1 TYR 125 H -0.01 0.02 -0.15 -0.55 8.29 7.61 3idoA1 TYR 125 HA -0.02 0.05 0.19 -0.75 4.56 4.02 3idoA1 TYR 125 HB2 -0.19 -0.13 0.11 -0.04 3.06 2.82 3idoA1 TYR 125 HB3 -0.44 0.02 0.05 -0.04 2.98 2.57 3idoA1 TYR 125 HD2 -0.92 -0.04 -0.08 -0.04 7.15 6.07 3idoA1 TYR 125 HE2 -0.16 0.02 -0.02 -0.04 6.85 6.66 3idoA1 TYR 126 H 0.16 0.04 -0.28 -0.55 8.29 7.66 3idoA1 TYR 126 HA -0.03 0.19 0.56 -0.75 4.56 4.53 3idoA1 TYR 126 HB2 0.05 -0.01 0.02 -0.04 3.06 3.08 3idoA1 TYR 126 HB3 0.05 0.05 0.16 -0.04 2.98 3.20 3idoA1 TYR 126 HD2 0.11 0.01 -0.01 -0.04 7.15 7.22 3idoA1 TYR 126 HE2 0.12 -0.00 -0.02 -0.04 6.85 6.91 3idoA1 GLY 127 H 0.04 0.45 -0.35 -0.55 8.43 8.02 3idoA1 GLY 127 HA2 0.07 0.18 0.86 -0.51 4.01 4.61 3idoA1 GLY 127 HA3 0.05 -0.06 0.30 -0.51 4.01 3.79 3idoA1 GLY 128 H 0.07 0.06 0.14 -0.55 8.43 8.16 3idoA1 GLY 128 HA2 0.07 0.22 0.48 -0.51 4.01 4.27 3idoA1 GLY 128 HA3 0.07 0.01 0.39 -0.51 4.01 3.97 3idoA1 GLU 129 H 0.06 0.22 0.18 -0.55 8.60 8.52 3idoA1 GLU 129 HA 0.18 0.10 0.35 -0.75 4.29 4.17 3idoA1 GLU 129 HB2 0.05 0.03 0.15 -0.04 2.09 2.28 3idoA1 GLU 129 HB3 0.08 0.05 0.01 -0.04 1.99 2.09 3idoA1 GLU 129 HG2 -0.19 -0.00 0.07 -0.04 2.34 2.17 3idoA1 GLU 129 HG3 -0.10 0.00 0.07 -0.04 2.34 2.28 3idoA1 LYS 130 H 0.11 0.11 -0.17 -0.55 8.42 7.92 3idoA1 LYS 130 HA 0.19 0.11 0.42 -0.75 4.32 4.29 3idoA1 GLY 131 H 0.12 0.29 -0.40 -0.55 8.43 7.89 3idoA1 GLY 131 HA2 0.01 0.07 0.37 -0.51 4.01 3.95 3idoA1 GLY 131 HA3 -0.03 0.10 0.23 -0.51 4.01 3.80 3idoA1 PHE 132 H 0.31 0.30 -0.28 -0.55 8.34 8.11 3idoA1 PHE 132 HA -0.04 0.01 0.45 -0.75 4.62 4.29 3idoA1 PHE 132 HB2 -0.11 0.18 0.13 -0.04 3.15 3.31 3idoA1 PHE 132 HB3 -0.13 -0.00 -0.04 -0.04 3.06 2.85 3idoA1 PHE 132 HD2 -0.05 0.06 -0.06 -0.04 7.28 7.19 3idoA1 PHE 132 HE2 -0.06 0.10 -0.11 -0.04 7.38 7.28 3idoA1 PHE 132 HZ -0.10 0.01 -0.15 -0.04 7.32 7.04 3idoA1 HIS 133 H 0.17 0.37 -0.10 -0.55 8.41 8.31 3idoA1 HIS 133 HA 0.06 0.08 0.47 -0.75 4.63 4.50 3idoA1 HIS 133 HB2 0.05 0.06 0.16 -0.04 3.26 3.49 3idoA1 HIS 133 HB3 0.03 0.02 -0.02 -0.04 3.20 3.19 3idoA1 HIS 133 HD2 0.04 -0.06 -0.10 -0.04 6.97 6.81 3idoA1 HIS 133 HE1 0.03 0.10 -0.05 -0.04 7.75 7.78 3idoA1 ARG 134 H 0.11 0.52 -0.14 -0.55 8.46 8.40 3idoA1 ARG 134 HA 0.04 0.02 0.42 -0.75 4.34 4.07 3idoA1 ARG 134 HB2 0.03 0.04 0.11 -0.04 1.90 2.05 3idoA1 ARG 134 HB3 0.00 0.15 0.14 -0.04 1.80 2.05 3idoA1 ARG 134 HG2 -0.00 -0.02 -0.01 -0.04 1.67 1.59 3idoA1 ARG 134 HG3 -0.01 -0.01 -0.20 -0.04 1.67 1.41 3idoA1 ARG 134 HD2 0.01 -0.05 0.06 -0.04 3.22 3.20 3idoA1 ARG 134 HD3 0.02 0.02 0.02 -0.04 3.22 3.23 3idoA1 VAL 135 H -0.02 0.39 -0.29 -0.55 8.24 7.76 3idoA1 VAL 135 HA -0.04 -0.01 0.41 -0.75 4.13 3.74 3idoA1 VAL 135 HB -0.07 0.18 0.16 -0.04 2.12 2.35 3idoA1 VAL 135 HG13 -0.07 -0.04 -0.14 -0.04 0.97 0.68 3idoA1 VAL 135 HG23 -0.13 0.01 0.04 -0.04 0.95 0.82 3idoA1 ILE 136 H 0.00 0.44 -0.19 -0.55 8.25 7.95 3idoA1 ILE 136 HA -0.10 -0.03 0.30 -0.75 4.18 3.60 3idoA1 ILE 136 HB 0.07 0.12 0.15 -0.04 1.89 2.19 3idoA1 ILE 136 HG12 -0.01 0.23 0.09 -0.04 1.49 1.76 3idoA1 ILE 136 HG13 -0.00 0.04 -0.09 -0.04 1.21 1.11 3idoA1 ILE 136 HG23 0.01 0.00 -0.08 -0.04 0.93 0.83 3idoA1 ILE 136 HD13 -0.10 -0.03 -0.07 -0.04 0.88 0.64 3idoA1 ASP 137 H 0.04 0.73 -0.02 -0.55 8.40 8.60 3idoA1 ASP 137 HA 0.03 0.03 0.42 -0.75 4.63 4.35 3idoA1 ASP 137 HB2 0.02 0.15 0.17 -0.04 2.71 3.01 3idoA1 ASP 137 HB3 0.02 -0.05 -0.00 -0.04 2.70 2.62 3idoA1 ILE 138 H -0.02 0.55 -0.26 -0.55 8.25 7.97 3idoA1 ILE 138 HA -0.01 -0.01 0.41 -0.75 4.18 3.81 3idoA1 ILE 138 HB -0.03 0.15 0.18 -0.04 1.89 2.15 3idoA1 ILE 138 HG12 -0.01 -0.05 -0.00 -0.04 1.49 1.39 3idoA1 ILE 138 HG13 -0.01 0.06 0.04 -0.04 1.21 1.27 3idoA1 ILE 138 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.74 3idoA1 ILE 138 HD13 -0.01 0.00 0.01 -0.04 0.88 0.84 3idoA1 LEU 139 H -0.07 0.43 -0.17 -0.55 8.37 8.02 3idoA1 LEU 139 HA -0.11 0.00 0.47 -0.75 4.35 3.96 3idoA1 LEU 139 HB2 -0.17 0.10 0.07 -0.04 1.64 1.60 3idoA1 LEU 139 HB3 -0.23 -0.03 -0.02 -0.04 1.64 1.31 3idoA1 LEU 139 HG -0.10 0.12 -0.01 -0.04 1.64 1.62 3idoA1 LEU 139 HD13 -0.17 -0.02 -0.21 -0.04 0.93 0.49 3idoA1 LEU 139 HD23 -0.15 -0.03 -0.06 -0.04 0.89 0.62 3idoA1 GLU 140 H -0.06 0.64 -0.07 -0.55 8.60 8.56 3idoA1 GLU 140 HA -0.05 0.04 0.52 -0.75 4.29 4.04 3idoA1 GLU 140 HB2 0.01 0.07 0.13 -0.04 2.09 2.26 3idoA1 GLU 140 HB3 0.03 -0.01 0.03 -0.04 1.99 2.00 3idoA1 GLU 140 HG2 0.09 -0.01 0.01 -0.04 2.34 2.39 3idoA1 GLU 140 HG3 -0.03 0.04 0.01 -0.04 2.34 2.31 3idoA1 ASP 141 H -0.02 0.38 -0.19 -0.55 8.40 8.02 3idoA1 ASP 141 HA -0.01 0.06 0.52 -0.75 4.63 4.45 3idoA1 ASP 141 HB2 -0.00 0.05 0.18 -0.04 2.71 2.90 3idoA1 ASP 141 HB3 -0.01 0.14 0.27 -0.04 2.70 3.06 3idoA1 ALA 142 H -0.03 0.59 0.02 -0.55 8.40 8.44 3idoA1 ALA 142 HA 0.03 0.18 -0.05 -0.75 4.34 3.75 3idoA1 ALA 142 HB3 -0.01 0.00 -0.00 -0.04 1.41 1.36 3idoA1 CYS 143 H -0.12 0.52 -0.20 -0.55 8.50 8.15 3idoA1 CYS 143 HA -0.25 -0.01 0.36 -0.75 4.58 3.93 3idoA1 CYS 143 HB2 -0.15 0.22 0.10 -0.04 2.97 3.10 3idoA1 CYS 143 HB3 -0.18 -0.03 -0.10 -0.04 2.97 2.62 3idoA1 GLU 144 H -0.08 0.40 -0.19 -0.55 8.60 8.19 3idoA1 GLU 144 HA -0.11 0.03 0.46 -0.75 4.29 3.92 3idoA1 GLU 144 HB2 -0.02 0.13 0.20 -0.04 2.09 2.36 3idoA1 GLU 144 HB3 0.00 -0.04 0.00 -0.04 1.99 1.91 3idoA1 GLU 144 HG2 -0.00 0.07 0.12 -0.04 2.34 2.49 3idoA1 GLU 144 HG3 0.02 -0.04 0.06 -0.04 2.34 2.34 3idoA1 ASN 145 H -0.04 0.43 -0.06 -0.55 8.53 8.32 3idoA1 ASN 145 HA -0.02 0.01 0.53 -0.75 4.76 4.52 3idoA1 ASN 145 HB2 0.02 -0.08 0.15 -0.04 2.88 2.93 3idoA1 ASN 145 HB3 0.06 0.30 0.18 -0.04 2.79 3.30 3idoA1 ASN 145 HD21 0.06 -0.04 -0.06 -0.04 7.03 6.95 3idoA1 ASN 145 HD22 0.14 0.15 -0.01 -0.04 7.74 7.98 3idoA1 LEU 146 H -0.18 0.49 -0.21 -0.55 8.37 7.93 3idoA1 LEU 146 HA -0.38 0.00 0.31 -0.75 4.35 3.52 3idoA1 LEU 146 HB2 -0.90 0.01 0.04 -0.04 1.64 0.74 3idoA1 LEU 146 HB3 -0.46 0.08 0.13 -0.04 1.64 1.36 3idoA1 LEU 146 HG -0.58 0.02 -0.36 -0.04 1.64 0.68 3idoA1 LEU 146 HD13 -1.22 -0.02 -0.08 -0.04 0.93 -0.42 3idoA1 LEU 146 HD23 -0.98 -0.02 -0.12 -0.04 0.89 -0.28 3idoA1 ILE 147 H -0.29 0.50 -0.16 -0.55 8.25 7.76 3idoA1 ILE 147 HA -0.40 0.01 0.39 -0.75 4.18 3.42 3idoA1 ILE 147 HB -0.35 0.01 0.05 -0.04 1.89 1.56 3idoA1 ILE 147 HG12 -0.34 0.02 -0.07 -0.04 1.49 1.06 3idoA1 ILE 147 HG13 -0.27 0.00 -0.07 -0.04 1.21 0.82 3idoA1 ILE 147 HG23 -0.59 0.07 0.01 -0.04 0.93 0.37 3idoA1 ILE 147 HD13 -0.53 -0.01 -0.01 -0.04 0.88 0.29 3idoA1 ILE 148 H -0.17 0.37 -0.22 -0.55 8.25 7.68 3idoA1 ILE 148 HA -0.05 0.03 0.45 -0.75 4.18 3.85 3idoA1 ILE 148 HB -0.04 0.21 0.22 -0.04 1.89 2.24 3idoA1 ILE 148 HG12 0.01 -0.04 0.04 -0.04 1.49 1.46 3idoA1 ILE 148 HG13 -0.08 0.11 0.11 -0.04 1.21 1.31 3idoA1 ILE 148 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.77 3idoA1 ILE 148 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 3idoA1 LYS 149 H -0.06 0.62 -0.04 -0.55 8.42 8.38 3idoA1 LYS 149 HA 0.01 -0.00 0.34 -0.75 4.32 3.91 3idoA1 LYS 149 HB2 0.04 0.09 0.08 -0.04 1.87 2.04 3idoA1 LYS 149 HB3 0.10 -0.07 -0.01 -0.04 1.79 1.77 3idoA1 LYS 149 HG2 0.06 0.16 0.07 -0.04 1.46 1.71 3idoA1 LYS 149 HG3 0.24 -0.01 -0.06 -0.04 1.46 1.59 3idoA1 LYS 149 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 3idoA1 LYS 149 HD3 0.04 -0.05 0.00 -0.04 1.68 1.63 3idoA1 LYS 149 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.93 3idoA1 LYS 149 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 3idoA1 LEU 150 H -0.17 0.60 -0.24 -0.55 8.37 8.02 3idoA1 LEU 150 HA -0.10 -0.05 0.43 -0.75 4.35 3.88 3idoA1 LEU 150 HB2 -0.30 0.13 0.14 -0.04 1.64 1.57 3idoA1 LEU 150 HB3 -0.00 -0.02 -0.04 -0.04 1.64 1.53 3idoA1 LEU 150 HG -0.37 0.08 -0.04 -0.04 1.64 1.27 3idoA1 LEU 150 HD13 -0.49 -0.03 -0.15 -0.04 0.93 0.22 3idoA1 LEU 150 HD23 -0.28 -0.02 -0.07 -0.04 0.89 0.48 3idoA1 GLU 151 H -0.03 0.53 -0.13 -0.55 8.60 8.41 3idoA1 GLU 151 HA 0.13 0.04 0.43 -0.75 4.29 4.13 3idoA1 GLU 151 HB2 0.04 0.14 0.17 -0.04 2.09 2.40 3idoA1 GLU 151 HB3 0.03 0.05 0.14 -0.04 1.99 2.16 3idoA1 GLU 151 HG2 0.09 -0.02 0.03 -0.04 2.34 2.39 3idoA1 GLU 151 HG3 0.08 -0.03 0.07 -0.04 2.34 2.41 3idoA1 GLU 152 H 0.02 0.44 -0.17 -0.55 8.60 8.33 3idoA1 GLU 152 HA 0.04 0.09 0.66 -0.75 4.29 4.32 3idoA1 GLU 152 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 3idoA1 GLU 152 HB3 0.03 -0.05 0.11 -0.04 1.99 2.04 3idoA1 GLU 152 HG2 0.03 -0.03 0.03 -0.04 2.34 2.32 3idoA1 GLU 152 HG3 0.02 0.08 -0.01 -0.04 2.34 2.40 3idoA1 GLY 153 H 0.05 0.39 -0.65 -0.55 8.43 7.67 3idoA1 GLY 153 HA2 0.08 0.05 0.33 -0.51 4.01 3.96 3idoA1 GLY 153 HA3 0.06 0.05 0.45 -0.51 4.01 4.06 3idoA1 LYS 154 H 0.03 0.41 -0.16 -0.55 8.42 8.15 3idoA1 LYS 154 HA 0.06 0.12 0.36 -0.75 4.32 4.11 3idoA1 LYS 154 HB2 0.04 0.02 0.05 -0.04 1.87 1.94 3idoA1 LYS 154 HB3 0.06 -0.03 0.04 -0.04 1.79 1.82 3idoA1 LYS 154 HG2 0.04 0.05 -0.12 -0.04 1.46 1.39 3idoA1 LYS 154 HG3 0.03 -0.06 0.00 -0.04 1.46 1.40 3idoA1 LYS 154 HD2 0.04 -0.04 0.01 -0.04 1.69 1.66 3idoA1 LYS 154 HD3 0.04 0.05 -0.03 -0.04 1.68 1.71 3idoA1 LYS 154 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.92 3idoA1 LYS 154 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.92 3idoA1 LEU 155 H 0.01 0.09 -0.30 -0.55 8.37 7.62 3idoA1 LEU 155 HA 0.16 0.15 0.52 -0.75 4.35 4.43 3idoA1 LEU 155 HB2 -0.41 0.01 -0.07 -0.04 1.64 1.13 3idoA1 LEU 155 HB3 -0.33 0.03 0.03 -0.04 1.64 1.33 3idoA1 LEU 155 HG -0.40 -0.00 -0.14 -0.04 1.64 1.05 3idoA1 LEU 155 HD13 -1.12 -0.01 -0.11 -0.04 0.93 -0.35 3idoA1 LEU 155 HD23 0.02 -0.03 -0.25 -0.04 0.89 0.59 3idoA1 ILE 156 H 0.14 0.22 -0.36 -0.55 8.25 7.71 3idoA1 ILE 156 HA 0.23 -0.03 0.41 -0.75 4.18 4.03 3idoA1 ILE 156 HB 0.11 0.10 0.11 -0.04 1.89 2.17 3idoA1 ILE 156 HG12 0.14 -0.03 0.03 -0.04 1.49 1.59 3idoA1 ILE 156 HG13 0.18 -0.12 0.01 -0.04 1.21 1.25 3idoA1 ILE 156 HG23 0.09 0.02 -0.10 -0.04 0.93 0.90 3idoA1 ILE 156 HD13 0.09 0.05 0.09 -0.04 0.88 1.06 3idoA1 ASN 157 H 0.16 0.05 0.10 -0.55 8.53 8.30 3idoA1 ASN 157 HA 0.11 0.20 0.38 -0.75 4.76 4.70 3idoA1 ASN 157 HB2 0.13 0.12 0.09 -0.04 2.88 3.18 3idoA1 ASN 157 HB3 0.07 -0.05 0.09 -0.04 2.79 2.87 3idoA1 ASN 157 HD21 0.01 -0.07 0.03 -0.04 7.03 6.96 3idoA1 ASN 157 HD22 0.08 0.16 0.02 -0.04 7.74 7.95