============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 34 0.840 76.759 30.991 61.244 -99.200 -91.000 TYR 47 0.840 79.668 36.384 83.937 -99.200 -91.000 HIS 54 0.900 71.007 29.588 77.202 -99.200 -91.000 PHE 57 1.000 71.530 33.368 60.980 -99.200 -91.000 HIS 64 0.900 64.207 37.199 67.175 -99.200 -91.000 TRP 74 1.040 68.527 43.556 67.185 -99.200 -91.000 TRP6 74 1.020 68.207 43.962 64.875 -99.200 -91.000 PHE 76 1.000 75.813 48.615 70.151 -99.200 -91.000 HIS 77 0.900 76.921 43.654 68.885 -99.200 -91.000 TYR 81 0.840 79.575 42.107 62.632 -99.200 -91.000 HIS 92 0.900 78.160 47.808 74.678 -99.200 -91.000 HIS 94 0.900 76.971 49.083 79.802 -99.200 -91.000 HIS 97 0.900 89.562 52.564 84.972 -99.200 -91.000 HIS 112 0.900 101.115 53.651 75.633 -99.200 -91.000 TYR 113 0.840 103.946 52.284 71.915 -99.200 -91.000 TYR 128 0.840 71.804 58.551 76.116 -99.200 -91.000 PHE 131 1.000 68.134 50.315 76.884 -99.200 -91.000 HIS 139 0.900 74.228 59.724 67.244 -99.200 -91.000 HIS 154 0.900 75.717 61.071 79.704 -99.200 -91.000 HIS 155 0.900 75.315 51.872 76.237 -99.200 -91.000 TRP 169 1.040 95.676 43.201 72.223 -99.200 -91.000 TRP6 169 1.020 95.870 44.692 70.397 -99.200 -91.000 HIS 172 0.900 92.812 44.241 79.332 -99.200 -91.000 TYR 181 0.840 91.973 61.720 78.390 -99.200 -91.000 PHE 206 1.000 101.117 49.807 66.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4fuaA1 MET 1 HA 0.09 -0.02 0.13 -0.75 4.52 3.97 4fuaA1 MET 1 HB2 0.01 -0.01 0.11 -0.04 2.15 2.22 4fuaA1 MET 1 HB3 0.01 -0.02 0.12 -0.04 2.03 2.09 4fuaA1 MET 1 HG2 0.02 -0.01 0.05 -0.04 2.63 2.64 4fuaA1 MET 1 HG3 -0.00 0.03 0.04 -0.04 2.56 2.59 4fuaA1 MET 1 HE3 0.04 -0.02 0.04 -0.04 2.10 2.12 4fuaA1 GLU 2 H 0.08 0.18 0.11 -0.55 8.60 8.42 4fuaA1 GLU 2 HA 0.12 0.18 0.84 -0.75 4.29 4.68 4fuaA1 GLU 2 HB2 0.04 0.16 0.06 -0.04 2.09 2.30 4fuaA1 GLU 2 HB3 0.04 -0.13 0.18 -0.04 1.99 2.04 4fuaA1 GLU 2 HG2 0.03 -0.27 -0.02 -0.04 2.34 2.04 4fuaA1 GLU 2 HG3 0.04 0.11 0.08 -0.04 2.34 2.53 4fuaA1 ARG 3 H 0.15 0.26 0.12 -0.55 8.46 8.44 4fuaA1 ARG 3 HA -0.22 0.09 0.30 -0.75 4.34 3.75 4fuaA1 ARG 3 HB2 -0.10 0.05 0.13 -0.04 1.90 1.94 4fuaA1 ARG 3 HB3 -0.07 -0.01 0.08 -0.04 1.80 1.77 4fuaA1 ARG 3 HG2 -0.17 0.02 -0.09 -0.04 1.67 1.39 4fuaA1 ARG 3 HG3 -0.51 0.01 0.01 -0.04 1.67 1.13 4fuaA1 ARG 3 HD2 -0.21 -0.01 -0.01 -0.04 3.22 2.95 4fuaA1 ARG 3 HD3 -0.11 0.00 -0.03 -0.04 3.22 3.05 4fuaA1 ASN 4 H -0.00 0.08 -0.31 -0.55 8.53 7.75 4fuaA1 ASN 4 HA -0.02 0.11 0.45 -0.75 4.76 4.55 4fuaA1 ASN 4 HB2 0.00 -0.00 0.04 -0.04 2.88 2.88 4fuaA1 ASN 4 HB3 -0.01 0.04 0.01 -0.04 2.79 2.80 4fuaA1 ASN 4 HD21 -0.02 0.06 -0.04 -0.04 7.03 6.99 4fuaA1 ASN 4 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.65 4fuaA1 LYS 5 H 0.02 0.18 -0.07 -0.55 8.42 7.99 4fuaA1 LYS 5 HA 0.01 0.08 0.53 -0.75 4.32 4.19 4fuaA1 LYS 5 HB2 0.04 0.04 0.15 -0.04 1.87 2.05 4fuaA1 LYS 5 HB3 0.03 0.03 0.09 -0.04 1.79 1.89 4fuaA1 LYS 5 HG2 0.02 -0.11 0.07 -0.04 1.46 1.40 4fuaA1 LYS 5 HG3 0.02 0.07 0.06 -0.04 1.46 1.57 4fuaA1 LYS 5 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 4fuaA1 LYS 5 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 4fuaA1 LYS 5 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 4fuaA1 LYS 5 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 4fuaA1 LEU 6 H 0.02 0.43 -0.25 -0.55 8.37 8.03 4fuaA1 LEU 6 HA 0.04 0.06 0.51 -0.75 4.35 4.20 4fuaA1 LEU 6 HB2 -0.01 0.09 0.05 -0.04 1.64 1.73 4fuaA1 LEU 6 HB3 0.05 -0.01 -0.03 -0.04 1.64 1.60 4fuaA1 LEU 6 HG 0.11 0.08 -0.16 -0.04 1.64 1.63 4fuaA1 LEU 6 HD13 0.26 0.01 -0.12 -0.04 0.93 1.03 4fuaA1 LEU 6 HD23 0.08 0.00 -0.05 -0.04 0.89 0.88 4fuaA1 ALA 7 H -0.02 0.56 0.00 -0.55 8.40 8.40 4fuaA1 ALA 7 HA -0.01 0.02 0.32 -0.75 4.34 3.92 4fuaA1 ALA 7 HB3 -0.03 0.03 0.17 -0.04 1.41 1.55 4fuaA1 ARG 8 H 0.00 0.38 -0.35 -0.55 8.46 7.94 4fuaA1 ARG 8 HA -0.00 0.01 0.36 -0.75 4.34 3.96 4fuaA1 ARG 8 HB2 0.01 0.14 0.10 -0.04 1.90 2.11 4fuaA1 ARG 8 HB3 0.01 -0.01 -0.00 -0.04 1.80 1.75 4fuaA1 ARG 8 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 4fuaA1 ARG 8 HG3 -0.01 0.04 0.11 -0.04 1.67 1.77 4fuaA1 ARG 8 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.14 4fuaA1 ARG 8 HD3 0.00 0.04 -0.02 -0.04 3.22 3.20 4fuaA1 GLN 9 H 0.02 0.37 -0.21 -0.55 8.47 8.11 4fuaA1 GLN 9 HA 0.03 0.03 0.51 -0.75 4.36 4.17 4fuaA1 GLN 9 HB2 0.04 0.15 0.17 -0.04 2.15 2.47 4fuaA1 GLN 9 HB3 0.04 -0.11 0.01 -0.04 2.02 1.92 4fuaA1 GLN 9 HG2 0.03 -0.04 0.05 -0.04 2.40 2.39 4fuaA1 GLN 9 HG3 0.03 0.23 0.13 -0.04 2.39 2.74 4fuaA1 GLN 9 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.95 4fuaA1 GLN 9 HE22 0.04 0.15 -0.06 -0.04 7.69 7.77 4fuaA1 ILE 10 H 0.03 0.59 -0.14 -0.55 8.25 8.18 4fuaA1 ILE 10 HA 0.05 -0.01 0.34 -0.75 4.18 3.81 4fuaA1 ILE 10 HB 0.03 0.16 0.09 -0.04 1.89 2.13 4fuaA1 ILE 10 HG12 0.07 -0.06 -0.13 -0.04 1.49 1.33 4fuaA1 ILE 10 HG13 0.05 0.20 -0.04 -0.04 1.21 1.38 4fuaA1 ILE 10 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.73 4fuaA1 ILE 10 HD13 0.04 -0.01 -0.20 -0.04 0.88 0.68 4fuaA1 ILE 11 H 0.02 0.46 -0.21 -0.55 8.25 7.97 4fuaA1 ILE 11 HA 0.04 0.04 0.35 -0.75 4.18 3.86 4fuaA1 ILE 11 HB 0.02 0.07 0.03 -0.04 1.89 1.96 4fuaA1 ILE 11 HG12 0.02 -0.04 -0.12 -0.04 1.49 1.31 4fuaA1 ILE 11 HG13 0.01 0.33 0.03 -0.04 1.21 1.53 4fuaA1 ILE 11 HG23 0.04 0.01 -0.04 -0.04 0.93 0.91 4fuaA1 ILE 11 HD13 -0.03 0.00 -0.39 -0.04 0.88 0.43 4fuaA1 ASP 12 H 0.03 0.44 -0.21 -0.55 8.40 8.10 4fuaA1 ASP 12 HA 0.02 0.02 0.37 -0.75 4.63 4.30 4fuaA1 ASP 12 HB2 0.02 0.09 0.25 -0.04 2.71 3.03 4fuaA1 ASP 12 HB3 0.02 -0.06 -0.00 -0.04 2.70 2.61 4fuaA1 THR 13 H 0.03 0.68 -0.18 -0.55 8.28 8.26 4fuaA1 THR 13 HA 0.02 -0.02 0.37 -0.75 4.39 4.00 4fuaA1 THR 13 HB 0.04 0.18 0.12 -0.04 4.32 4.62 4fuaA1 THR 13 HG23 0.05 -0.02 -0.05 -0.04 1.22 1.15 4fuaA1 CYS 14 H 0.02 0.47 -0.20 -0.55 8.50 8.24 4fuaA1 CYS 14 HA -0.04 -0.00 0.35 -0.75 4.58 4.14 4fuaA1 CYS 14 HB2 0.05 0.21 0.19 -0.04 2.97 3.38 4fuaA1 CYS 14 HB3 0.01 -0.07 0.01 -0.04 2.97 2.88 4fuaA1 LEU 15 H 0.00 0.52 -0.22 -0.55 8.37 8.13 4fuaA1 LEU 15 HA -0.11 -0.00 0.48 -0.75 4.35 3.96 4fuaA1 LEU 15 HB2 0.03 0.13 0.21 -0.04 1.64 1.97 4fuaA1 LEU 15 HB3 0.03 -0.04 -0.01 -0.04 1.64 1.58 4fuaA1 LEU 15 HG 0.19 -0.06 -0.00 -0.04 1.64 1.72 4fuaA1 LEU 15 HD13 0.21 0.05 -0.09 -0.04 0.93 1.05 4fuaA1 LEU 15 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.85 4fuaA1 GLU 16 H -0.03 0.65 -0.03 -0.55 8.60 8.64 4fuaA1 GLU 16 HA -0.04 0.04 0.45 -0.75 4.29 3.99 4fuaA1 GLU 16 HB2 -0.01 0.12 0.09 -0.04 2.09 2.25 4fuaA1 GLU 16 HB3 -0.02 0.05 0.04 -0.04 1.99 2.02 4fuaA1 GLU 16 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.22 4fuaA1 GLU 16 HG3 -0.05 -0.03 -0.01 -0.04 2.34 2.20 4fuaA1 MET 17 H -0.08 0.56 -0.23 -0.55 8.47 8.17 4fuaA1 MET 17 HA -0.08 0.02 0.42 -0.75 4.52 4.12 4fuaA1 MET 17 HB2 -0.10 0.16 0.03 -0.04 2.15 2.20 4fuaA1 MET 17 HB3 -0.08 -0.10 -0.21 -0.04 2.03 1.59 4fuaA1 MET 17 HG2 -0.03 -0.06 -0.04 -0.04 2.63 2.46 4fuaA1 MET 17 HG3 -0.03 0.24 -0.01 -0.04 2.56 2.72 4fuaA1 MET 17 HE3 -0.03 0.02 -0.11 -0.04 2.10 1.94 4fuaA1 THR 18 H -0.22 0.39 -0.25 -0.55 8.28 7.65 4fuaA1 THR 18 HA -0.17 0.34 0.65 -0.75 4.39 4.46 4fuaA1 THR 18 HB -0.34 0.11 0.16 -0.04 4.32 4.21 4fuaA1 THR 18 HG23 -0.16 -0.02 0.08 -0.04 1.22 1.08 4fuaA1 ARG 19 H -0.10 0.40 -0.22 -0.55 8.46 7.98 4fuaA1 ARG 19 HA -0.03 0.02 0.35 -0.75 4.34 3.92 4fuaA1 ARG 19 HB2 -0.04 0.17 0.19 -0.04 1.90 2.18 4fuaA1 ARG 19 HB3 -0.05 0.10 0.16 -0.04 1.80 1.97 4fuaA1 ARG 19 HG2 -0.02 -0.00 -0.00 -0.04 1.67 1.60 4fuaA1 ARG 19 HG3 -0.01 -0.04 0.06 -0.04 1.67 1.64 4fuaA1 ARG 19 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 4fuaA1 ARG 19 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.13 4fuaA1 LEU 20 H -0.09 0.32 -0.28 -0.55 8.37 7.77 4fuaA1 LEU 20 HA -0.09 0.13 0.65 -0.75 4.35 4.29 4fuaA1 LEU 20 HB2 -0.18 -0.03 0.09 -0.04 1.64 1.48 4fuaA1 LEU 20 HB3 -0.38 -0.05 0.09 -0.04 1.64 1.26 4fuaA1 LEU 20 HG -0.14 0.16 0.02 -0.04 1.64 1.64 4fuaA1 LEU 20 HD13 -0.39 -0.03 -0.06 -0.04 0.93 0.40 4fuaA1 LEU 20 HD23 -0.21 -0.00 -0.02 -0.04 0.89 0.61 4fuaA1 GLY 21 H -0.06 0.34 -0.40 -0.55 8.43 7.77 4fuaA1 GLY 21 HA2 -0.03 0.07 0.31 -0.51 4.01 3.85 4fuaA1 GLY 21 HA3 0.00 0.09 0.57 -0.51 4.01 4.16 4fuaA1 LEU 22 H -0.05 0.53 0.04 -0.55 8.37 8.33 4fuaA1 LEU 22 HA 0.01 0.07 0.67 -0.75 4.35 4.35 4fuaA1 LEU 22 HB2 -0.04 0.02 0.01 -0.04 1.64 1.59 4fuaA1 LEU 22 HB3 0.01 -0.08 0.06 -0.04 1.64 1.58 4fuaA1 LEU 22 HG -0.06 0.02 -0.15 -0.04 1.64 1.40 4fuaA1 LEU 22 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.76 4fuaA1 LEU 22 HD23 0.24 0.02 -0.17 -0.04 0.89 0.93 4fuaA1 ASN 23 H -0.06 0.32 -0.20 -0.55 8.53 8.04 4fuaA1 ASN 23 HA -0.05 -0.01 0.33 -0.75 4.76 4.27 4fuaA1 ASN 23 HB2 -0.07 0.13 -0.41 -0.04 2.88 2.49 4fuaA1 ASN 23 HB3 -0.11 -0.01 -0.36 -0.04 2.79 2.27 4fuaA1 ASN 23 HD21 -0.09 0.52 -0.15 -0.04 7.03 7.26 4fuaA1 ASN 23 HD22 -0.15 -0.04 -0.23 -0.04 7.74 7.28 4fuaA1 GLN 24 H -0.06 0.25 0.11 -0.55 8.47 8.23 4fuaA1 GLN 24 HA -0.06 0.11 0.52 -0.75 4.36 4.18 4fuaA1 GLN 24 HB2 -0.03 0.16 -0.13 -0.04 2.15 2.10 4fuaA1 GLN 24 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.89 4fuaA1 GLN 24 HG2 0.02 0.01 -0.00 -0.04 2.40 2.39 4fuaA1 GLN 24 HG3 0.05 -0.09 0.08 -0.04 2.39 2.38 4fuaA1 GLN 24 HE21 0.03 0.02 0.06 -0.04 6.97 7.04 4fuaA1 GLN 24 HE22 -0.00 0.01 0.06 -0.04 7.69 7.72 4fuaA1 GLY 25 H 0.10 0.18 0.19 -0.55 8.43 8.35 4fuaA1 GLY 25 HA2 0.05 0.07 0.35 -0.51 4.01 3.96 4fuaA1 GLY 25 HA3 0.00 0.13 0.86 -0.51 4.01 4.49 4fuaA1 THR 26 H -0.02 0.16 0.17 -0.55 8.28 8.05 4fuaA1 THR 26 HA 0.03 0.19 0.73 -0.75 4.39 4.58 4fuaA1 THR 26 HB -0.02 -0.02 0.13 -0.04 4.32 4.37 4fuaA1 THR 26 HG23 -0.00 0.00 -0.07 -0.04 1.22 1.11 4fuaA1 ALA 27 H -0.09 0.03 -0.25 -0.55 8.40 7.55 4fuaA1 ALA 27 HA -0.26 0.07 0.47 -0.75 4.34 3.87 4fuaA1 ALA 27 HB3 -0.53 -0.00 0.09 -0.04 1.41 0.92 4fuaA1 GLY 28 H -0.25 0.03 0.04 -0.55 8.43 7.70 4fuaA1 GLY 28 HA2 -0.10 0.05 0.28 -0.51 4.01 3.73 4fuaA1 GLY 28 HA3 -0.08 0.13 0.61 -0.51 4.01 4.16 4fuaA1 ASN 29 H 0.20 0.55 0.34 -0.55 8.53 9.08 4fuaA1 ASN 29 HA 0.09 0.12 0.48 -0.75 4.76 4.69 4fuaA1 ASN 29 HB2 0.03 -0.00 -0.03 -0.04 2.88 2.83 4fuaA1 ASN 29 HB3 0.08 0.10 0.06 -0.04 2.79 2.99 4fuaA1 ASN 29 HD21 0.30 -0.03 -0.20 -0.04 7.03 7.06 4fuaA1 ASN 29 HD22 0.16 0.19 -0.33 -0.04 7.74 7.72 4fuaA1 VAL 30 H 0.07 0.21 0.27 -0.55 8.24 8.24 4fuaA1 VAL 30 HA 0.27 0.31 0.95 -0.75 4.13 4.91 4fuaA1 VAL 30 HB 0.08 -0.04 0.08 -0.04 2.12 2.20 4fuaA1 VAL 30 HG13 0.12 0.04 0.02 -0.04 0.97 1.11 4fuaA1 VAL 30 HG23 0.09 -0.03 -0.15 -0.04 0.95 0.82 4fuaA1 SER 31 H 0.25 0.58 0.39 -0.55 8.46 9.13 4fuaA1 SER 31 HA 0.11 0.24 0.96 -0.75 4.49 5.04 4fuaA1 SER 31 HB2 0.19 0.14 0.03 -0.04 3.95 4.27 4fuaA1 SER 31 HB3 -0.03 -0.13 -0.16 -0.04 3.93 3.56 4fuaA1 VAL 32 H 0.16 0.52 0.41 -0.55 8.24 8.77 4fuaA1 VAL 32 HA 0.23 0.23 1.06 -0.75 4.13 4.89 4fuaA1 VAL 32 HB 0.11 0.17 0.16 -0.04 2.12 2.52 4fuaA1 VAL 32 HG13 0.11 -0.04 -0.04 -0.04 0.97 0.95 4fuaA1 VAL 32 HG23 0.11 -0.03 -0.11 -0.04 0.95 0.89 4fuaA1 ARG 33 H -0.01 0.60 0.30 -0.55 8.46 8.80 4fuaA1 ARG 33 HA -0.38 0.17 0.62 -0.75 4.34 4.00 4fuaA1 ARG 33 HB2 -0.44 0.03 0.20 -0.04 1.90 1.64 4fuaA1 ARG 33 HB3 -0.12 -0.08 0.20 -0.04 1.80 1.76 4fuaA1 ARG 33 HG2 -0.17 0.06 -0.06 -0.04 1.67 1.46 4fuaA1 ARG 33 HG3 -0.51 0.04 0.05 -0.04 1.67 1.21 4fuaA1 ARG 33 HD2 -0.08 -0.11 0.01 -0.04 3.22 2.99 4fuaA1 ARG 33 HD3 -0.09 -0.01 -0.02 -0.04 3.22 3.06 4fuaA1 TYR 34 H 0.05 0.57 0.02 -0.55 8.29 8.37 4fuaA1 TYR 34 HA 0.04 0.10 0.58 -0.75 4.56 4.52 4fuaA1 TYR 34 HB2 0.08 0.02 -0.25 -0.04 3.06 2.88 4fuaA1 TYR 34 HB3 0.17 -0.07 -0.20 -0.04 2.98 2.84 4fuaA1 TYR 34 HD2 0.31 0.02 -0.21 -0.04 7.15 7.23 4fuaA1 TYR 34 HE2 -0.11 -0.03 -0.16 -0.04 6.85 6.51 4fuaA1 GLN 35 H -0.44 0.13 0.02 -0.55 8.47 7.64 4fuaA1 GLN 35 HA -0.18 0.07 0.29 -0.75 4.36 3.79 4fuaA1 GLN 35 HB2 0.21 0.05 -0.31 -0.04 2.15 2.06 4fuaA1 GLN 35 HB3 0.10 -0.35 0.28 -0.04 2.02 2.01 4fuaA1 GLN 35 HG2 -0.17 0.05 0.07 -0.04 2.40 2.31 4fuaA1 GLN 35 HG3 -0.62 0.01 0.02 -0.04 2.39 1.76 4fuaA1 GLN 35 HE21 -0.20 0.02 0.00 -0.04 6.97 6.75 4fuaA1 GLN 35 HE22 0.04 -0.06 0.05 -0.04 7.69 7.67 4fuaA1 ASP 36 H 0.11 0.02 0.20 -0.55 8.40 8.19 4fuaA1 ASP 36 HA 0.02 0.15 0.44 -0.75 4.63 4.48 4fuaA1 ASP 36 HB2 0.04 0.01 0.16 -0.04 2.71 2.88 4fuaA1 ASP 36 HB3 0.05 0.02 0.15 -0.04 2.70 2.88 4fuaA1 GLY 37 H 0.11 0.06 -0.12 -0.55 8.43 7.93 4fuaA1 GLY 37 HA2 -0.04 0.17 0.75 -0.51 4.01 4.38 4fuaA1 GLY 37 HA3 -0.24 0.21 0.47 -0.51 4.01 3.95 4fuaA1 MET 38 H -0.29 0.45 0.38 -0.55 8.47 8.46 4fuaA1 MET 38 HA 0.08 -0.06 0.76 -0.75 4.52 4.55 4fuaA1 MET 38 HB2 0.17 0.12 0.02 -0.04 2.15 2.42 4fuaA1 MET 38 HB3 0.06 0.13 -0.29 -0.04 2.03 1.89 4fuaA1 MET 38 HG2 0.02 -0.03 -0.13 -0.04 2.63 2.45 4fuaA1 MET 38 HG3 0.04 -0.05 -0.40 -0.04 2.56 2.11 4fuaA1 MET 38 HE3 0.30 0.01 -0.12 -0.04 2.10 2.25 4fuaA1 LEU 39 H 0.11 0.58 0.31 -0.55 8.37 8.82 4fuaA1 LEU 39 HA 0.02 0.35 0.93 -0.75 4.35 4.90 4fuaA1 LEU 39 HB2 0.03 -0.07 0.12 -0.04 1.64 1.68 4fuaA1 LEU 39 HB3 -0.02 0.01 -0.02 -0.04 1.64 1.57 4fuaA1 LEU 39 HG -0.14 -0.03 -0.17 -0.04 1.64 1.26 4fuaA1 LEU 39 HD13 -0.27 -0.02 -0.06 -0.04 0.93 0.54 4fuaA1 LEU 39 HD23 -0.21 0.02 -0.12 -0.04 0.89 0.54 4fuaA1 ILE 40 H -0.00 0.64 0.34 -0.55 8.25 8.67 4fuaA1 ILE 40 HA 0.01 0.24 1.12 -0.75 4.18 4.80 4fuaA1 ILE 40 HB -0.02 -0.02 -0.22 -0.04 1.89 1.59 4fuaA1 ILE 40 HG12 -0.12 0.13 0.00 -0.04 1.49 1.46 4fuaA1 ILE 40 HG13 -0.21 0.09 -0.09 -0.04 1.21 0.95 4fuaA1 ILE 40 HG23 -0.04 0.04 -0.07 -0.04 0.93 0.82 4fuaA1 ILE 40 HD13 -0.44 -0.03 -0.17 -0.04 0.88 0.20 4fuaA1 THR 41 H -0.01 0.44 0.34 -0.55 8.28 8.50 4fuaA1 THR 41 HA 0.02 0.06 0.42 -0.75 4.39 4.14 4fuaA1 THR 41 HB 0.04 0.19 0.13 -0.04 4.32 4.64 4fuaA1 THR 41 HG23 0.05 0.04 0.07 -0.04 1.22 1.33 4fuaA1 PRO 42 HA -0.03 0.07 0.83 -0.51 4.44 4.79 4fuaA1 PRO 42 HB2 -0.04 0.07 0.01 -0.04 2.28 2.28 4fuaA1 PRO 42 HB3 -0.02 0.16 0.10 -0.04 2.02 2.22 4fuaA1 PRO 42 HG2 0.03 -0.03 0.00 -0.04 2.03 1.99 4fuaA1 PRO 42 HG3 0.06 0.02 -0.01 -0.04 2.03 2.06 4fuaA1 PRO 42 HD2 0.05 0.01 0.16 -0.04 3.68 3.87 4fuaA1 PRO 42 HD3 0.04 0.20 -0.05 -0.04 3.65 3.80 4fuaA1 THR 43 H -0.03 0.46 -0.13 -0.55 8.28 8.03 4fuaA1 THR 43 HA 0.01 -0.06 0.40 -0.75 4.39 3.98 4fuaA1 THR 43 HB 0.03 -0.04 0.09 -0.04 4.32 4.36 4fuaA1 THR 43 HG23 -0.01 0.05 -0.02 -0.04 1.22 1.19 4fuaA1 GLY 44 H 0.00 0.14 0.19 -0.55 8.43 8.22 4fuaA1 GLY 44 HA2 -0.01 0.02 0.33 -0.51 4.01 3.84 4fuaA1 GLY 44 HA3 -0.01 0.02 0.32 -0.51 4.01 3.83 4fuaA1 ILE 45 H 0.01 0.30 -0.19 -0.55 8.25 7.82 4fuaA1 ILE 45 HA -0.01 0.22 0.97 -0.75 4.18 4.61 4fuaA1 ILE 45 HB 0.03 -0.00 -0.02 -0.04 1.89 1.86 4fuaA1 ILE 45 HG12 -0.05 0.01 -0.06 -0.04 1.49 1.35 4fuaA1 ILE 45 HG13 -0.04 0.10 -0.40 -0.04 1.21 0.83 4fuaA1 ILE 45 HG23 0.07 0.01 -0.22 -0.04 0.93 0.74 4fuaA1 ILE 45 HD13 -0.16 -0.01 -0.06 -0.04 0.88 0.61 4fuaA1 PRO 46 HA 0.03 0.07 0.43 -0.51 4.44 4.45 4fuaA1 PRO 46 HB2 -0.10 -0.07 0.08 -0.04 2.28 2.15 4fuaA1 PRO 46 HB3 -0.18 0.02 0.09 -0.04 2.02 1.90 4fuaA1 PRO 46 HG2 -0.05 0.06 0.07 -0.04 2.03 2.06 4fuaA1 PRO 46 HG3 -0.03 0.05 0.04 -0.04 2.03 2.04 4fuaA1 PRO 46 HD2 -0.02 0.10 0.19 -0.04 3.68 3.91 4fuaA1 PRO 46 HD3 -0.01 0.34 0.11 -0.04 3.65 4.05 4fuaA1 TYR 47 H 0.26 0.22 0.19 -0.55 8.29 8.40 4fuaA1 TYR 47 HA 0.01 0.11 0.42 -0.75 4.56 4.35 4fuaA1 TYR 47 HB2 0.00 0.02 -0.01 -0.04 3.06 3.03 4fuaA1 TYR 47 HB3 0.00 0.07 0.09 -0.04 2.98 3.10 4fuaA1 TYR 47 HD2 -0.01 0.05 -0.01 -0.04 7.15 7.14 4fuaA1 TYR 47 HE2 -0.01 -0.01 0.05 -0.04 6.85 6.84 4fuaA1 GLU 48 H -0.59 0.00 -0.40 -0.55 8.60 7.07 4fuaA1 GLU 48 HA -0.12 0.12 0.39 -0.75 4.29 3.94 4fuaA1 GLU 48 HB2 -0.25 0.01 -0.07 -0.04 2.09 1.74 4fuaA1 GLU 48 HB3 -0.17 0.04 0.04 -0.04 1.99 1.86 4fuaA1 GLU 48 HG2 -0.34 0.05 0.01 -0.04 2.34 2.01 4fuaA1 GLU 48 HG3 -1.22 -0.06 -0.01 -0.04 2.34 1.01 4fuaA1 LYS 49 H -0.08 0.37 -0.30 -0.55 8.42 7.86 4fuaA1 LYS 49 HA -0.01 0.18 0.80 -0.75 4.32 4.53 4fuaA1 LYS 49 HB2 0.01 0.06 0.01 -0.04 1.87 1.92 4fuaA1 LYS 49 HB3 0.04 -0.02 0.12 -0.04 1.79 1.89 4fuaA1 LYS 49 HG2 -0.04 0.05 -0.13 -0.04 1.46 1.30 4fuaA1 LYS 49 HG3 -0.07 -0.12 -0.10 -0.04 1.46 1.12 4fuaA1 LYS 49 HD2 -0.03 0.01 0.02 -0.04 1.69 1.66 4fuaA1 LYS 49 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 4fuaA1 LYS 49 HE2 -0.05 -0.04 -0.02 -0.04 2.99 2.84 4fuaA1 LYS 49 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92 4fuaA1 LEU 50 H 0.01 0.21 -0.39 -0.55 8.37 7.66 4fuaA1 LEU 50 HA 0.12 0.04 0.48 -0.75 4.35 4.24 4fuaA1 LEU 50 HB2 0.05 0.19 0.11 -0.04 1.64 1.94 4fuaA1 LEU 50 HB3 0.02 -0.09 -0.08 -0.04 1.64 1.45 4fuaA1 LEU 50 HG 0.09 0.22 -0.23 -0.04 1.64 1.67 4fuaA1 LEU 50 HD13 0.09 -0.03 -0.01 -0.04 0.93 0.94 4fuaA1 LEU 50 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.95 4fuaA1 THR 51 H -0.46 0.21 0.23 -0.55 8.28 7.71 4fuaA1 THR 51 HA -0.14 0.20 0.68 -0.75 4.39 4.37 4fuaA1 THR 51 HB -0.22 0.19 -0.05 -0.04 4.32 4.20 4fuaA1 THR 51 HG23 -0.84 0.01 -0.03 -0.04 1.22 0.32 4fuaA1 GLU 52 H -0.08 0.22 0.12 -0.55 8.60 8.31 4fuaA1 GLU 52 HA -0.04 0.05 0.31 -0.75 4.29 3.86 4fuaA1 GLU 52 HB2 -0.04 0.01 0.07 -0.04 2.09 2.09 4fuaA1 GLU 52 HB3 -0.03 0.02 0.05 -0.04 1.99 2.00 4fuaA1 GLU 52 HG2 -0.02 0.09 0.09 -0.04 2.34 2.45 4fuaA1 GLU 52 HG3 -0.03 -0.02 -0.07 -0.04 2.34 2.18 4fuaA1 SER 53 H -0.10 0.01 -0.46 -0.55 8.46 7.37 4fuaA1 SER 53 HA 0.01 0.11 0.46 -0.75 4.49 4.32 4fuaA1 SER 53 HB2 0.09 0.04 -0.08 -0.04 3.95 3.96 4fuaA1 SER 53 HB3 0.05 0.05 0.06 -0.04 3.93 4.05 4fuaA1 HIS 54 H -0.02 0.49 -0.12 -0.55 8.41 8.21 4fuaA1 HIS 54 HA -0.01 0.14 0.64 -0.75 4.63 4.64 4fuaA1 HIS 54 HB2 -0.01 -0.02 0.13 -0.04 3.26 3.32 4fuaA1 HIS 54 HB3 -0.01 0.01 0.07 -0.04 3.20 3.23 4fuaA1 HIS 54 HD2 -0.01 -0.02 -0.32 -0.04 6.97 6.57 4fuaA1 HIS 54 HE1 -0.01 0.20 0.06 -0.04 7.75 7.95 4fuaA1 ILE 55 H 0.04 0.10 -0.20 -0.55 8.25 7.63 4fuaA1 ILE 55 HA 0.03 0.04 0.37 -0.75 4.18 3.86 4fuaA1 ILE 55 HB -0.01 0.17 0.12 -0.04 1.89 2.13 4fuaA1 ILE 55 HG12 0.00 -0.08 0.02 -0.04 1.49 1.39 4fuaA1 ILE 55 HG13 0.02 -0.01 -0.13 -0.04 1.21 1.04 4fuaA1 ILE 55 HG23 -0.01 -0.03 -0.21 -0.04 0.93 0.63 4fuaA1 ILE 55 HD13 0.02 0.02 -0.13 -0.04 0.88 0.76 4fuaA1 VAL 56 H -0.00 0.50 0.27 -0.55 8.24 8.47 4fuaA1 VAL 56 HA 0.03 0.18 0.84 -0.75 4.13 4.42 4fuaA1 VAL 56 HB -0.06 -0.03 0.03 -0.04 2.12 2.02 4fuaA1 VAL 56 HG13 -0.07 0.00 -0.17 -0.04 0.97 0.70 4fuaA1 VAL 56 HG23 -0.05 0.03 -0.24 -0.04 0.95 0.65 4fuaA1 PHE 57 H 0.14 0.17 0.22 -0.55 8.34 8.32 4fuaA1 PHE 57 HA -0.03 0.35 1.11 -0.75 4.62 5.29 4fuaA1 PHE 57 HB2 -0.08 -0.01 0.02 -0.04 3.15 3.04 4fuaA1 PHE 57 HB3 -0.02 -0.05 0.16 -0.04 3.06 3.11 4fuaA1 PHE 57 HD2 0.08 -0.02 -0.16 -0.04 7.28 7.14 4fuaA1 PHE 57 HE2 0.17 -0.01 -0.15 -0.04 7.38 7.35 4fuaA1 PHE 57 HZ 0.06 -0.14 -0.00 -0.04 7.32 7.20 4fuaA1 ILE 58 H -0.55 0.59 0.32 -0.55 8.25 8.07 4fuaA1 ILE 58 HA -0.30 0.30 0.72 -0.75 4.18 4.15 4fuaA1 ILE 58 HB -0.21 -0.01 0.03 -0.04 1.89 1.66 4fuaA1 ILE 58 HG12 -0.38 0.04 -0.21 -0.04 1.49 0.89 4fuaA1 ILE 58 HG13 -0.21 -0.06 -0.48 -0.04 1.21 0.42 4fuaA1 ILE 58 HG23 -0.33 0.04 -0.31 -0.04 0.93 0.29 4fuaA1 ILE 58 HD13 -0.35 -0.01 -0.12 -0.04 0.88 0.36 4fuaA1 ASP 59 H -0.24 0.48 0.14 -0.55 8.40 8.23 4fuaA1 ASP 59 HA -0.36 0.16 0.79 -0.75 4.63 4.47 4fuaA1 ASP 59 HB2 0.11 -0.06 0.19 -0.04 2.71 2.90 4fuaA1 ASP 59 HB3 0.23 0.12 0.09 -0.04 2.70 3.10 4fuaA1 GLY 60 H 0.02 0.12 0.07 -0.55 8.43 8.09 4fuaA1 GLY 60 HA2 0.03 0.24 0.21 -0.51 4.01 3.98 4fuaA1 GLY 60 HA3 0.03 0.07 0.29 -0.51 4.01 3.89 4fuaA1 ASN 61 H 0.00 -0.08 -0.41 -0.55 8.53 7.49 4fuaA1 ASN 61 HA 0.05 0.26 0.74 -0.75 4.76 5.06 4fuaA1 ASN 61 HB2 -0.00 -0.08 -0.06 -0.04 2.88 2.70 4fuaA1 ASN 61 HB3 0.02 0.07 0.08 -0.04 2.79 2.91 4fuaA1 ASN 61 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 4fuaA1 ASN 61 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 4fuaA1 GLY 62 H -0.04 0.43 -0.25 -0.55 8.43 8.02 4fuaA1 GLY 62 HA2 -0.21 0.06 0.18 -0.51 4.01 3.53 4fuaA1 GLY 62 HA3 0.01 0.19 0.68 -0.51 4.01 4.38 4fuaA1 LYS 63 H -0.11 -0.11 -0.13 -0.55 8.42 7.52 4fuaA1 LYS 63 HA -0.22 0.19 0.68 -0.75 4.32 4.22 4fuaA1 LYS 63 HB2 -0.05 -0.17 0.11 -0.04 1.87 1.72 4fuaA1 LYS 63 HB3 -0.08 0.09 -0.05 -0.04 1.79 1.72 4fuaA1 LYS 63 HG2 -0.04 -0.01 -0.03 -0.04 1.46 1.34 4fuaA1 LYS 63 HG3 -0.10 0.08 -0.02 -0.04 1.46 1.38 4fuaA1 LYS 63 HD2 -0.08 0.11 -0.39 -0.04 1.69 1.29 4fuaA1 LYS 63 HD3 -0.04 -0.19 -0.28 -0.04 1.68 1.13 4fuaA1 LYS 63 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.87 4fuaA1 LYS 63 HE3 -0.01 0.09 -0.09 -0.04 2.99 2.94 4fuaA1 HIS 64 H -0.39 0.22 0.22 -0.55 8.41 7.91 4fuaA1 HIS 64 HA -0.16 0.33 0.97 -0.75 4.63 5.02 4fuaA1 HIS 64 HB2 -0.17 0.03 0.05 -0.04 3.26 3.13 4fuaA1 HIS 64 HB3 -0.39 -0.06 0.03 -0.04 3.20 2.74 4fuaA1 HIS 64 HD2 -0.32 0.00 0.09 -0.04 6.97 6.70 4fuaA1 HIS 64 HE1 -0.05 -0.17 0.01 -0.04 7.75 7.49 4fuaA1 GLU 65 H 0.13 0.33 0.29 -0.55 8.60 8.80 4fuaA1 GLU 65 HA 0.04 -0.05 0.51 -0.75 4.29 4.04 4fuaA1 GLU 65 HB2 0.06 0.07 0.08 -0.04 2.09 2.26 4fuaA1 GLU 65 HB3 0.11 -0.04 0.17 -0.04 1.99 2.19 4fuaA1 GLU 65 HG2 0.14 0.02 0.33 -0.04 2.34 2.78 4fuaA1 GLU 65 HG3 0.08 0.09 0.09 -0.04 2.34 2.56 4fuaA1 GLU 66 H 0.01 0.02 0.19 -0.55 8.60 8.27 4fuaA1 GLU 66 HA 0.03 0.08 0.41 -0.75 4.29 4.05 4fuaA1 GLU 66 HB2 0.00 -0.02 0.11 -0.04 2.09 2.15 4fuaA1 GLU 66 HB3 0.01 0.00 0.07 -0.04 1.99 2.03 4fuaA1 GLU 66 HG2 -0.04 0.04 0.10 -0.04 2.34 2.39 4fuaA1 GLU 66 HG3 -0.03 -0.02 0.12 -0.04 2.34 2.37 4fuaA1 GLY 67 H 0.05 0.10 0.16 -0.55 8.43 8.20 4fuaA1 GLY 67 HA2 0.02 -0.02 0.33 -0.51 4.01 3.84 4fuaA1 GLY 67 HA3 0.02 0.04 0.34 -0.51 4.01 3.90 4fuaA1 LYS 68 H 0.09 0.27 -0.38 -0.55 8.42 7.85 4fuaA1 LYS 68 HA -0.05 0.13 0.86 -0.75 4.32 4.50 4fuaA1 LYS 68 HB2 0.03 0.15 -0.04 -0.04 1.87 1.98 4fuaA1 LYS 68 HB3 -0.05 -0.05 -0.16 -0.04 1.79 1.49 4fuaA1 LYS 68 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 4fuaA1 LYS 68 HG3 0.01 0.01 -0.25 -0.04 1.46 1.19 4fuaA1 LYS 68 HD2 0.03 -0.13 -0.03 -0.04 1.69 1.52 4fuaA1 LYS 68 HD3 0.01 0.06 -0.17 -0.04 1.68 1.54 4fuaA1 LYS 68 HE2 0.04 0.31 0.08 -0.04 2.99 3.38 4fuaA1 LYS 68 HE3 0.02 -0.11 -0.01 -0.04 2.99 2.85 4fuaA1 LEU 69 H -0.11 0.20 0.09 -0.55 8.37 8.01 4fuaA1 LEU 69 HA -0.40 0.21 0.91 -0.75 4.35 4.31 4fuaA1 LEU 69 HB2 -0.08 -0.00 0.18 -0.04 1.64 1.69 4fuaA1 LEU 69 HB3 -0.09 0.04 0.05 -0.04 1.64 1.60 4fuaA1 LEU 69 HG -0.06 -0.04 -0.17 -0.04 1.64 1.33 4fuaA1 LEU 69 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.85 4fuaA1 LEU 69 HD23 -0.06 0.03 -0.09 -0.04 0.89 0.72 4fuaA1 PRO 70 HA -0.11 0.17 0.52 -0.51 4.44 4.51 4fuaA1 PRO 70 HB2 -0.16 0.01 0.01 -0.04 2.28 2.09 4fuaA1 PRO 70 HB3 -0.24 0.02 -0.01 -0.04 2.02 1.75 4fuaA1 PRO 70 HG2 -0.34 0.02 -0.04 -0.04 2.03 1.63 4fuaA1 PRO 70 HG3 -0.60 0.03 0.01 -0.04 2.03 1.43 4fuaA1 PRO 70 HD2 -0.67 0.07 0.24 -0.04 3.68 3.28 4fuaA1 PRO 70 HD3 -0.92 0.26 0.08 -0.04 3.65 3.02 4fuaA1 SER 71 H -0.02 0.36 0.15 -0.55 8.46 8.41 4fuaA1 SER 71 HA 0.03 0.01 0.35 -0.75 4.49 4.13 4fuaA1 SER 71 HB2 -0.01 0.19 -0.06 -0.04 3.95 4.03 4fuaA1 SER 71 HB3 -0.05 -0.01 0.02 -0.04 3.93 3.85 4fuaA1 SER 72 H 0.08 0.16 0.16 -0.55 8.46 8.31 4fuaA1 SER 72 HA 0.18 0.17 0.35 -0.75 4.49 4.44 4fuaA1 SER 72 HB2 0.23 0.06 0.07 -0.04 3.95 4.27 4fuaA1 SER 72 HB3 0.16 0.07 0.12 -0.04 3.93 4.23 4fuaA1 GLU 73 H -0.04 0.05 -0.56 -0.55 8.60 7.51 4fuaA1 GLU 73 HA -0.42 0.11 0.54 -0.75 4.29 3.77 4fuaA1 GLU 73 HB2 -0.38 0.05 -0.13 -0.04 2.09 1.60 4fuaA1 GLU 73 HB3 -2.00 0.00 0.01 -0.04 1.99 -0.03 4fuaA1 GLU 73 HG2 -0.02 -0.05 -0.12 -0.04 2.34 2.11 4fuaA1 GLU 73 HG3 -0.08 0.07 -0.11 -0.04 2.34 2.18 4fuaA1 TRP 74 H 0.13 0.73 -0.44 -0.55 7.97 7.84 4fuaA1 TRP 74 HA -0.14 -0.02 0.07 -0.75 4.62 3.78 4fuaA1 TRP 74 HB2 -0.06 -0.02 -0.02 -0.04 3.23 3.09 4fuaA1 TRP 74 HB3 -0.10 0.09 0.01 -0.04 3.23 3.19 4fuaA1 TRP 74 HD1 -0.06 0.27 -0.11 -0.04 7.22 7.28 4fuaA1 TRP 74 HE1 -0.00 0.02 -0.04 -0.04 10.20 10.14 4fuaA1 TRP 74 HE3 0.01 -0.06 -0.30 -0.04 7.59 7.20 4fuaA1 TRP 74 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.41 4fuaA1 TRP 74 HZ3 0.01 0.02 -0.12 -0.04 7.13 7.00 4fuaA1 TRP 74 HH2 0.01 0.05 -0.02 -0.04 7.19 7.19 4fuaA1 ARG 75 H -1.03 0.18 -0.53 -0.55 8.46 6.53 4fuaA1 ARG 75 HA -0.74 0.11 0.29 -0.75 4.34 3.23 4fuaA1 ARG 75 HB2 -0.45 0.02 -0.13 -0.04 1.90 1.30 4fuaA1 ARG 75 HB3 -0.66 0.02 -0.01 -0.04 1.80 1.12 4fuaA1 ARG 75 HG2 -2.62 -0.01 -0.08 -0.04 1.67 -1.08 4fuaA1 ARG 75 HG3 -0.94 0.07 -0.11 -0.04 1.67 0.65 4fuaA1 ARG 75 HD2 -0.43 0.12 -0.09 -0.04 3.22 2.78 4fuaA1 ARG 75 HD3 -0.39 -0.09 -0.33 -0.04 3.22 2.38 4fuaA1 PHE 76 H -0.28 0.38 -0.16 -0.55 8.34 7.73 4fuaA1 PHE 76 HA -0.13 0.10 0.62 -0.75 4.62 4.45 4fuaA1 PHE 76 HB2 -0.15 0.05 0.03 -0.04 3.15 3.04 4fuaA1 PHE 76 HB3 -0.15 -0.06 -0.10 -0.04 3.06 2.72 4fuaA1 PHE 76 HD2 -0.24 0.02 -0.62 -0.04 7.28 6.41 4fuaA1 PHE 76 HE2 -0.48 -0.01 -0.18 -0.04 7.38 6.67 4fuaA1 PHE 76 HZ -1.08 -0.03 -0.13 -0.04 7.32 6.04 4fuaA1 HIS 77 H 0.21 0.31 -0.48 -0.55 8.41 7.91 4fuaA1 HIS 77 HA 0.04 0.11 0.48 -0.75 4.63 4.50 4fuaA1 HIS 77 HB2 0.13 0.14 -0.02 -0.04 3.26 3.47 4fuaA1 HIS 77 HB3 0.10 0.02 -0.15 -0.04 3.20 3.12 4fuaA1 HIS 77 HD2 -0.32 0.16 -0.40 -0.04 6.97 6.36 4fuaA1 HIS 77 HE1 0.16 0.08 -0.46 -0.04 7.75 7.48 4fuaA1 MET 78 H 0.18 0.32 -0.21 -0.55 8.47 8.21 4fuaA1 MET 78 HA 0.29 0.07 0.20 -0.75 4.52 4.32 4fuaA1 MET 78 HB2 0.19 0.07 0.14 -0.04 2.15 2.51 4fuaA1 MET 78 HB3 0.05 0.11 0.16 -0.04 2.03 2.32 4fuaA1 MET 78 HG2 0.17 -0.02 -0.07 -0.04 2.63 2.67 4fuaA1 MET 78 HG3 0.17 0.02 -0.11 -0.04 2.56 2.59 4fuaA1 MET 78 HE3 0.20 -0.00 -0.13 -0.04 2.10 2.12 4fuaA1 ALA 79 H 0.04 0.48 -0.03 -0.55 8.40 8.34 4fuaA1 ALA 79 HA 0.03 0.05 0.30 -0.75 4.34 3.95 4fuaA1 ALA 79 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.38 4fuaA1 ALA 80 H -0.05 0.16 -0.91 -0.55 8.40 7.05 4fuaA1 ALA 80 HA -0.09 0.06 0.35 -0.75 4.34 3.91 4fuaA1 ALA 80 HB3 -0.27 0.07 -0.02 -0.04 1.41 1.15 4fuaA1 TYR 81 H -0.07 0.47 -0.15 -0.55 8.29 7.99 4fuaA1 TYR 81 HA 0.05 0.19 0.41 -0.75 4.56 4.46 4fuaA1 TYR 81 HB2 0.07 0.08 0.01 -0.04 3.06 3.18 4fuaA1 TYR 81 HB3 0.06 0.01 -0.03 -0.04 2.98 2.97 4fuaA1 TYR 81 HD2 0.09 0.12 -0.18 -0.04 7.15 7.14 4fuaA1 TYR 81 HE2 0.13 -0.14 -0.50 -0.04 6.85 6.29 4fuaA1 GLN 82 H 0.11 0.23 -0.46 -0.55 8.47 7.81 4fuaA1 GLN 82 HA 0.08 0.09 0.55 -0.75 4.36 4.33 4fuaA1 GLN 82 HB2 0.05 0.04 0.02 -0.04 2.15 2.22 4fuaA1 GLN 82 HB3 0.04 -0.05 -0.04 -0.04 2.02 1.94 4fuaA1 GLN 82 HG2 0.07 -0.03 -0.05 -0.04 2.40 2.34 4fuaA1 GLN 82 HG3 0.12 0.10 -0.11 -0.04 2.39 2.46 4fuaA1 GLN 82 HE21 0.08 -0.07 -0.14 -0.04 6.97 6.79 4fuaA1 GLN 82 HE22 0.11 0.04 -0.13 -0.04 7.69 7.67 4fuaA1 SER 83 H 0.03 0.34 -0.21 -0.55 8.46 8.07 4fuaA1 SER 83 HA 0.01 0.01 0.51 -0.75 4.49 4.27 4fuaA1 SER 83 HB2 -0.01 0.19 0.18 -0.04 3.95 4.26 4fuaA1 SER 83 HB3 -0.01 0.05 -0.16 -0.04 3.93 3.76 4fuaA1 ARG 84 H 0.05 0.40 -0.29 -0.55 8.46 8.07 4fuaA1 ARG 84 HA 0.04 0.19 0.83 -0.75 4.34 4.64 4fuaA1 ARG 84 HB2 0.03 0.04 0.15 -0.04 1.90 2.08 4fuaA1 ARG 84 HB3 0.04 -0.17 0.03 -0.04 1.80 1.67 4fuaA1 ARG 84 HG2 0.01 0.24 -0.19 -0.04 1.67 1.68 4fuaA1 ARG 84 HG3 -0.01 -0.09 -0.21 -0.04 1.67 1.32 4fuaA1 ARG 84 HD2 -0.01 0.40 0.06 -0.04 3.22 3.64 4fuaA1 ARG 84 HD3 0.00 -0.16 0.01 -0.04 3.22 3.03 4fuaA1 PRO 85 HA 0.08 0.24 0.45 -0.51 4.44 4.70 4fuaA1 PRO 85 HB2 0.04 -0.05 0.02 -0.04 2.28 2.25 4fuaA1 PRO 85 HB3 0.05 0.07 0.07 -0.04 2.02 2.16 4fuaA1 PRO 85 HG2 0.04 -0.04 -0.02 -0.04 2.03 1.97 4fuaA1 PRO 85 HG3 0.03 0.03 0.01 -0.04 2.03 2.06 4fuaA1 PRO 85 HD2 0.04 0.14 0.14 -0.04 3.68 3.96 4fuaA1 PRO 85 HD3 0.04 0.29 -0.29 -0.04 3.65 3.65 4fuaA1 ASP 86 H 0.06 0.11 -0.44 -0.55 8.40 7.58 4fuaA1 ASP 86 HA 0.05 0.09 0.54 -0.75 4.63 4.55 4fuaA1 ASP 86 HB2 0.05 -0.06 0.04 -0.04 2.71 2.70 4fuaA1 ASP 86 HB3 0.04 0.00 0.02 -0.04 2.70 2.72 4fuaA1 ALA 87 H 0.11 0.47 -0.39 -0.55 8.40 8.04 4fuaA1 ALA 87 HA 0.11 -0.02 0.55 -0.75 4.34 4.23 4fuaA1 ALA 87 HB3 0.12 0.05 -0.06 -0.04 1.41 1.48 4fuaA1 ASN 88 H 0.14 0.34 0.30 -0.55 8.53 8.76 4fuaA1 ASN 88 HA 0.10 0.25 0.96 -0.75 4.76 5.31 4fuaA1 ASN 88 HB2 0.08 0.24 0.07 -0.04 2.88 3.23 4fuaA1 ASN 88 HB3 0.06 -0.12 0.20 -0.04 2.79 2.89 4fuaA1 ASN 88 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.00 4fuaA1 ASN 88 HD22 0.05 0.20 0.18 -0.04 7.74 8.12 4fuaA1 ALA 89 H 0.21 0.45 0.16 -0.55 8.40 8.68 4fuaA1 ALA 89 HA 0.30 0.23 0.86 -0.75 4.34 4.98 4fuaA1 ALA 89 HB3 0.14 -0.03 -0.21 -0.04 1.41 1.28 4fuaA1 VAL 90 H 0.24 0.51 0.26 -0.55 8.24 8.69 4fuaA1 VAL 90 HA 0.01 0.27 1.01 -0.75 4.13 4.67 4fuaA1 VAL 90 HB 0.11 -0.11 0.00 -0.04 2.12 2.07 4fuaA1 VAL 90 HG13 -0.26 0.01 -0.19 -0.04 0.97 0.49 4fuaA1 VAL 90 HG23 -0.43 0.03 -0.26 -0.04 0.95 0.25 4fuaA1 VAL 91 H 0.03 0.77 0.36 -0.55 8.24 8.85 4fuaA1 VAL 91 HA 0.15 0.13 1.00 -0.75 4.13 4.66 4fuaA1 VAL 91 HB 0.06 0.14 0.10 -0.04 2.12 2.38 4fuaA1 VAL 91 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 4fuaA1 VAL 91 HG23 0.09 -0.03 -0.18 -0.04 0.95 0.79 4fuaA1 HIS 92 H 0.22 0.57 0.37 -0.55 8.41 9.02 4fuaA1 HIS 92 HA 0.04 0.34 1.05 -0.75 4.63 5.30 4fuaA1 HIS 92 HB2 0.20 0.03 0.01 -0.04 3.26 3.46 4fuaA1 HIS 92 HB3 0.29 -0.06 0.15 -0.04 3.20 3.54 4fuaA1 HIS 92 HD2 0.28 -0.10 -0.17 -0.04 6.97 6.93 4fuaA1 HIS 92 HE1 -0.08 -0.04 -0.18 -0.04 7.75 7.41 4fuaA1 ASN 93 H -0.21 0.61 0.38 -0.55 8.53 8.77 4fuaA1 ASN 93 HA -0.28 0.06 0.75 -0.75 4.76 4.54 4fuaA1 ASN 93 HB2 -0.07 0.08 0.15 -0.04 2.88 3.00 4fuaA1 ASN 93 HB3 -0.07 0.05 -0.23 -0.04 2.79 2.50 4fuaA1 ASN 93 HD21 -0.01 -0.01 -0.09 -0.04 7.03 6.88 4fuaA1 ASN 93 HD22 -0.02 -0.01 -0.17 -0.04 7.74 7.50 4fuaA1 HIS 94 H -0.03 0.16 0.07 -0.55 8.41 8.07 4fuaA1 HIS 94 HA -0.00 0.19 1.00 -0.75 4.63 5.06 4fuaA1 HIS 94 HB2 -0.02 -0.06 0.19 -0.04 3.26 3.33 4fuaA1 HIS 94 HB3 0.01 0.09 0.22 -0.04 3.20 3.48 4fuaA1 HIS 94 HD2 -0.15 -0.04 -0.64 -0.04 6.97 6.10 4fuaA1 HIS 94 HE1 -0.10 -0.00 -0.00 -0.04 7.75 7.61 4fuaA1 ALA 95 H 0.02 0.12 -0.33 -0.55 8.40 7.66 4fuaA1 ALA 95 HA -0.01 0.08 0.30 -0.75 4.34 3.95 4fuaA1 ALA 95 HB3 0.01 0.05 0.10 -0.04 1.41 1.52 4fuaA1 VAL 96 H -0.07 0.22 0.17 -0.55 8.24 8.01 4fuaA1 VAL 96 HA -0.08 0.12 0.33 -0.75 4.13 3.75 4fuaA1 VAL 96 HB -0.48 -0.03 0.10 -0.04 2.12 1.67 4fuaA1 VAL 96 HG13 -0.22 0.01 -0.09 -0.04 0.97 0.63 4fuaA1 VAL 96 HG23 -0.10 0.03 0.10 -0.04 0.95 0.93 4fuaA1 HIS 97 H -0.23 0.14 -0.07 -0.55 8.41 7.71 4fuaA1 HIS 97 HA -0.01 0.13 0.61 -0.75 4.63 4.61 4fuaA1 HIS 97 HB2 -0.02 0.04 0.07 -0.04 3.26 3.31 4fuaA1 HIS 97 HB3 -0.01 0.04 -0.27 -0.04 3.20 2.92 4fuaA1 HIS 97 HD2 -0.01 0.03 -0.02 -0.04 6.97 6.92 4fuaA1 HIS 97 HE1 -0.01 0.04 0.01 -0.04 7.75 7.75 4fuaA1 CYS 98 H 0.05 0.10 -0.19 -0.55 8.50 7.91 4fuaA1 CYS 98 HA 0.03 0.08 0.32 -0.75 4.58 4.26 4fuaA1 CYS 98 HB2 0.01 0.06 -0.01 -0.04 2.97 2.99 4fuaA1 CYS 98 HB3 0.00 0.04 -0.16 -0.04 2.97 2.81 4fuaA1 THR 99 H 0.00 0.53 -0.32 -0.55 8.28 7.94 4fuaA1 THR 99 HA 0.00 0.03 0.32 -0.75 4.39 3.99 4fuaA1 THR 99 HB -0.01 0.09 -0.09 -0.04 4.32 4.27 4fuaA1 THR 99 HG23 -0.01 -0.02 -0.24 -0.04 1.22 0.91 4fuaA1 ALA 100 H 0.00 0.39 -0.22 -0.55 8.40 8.03 4fuaA1 ALA 100 HA -0.01 0.04 0.46 -0.75 4.34 4.08 4fuaA1 ALA 100 HB3 0.01 0.03 0.11 -0.04 1.41 1.53 4fuaA1 VAL 101 H 0.03 0.50 -0.11 -0.55 8.24 8.12 4fuaA1 VAL 101 HA 0.02 0.05 0.42 -0.75 4.13 3.86 4fuaA1 VAL 101 HB 0.05 0.10 0.10 -0.04 2.12 2.34 4fuaA1 VAL 101 HG13 0.12 0.00 -0.14 -0.04 0.97 0.92 4fuaA1 VAL 101 HG23 0.12 0.02 0.07 -0.04 0.95 1.12 4fuaA1 SER 102 H -0.01 0.33 -0.44 -0.55 8.46 7.80 4fuaA1 SER 102 HA -0.04 0.06 0.36 -0.75 4.49 4.12 4fuaA1 SER 102 HB2 -0.02 -0.06 -0.21 -0.04 3.95 3.62 4fuaA1 SER 102 HB3 -0.01 0.15 0.10 -0.04 3.93 4.13 4fuaA1 ILE 103 H -0.06 0.40 -0.26 -0.55 8.25 7.79 4fuaA1 ILE 103 HA -0.39 -0.04 0.60 -0.75 4.18 3.60 4fuaA1 ILE 103 HB -0.04 0.17 0.21 -0.04 1.89 2.19 4fuaA1 ILE 103 HG12 0.10 -0.06 0.07 -0.04 1.49 1.56 4fuaA1 ILE 103 HG13 -0.00 0.15 0.07 -0.04 1.21 1.39 4fuaA1 ILE 103 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 4fuaA1 ILE 103 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 4fuaA1 LEU 104 H -0.06 0.38 -0.22 -0.55 8.37 7.92 4fuaA1 LEU 104 HA -0.06 0.03 0.42 -0.75 4.35 3.99 4fuaA1 LEU 104 HB2 -0.02 0.13 0.12 -0.04 1.64 1.83 4fuaA1 LEU 104 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.58 4fuaA1 LEU 104 HG -0.04 0.16 0.05 -0.04 1.64 1.77 4fuaA1 LEU 104 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.76 4fuaA1 LEU 104 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 4fuaA1 ASN 105 H -0.10 0.06 -0.85 -0.55 8.53 7.10 4fuaA1 ASN 105 HA -0.07 -0.02 0.24 -0.75 4.76 4.16 4fuaA1 ASN 105 HB2 -0.11 0.02 -0.15 -0.04 2.88 2.60 4fuaA1 ASN 105 HB3 -0.05 0.10 0.12 -0.04 2.79 2.92 4fuaA1 ASN 105 HD21 -0.02 -0.05 0.01 -0.04 7.03 6.92 4fuaA1 ASN 105 HD22 -0.02 0.01 0.04 -0.04 7.74 7.73 4fuaA1 ARG 106 H -0.00 0.33 -0.08 -0.55 8.46 8.15 4fuaA1 ARG 106 HA 0.01 0.15 0.91 -0.75 4.34 4.65 4fuaA1 ARG 106 HB2 0.13 -0.05 -0.04 -0.04 1.90 1.89 4fuaA1 ARG 106 HB3 0.13 0.08 0.05 -0.04 1.80 2.03 4fuaA1 ARG 106 HG2 0.02 0.13 -0.27 -0.04 1.67 1.51 4fuaA1 ARG 106 HG3 0.02 -0.03 -0.25 -0.04 1.67 1.36 4fuaA1 ARG 106 HD2 0.13 -0.02 -0.02 -0.04 3.22 3.26 4fuaA1 ARG 106 HD3 0.08 -0.03 0.00 -0.04 3.22 3.23 4fuaA1 SER 107 H -0.00 0.08 0.13 -0.55 8.46 8.12 4fuaA1 SER 107 HA -0.04 0.14 0.61 -0.75 4.49 4.44 4fuaA1 SER 107 HB2 -0.05 -0.05 -0.01 -0.04 3.95 3.80 4fuaA1 SER 107 HB3 -0.06 0.08 0.02 -0.04 3.93 3.93 4fuaA1 ILE 108 H -0.10 0.50 0.28 -0.55 8.25 8.37 4fuaA1 ILE 108 HA -0.54 0.18 0.83 -0.75 4.18 3.90 4fuaA1 ILE 108 HB -0.15 -0.09 0.18 -0.04 1.89 1.80 4fuaA1 ILE 108 HG12 -0.02 0.04 -0.04 -0.04 1.49 1.42 4fuaA1 ILE 108 HG13 -0.05 0.06 -0.10 -0.04 1.21 1.08 4fuaA1 ILE 108 HG23 -0.31 0.02 -0.08 -0.04 0.93 0.51 4fuaA1 ILE 108 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.70 4fuaA1 PRO 109 HA -0.13 0.23 0.69 -0.51 4.44 4.72 4fuaA1 PRO 109 HB2 -0.10 -0.02 0.04 -0.04 2.28 2.16 4fuaA1 PRO 109 HB3 -0.11 0.04 0.05 -0.04 2.02 1.97 4fuaA1 PRO 109 HG2 -0.32 -0.01 -0.05 -0.04 2.03 1.60 4fuaA1 PRO 109 HG3 -0.13 0.07 0.02 -0.04 2.03 1.95 4fuaA1 PRO 109 HD2 -1.50 0.07 0.24 -0.04 3.68 2.44 4fuaA1 PRO 109 HD3 -0.38 0.33 0.04 -0.04 3.65 3.59 4fuaA1 ALA 110 H -0.07 0.18 0.12 -0.55 8.40 8.09 4fuaA1 ALA 110 HA -0.05 0.08 0.43 -0.75 4.34 4.05 4fuaA1 ALA 110 HB3 -0.03 0.03 0.18 -0.04 1.41 1.54 4fuaA1 ILE 111 H -0.07 0.58 0.02 -0.55 8.25 8.23 4fuaA1 ILE 111 HA 0.01 0.23 0.60 -0.75 4.18 4.26 4fuaA1 ILE 111 HB 0.05 0.01 0.05 -0.04 1.89 1.95 4fuaA1 ILE 111 HG12 -0.10 0.15 0.05 -0.04 1.49 1.55 4fuaA1 ILE 111 HG13 0.01 -0.08 -0.15 -0.04 1.21 0.95 4fuaA1 ILE 111 HG23 0.01 0.05 -0.14 -0.04 0.93 0.81 4fuaA1 ILE 111 HD13 0.06 0.02 -0.10 -0.04 0.88 0.82 4fuaA1 HIS 112 H 0.04 0.22 -0.07 -0.55 8.41 8.05 4fuaA1 HIS 112 HA -0.01 0.19 0.71 -0.75 4.63 4.76 4fuaA1 HIS 112 HB2 -0.07 0.14 -0.28 -0.04 3.26 3.02 4fuaA1 HIS 112 HB3 -0.12 -0.05 -0.03 -0.04 3.20 2.96 4fuaA1 HIS 112 HD2 -0.05 0.10 0.01 -0.04 6.97 6.98 4fuaA1 HIS 112 HE1 -0.62 0.06 -0.02 -0.04 7.75 7.13 4fuaA1 TYR 113 H -0.35 0.23 0.10 -0.55 8.29 7.72 4fuaA1 TYR 113 HA -0.07 0.12 0.43 -0.75 4.56 4.29 4fuaA1 TYR 113 HB2 -0.09 0.05 0.10 -0.04 3.06 3.08 4fuaA1 TYR 113 HB3 -0.13 0.02 0.09 -0.04 2.98 2.92 4fuaA1 TYR 113 HD2 -0.09 0.01 -0.12 -0.04 7.15 6.91 4fuaA1 TYR 113 HE2 0.18 0.03 -0.06 -0.04 6.85 6.96 4fuaA1 MET 114 H 0.23 0.07 -0.40 -0.55 8.47 7.82 4fuaA1 MET 114 HA 0.17 0.16 0.42 -0.75 4.52 4.52 4fuaA1 MET 114 HB2 -0.12 -0.01 -0.04 -0.04 2.15 1.94 4fuaA1 MET 114 HB3 -0.06 0.03 0.01 -0.04 2.03 1.97 4fuaA1 MET 114 HG2 -0.36 -0.05 -0.03 -0.04 2.63 2.14 4fuaA1 MET 114 HG3 -0.11 0.04 -0.01 -0.04 2.56 2.43 4fuaA1 MET 114 HE3 0.27 0.00 0.00 -0.04 2.10 2.33 4fuaA1 ILE 115 H 0.01 0.39 -0.46 -0.55 8.25 7.64 4fuaA1 ILE 115 HA -0.05 0.04 0.33 -0.75 4.18 3.75 4fuaA1 ILE 115 HB -0.04 -0.02 0.05 -0.04 1.89 1.84 4fuaA1 ILE 115 HG12 -0.06 -0.03 -0.60 -0.04 1.49 0.76 4fuaA1 ILE 115 HG13 -0.06 -0.02 -0.22 -0.04 1.21 0.88 4fuaA1 ILE 115 HG23 -0.04 0.05 -0.11 -0.04 0.93 0.79 4fuaA1 ILE 115 HD13 -0.10 0.06 -0.23 -0.04 0.88 0.57 4fuaA1 ALA 116 H -0.04 0.28 -0.41 -0.55 8.40 7.69 4fuaA1 ALA 116 HA -0.05 0.30 0.40 -0.75 4.34 4.23 4fuaA1 ALA 116 HB3 -0.37 0.01 0.02 -0.04 1.41 1.04 4fuaA1 ALA 117 H 0.15 0.49 -0.62 -0.55 8.40 7.87 4fuaA1 ALA 117 HA 0.46 0.05 0.42 -0.75 4.34 4.52 4fuaA1 ALA 117 HB3 0.18 -0.02 0.08 -0.04 1.41 1.61 4fuaA1 ALA 118 H 0.02 0.46 -0.22 -0.55 8.40 8.11 4fuaA1 ALA 118 HA 0.03 0.11 0.71 -0.75 4.34 4.43 4fuaA1 ALA 118 HB3 -0.03 -0.00 0.16 -0.04 1.41 1.49 4fuaA1 GLY 119 H 0.07 0.43 -0.51 -0.55 8.43 7.87 4fuaA1 GLY 119 HA2 0.06 0.05 0.33 -0.51 4.01 3.93 4fuaA1 GLY 119 HA3 0.03 0.13 0.67 -0.51 4.01 4.34 4fuaA1 GLY 120 H -0.01 0.12 -0.12 -0.55 8.43 7.88 4fuaA1 GLY 120 HA2 -0.02 0.14 0.52 -0.51 4.01 4.14 4fuaA1 GLY 120 HA3 -0.02 0.04 0.38 -0.51 4.01 3.91 4fuaA1 ASN 121 H -0.03 0.19 0.07 -0.55 8.53 8.22 4fuaA1 ASN 121 HA -0.04 0.18 0.81 -0.75 4.76 4.96 4fuaA1 ASN 121 HB2 -0.04 -0.05 0.15 -0.04 2.88 2.91 4fuaA1 ASN 121 HB3 -0.04 0.00 -0.03 -0.04 2.79 2.69 4fuaA1 ASN 121 HD21 -0.02 0.02 -0.00 -0.04 7.03 6.99 4fuaA1 ASN 121 HD22 -0.03 -0.08 0.03 -0.04 7.74 7.62 4fuaA1 SER 122 H -0.04 0.25 -0.17 -0.55 8.46 7.96 4fuaA1 SER 122 HA -0.08 0.28 0.47 -0.75 4.49 4.41 4fuaA1 SER 122 HB2 -0.07 0.04 -0.02 -0.04 3.95 3.86 4fuaA1 SER 122 HB3 -0.05 0.01 -0.33 -0.04 3.93 3.51 4fuaA1 ILE 123 H -0.09 0.49 0.23 -0.55 8.25 8.34 4fuaA1 ILE 123 HA -0.06 0.24 0.79 -0.75 4.18 4.39 4fuaA1 ILE 123 HB -0.09 -0.14 0.24 -0.04 1.89 1.86 4fuaA1 ILE 123 HG12 -0.09 -0.01 -0.14 -0.04 1.49 1.21 4fuaA1 ILE 123 HG13 -0.09 -0.06 -0.02 -0.04 1.21 1.00 4fuaA1 ILE 123 HG23 -0.06 0.04 -0.08 -0.04 0.93 0.78 4fuaA1 ILE 123 HD13 -0.07 0.05 -0.01 -0.04 0.88 0.81 4fuaA1 PRO 124 HA -0.04 0.07 0.71 -0.51 4.44 4.67 4fuaA1 PRO 124 HB2 -0.04 0.04 0.00 -0.04 2.28 2.24 4fuaA1 PRO 124 HB3 -0.03 0.02 0.06 -0.04 2.02 2.02 4fuaA1 PRO 124 HG2 -0.05 -0.07 0.08 -0.04 2.03 1.94 4fuaA1 PRO 124 HG3 -0.04 0.21 0.08 -0.04 2.03 2.24 4fuaA1 PRO 124 HD2 -0.05 0.35 0.34 -0.04 3.68 4.28 4fuaA1 PRO 124 HD3 -0.04 0.15 0.01 -0.04 3.65 3.72 4fuaA1 CYS 125 H -0.04 0.23 0.05 -0.55 8.50 8.19 4fuaA1 CYS 125 HA -0.05 0.12 0.79 -0.75 4.58 4.69 4fuaA1 CYS 125 HB2 -0.03 0.25 -0.30 -0.04 2.97 2.86 4fuaA1 CYS 125 HB3 -0.03 -0.02 -0.20 -0.04 2.97 2.68 4fuaA1 ALA 126 H -0.06 0.66 0.10 -0.55 8.40 8.55 4fuaA1 ALA 126 HA -0.05 0.18 0.72 -0.75 4.34 4.44 4fuaA1 ALA 126 HB3 -0.06 -0.01 -0.04 -0.04 1.41 1.26 4fuaA1 PRO 127 HA -0.10 -0.02 0.38 -0.51 4.44 4.19 4fuaA1 PRO 127 HB2 -1.01 0.00 0.02 -0.04 2.28 1.26 4fuaA1 PRO 127 HB3 -0.21 0.02 0.08 -0.04 2.02 1.88 4fuaA1 PRO 127 HG2 -0.05 0.02 0.08 -0.04 2.03 2.03 4fuaA1 PRO 127 HG3 -0.07 0.07 0.10 -0.04 2.03 2.08 4fuaA1 PRO 127 HD2 -0.09 0.07 0.17 -0.04 3.68 3.79 4fuaA1 PRO 127 HD3 -0.05 0.23 0.29 -0.04 3.65 4.08 4fuaA1 TYR 128 H 0.09 0.06 0.14 -0.55 8.29 8.03 4fuaA1 TYR 128 HA -0.00 0.12 0.40 -0.75 4.56 4.32 4fuaA1 TYR 128 HB2 0.11 0.06 0.00 -0.04 3.06 3.19 4fuaA1 TYR 128 HB3 0.05 -0.06 0.02 -0.04 2.98 2.95 4fuaA1 TYR 128 HD2 0.09 0.18 -0.19 -0.04 7.15 7.19 4fuaA1 TYR 128 HE2 0.05 -0.01 -0.10 -0.04 6.85 6.74 4fuaA1 ALA 129 H -0.80 0.44 0.15 -0.55 8.40 7.64 4fuaA1 ALA 129 HA -0.16 0.05 0.38 -0.75 4.34 3.85 4fuaA1 ALA 129 HB3 0.01 0.01 -0.16 -0.04 1.41 1.23 4fuaA1 THR 130 H -0.17 0.09 0.06 -0.55 8.28 7.71 4fuaA1 THR 130 HA -0.17 0.06 0.44 -0.75 4.39 3.96 4fuaA1 THR 130 HB -0.17 -0.08 0.04 -0.04 4.32 4.07 4fuaA1 THR 130 HG23 -0.34 0.08 -0.03 -0.04 1.22 0.90 4fuaA1 PHE 131 H 0.11 0.10 0.17 -0.55 8.34 8.16 4fuaA1 PHE 131 HA 0.09 0.05 0.34 -0.75 4.62 4.35 4fuaA1 PHE 131 HB2 0.17 -0.05 0.04 -0.04 3.15 3.27 4fuaA1 PHE 131 HB3 0.05 0.08 0.12 -0.04 3.06 3.27 4fuaA1 PHE 131 HD2 0.03 -0.01 -0.15 -0.04 7.28 7.12 4fuaA1 PHE 131 HE2 0.03 0.01 -0.04 -0.04 7.38 7.34 4fuaA1 PHE 131 HZ 0.02 0.02 -0.03 -0.04 7.32 7.29 4fuaA1 GLY 132 H 0.13 0.08 0.06 -0.55 8.43 8.16 4fuaA1 GLY 132 HA2 -0.12 0.08 0.23 -0.51 4.01 3.69 4fuaA1 GLY 132 HA3 -0.01 0.04 0.28 -0.51 4.01 3.81 4fuaA1 THR 133 H -0.10 0.14 -0.26 -0.55 8.28 7.51 4fuaA1 THR 133 HA -0.14 0.18 0.72 -0.75 4.39 4.40 4fuaA1 THR 133 HB -0.15 0.75 -0.08 -0.04 4.32 4.80 4fuaA1 THR 133 HG23 -0.08 -0.24 -0.07 -0.04 1.22 0.79 4fuaA1 ARG 134 H -0.11 0.23 0.16 -0.55 8.46 8.20 4fuaA1 ARG 134 HA -0.15 0.12 0.52 -0.75 4.34 4.07 4fuaA1 ARG 134 HB2 -0.10 0.06 0.13 -0.04 1.90 1.95 4fuaA1 ARG 134 HB3 -0.08 0.03 0.02 -0.04 1.80 1.73 4fuaA1 ARG 134 HG2 -0.07 0.06 0.00 -0.04 1.67 1.63 4fuaA1 ARG 134 HG3 -0.08 0.00 -0.02 -0.04 1.67 1.54 4fuaA1 ARG 134 HD2 -0.16 -0.06 0.04 -0.04 3.22 3.00 4fuaA1 ARG 134 HD3 -0.21 -0.01 -0.01 -0.04 3.22 2.95 4fuaA1 GLU 135 H -0.07 0.11 -0.09 -0.55 8.60 8.00 4fuaA1 GLU 135 HA -0.11 0.14 0.44 -0.75 4.29 4.00 4fuaA1 GLU 135 HB2 -0.05 0.03 0.08 -0.04 2.09 2.10 4fuaA1 GLU 135 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.91 4fuaA1 GLU 135 HG2 -0.04 0.04 -0.12 -0.04 2.34 2.18 4fuaA1 GLU 135 HG3 -0.12 0.02 0.05 -0.04 2.34 2.24 4fuaA1 LEU 136 H -0.05 0.08 -0.54 -0.55 8.37 7.32 4fuaA1 LEU 136 HA 0.10 0.17 0.32 -0.75 4.35 4.18 4fuaA1 LEU 136 HB2 -0.03 0.02 -0.05 -0.04 1.64 1.54 4fuaA1 LEU 136 HB3 0.05 0.04 -0.12 -0.04 1.64 1.57 4fuaA1 LEU 136 HG -0.04 0.20 -0.19 -0.04 1.64 1.57 4fuaA1 LEU 136 HD13 0.24 -0.06 -0.08 -0.04 0.93 0.98 4fuaA1 LEU 136 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 4fuaA1 SER 137 H -0.05 0.21 -0.44 -0.55 8.46 7.64 4fuaA1 SER 137 HA 0.02 0.01 0.39 -0.75 4.49 4.16 4fuaA1 SER 137 HB2 -0.09 0.26 0.10 -0.04 3.95 4.19 4fuaA1 SER 137 HB3 -0.06 0.02 -0.13 -0.04 3.93 3.73 4fuaA1 GLU 138 H -0.10 0.28 -0.27 -0.55 8.60 7.97 4fuaA1 GLU 138 HA -0.09 0.05 0.38 -0.75 4.29 3.88 4fuaA1 GLU 138 HB2 -0.26 0.11 0.11 -0.04 2.09 2.01 4fuaA1 GLU 138 HB3 -0.19 0.01 -0.02 -0.04 1.99 1.75 4fuaA1 GLU 138 HG2 -0.09 0.01 -0.00 -0.04 2.34 2.23 4fuaA1 GLU 138 HG3 -0.09 0.02 0.01 -0.04 2.34 2.23 4fuaA1 HIS 139 H -0.11 0.30 -0.38 -0.55 8.41 7.68 4fuaA1 HIS 139 HA -0.04 0.05 0.38 -0.75 4.63 4.26 4fuaA1 HIS 139 HB2 -0.06 0.07 0.10 -0.04 3.26 3.33 4fuaA1 HIS 139 HB3 -0.06 -0.02 -0.06 -0.04 3.20 3.03 4fuaA1 HIS 139 HD2 -0.05 -0.12 -0.25 -0.04 6.97 6.51 4fuaA1 HIS 139 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.63 4fuaA1 VAL 140 H -0.03 0.43 -0.13 -0.55 8.24 7.96 4fuaA1 VAL 140 HA -0.11 0.05 0.34 -0.75 4.13 3.65 4fuaA1 VAL 140 HB -0.31 -0.00 -0.02 -0.04 2.12 1.74 4fuaA1 VAL 140 HG13 -0.32 0.05 0.01 -0.04 0.97 0.67 4fuaA1 VAL 140 HG23 -0.23 0.01 -0.14 -0.04 0.95 0.55 4fuaA1 ALA 141 H -0.06 0.54 -0.16 -0.55 8.40 8.18 4fuaA1 ALA 141 HA -0.05 0.05 0.16 -0.75 4.34 3.75 4fuaA1 ALA 141 HB3 -0.03 -0.00 0.02 -0.04 1.41 1.35 4fuaA1 LEU 142 H -0.03 0.41 -0.38 -0.55 8.37 7.83 4fuaA1 LEU 142 HA -0.02 0.02 0.48 -0.75 4.35 4.08 4fuaA1 LEU 142 HB2 -0.01 0.24 0.18 -0.04 1.64 2.01 4fuaA1 LEU 142 HB3 0.00 -0.04 -0.02 -0.04 1.64 1.54 4fuaA1 LEU 142 HG -0.01 -0.05 0.03 -0.04 1.64 1.57 4fuaA1 LEU 142 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 4fuaA1 LEU 142 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.80 4fuaA1 ALA 143 H -0.03 0.41 -0.19 -0.55 8.40 8.04 4fuaA1 ALA 143 HA -0.02 0.01 0.47 -0.75 4.34 4.04 4fuaA1 ALA 143 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.35 4fuaA1 LEU 144 H -0.05 0.51 -0.19 -0.55 8.37 8.09 4fuaA1 LEU 144 HA -0.04 0.17 0.54 -0.75 4.35 4.26 4fuaA1 LEU 144 HB2 -0.06 0.04 -0.07 -0.04 1.64 1.51 4fuaA1 LEU 144 HB3 -0.05 0.03 0.04 -0.04 1.64 1.63 4fuaA1 LEU 144 HG -0.12 0.04 -0.15 -0.04 1.64 1.36 4fuaA1 LEU 144 HD13 -0.13 -0.03 -0.12 -0.04 0.93 0.61 4fuaA1 LEU 144 HD23 -0.09 -0.01 -0.38 -0.04 0.89 0.37 4fuaA1 LYS 145 H -0.02 0.22 -0.50 -0.55 8.42 7.56 4fuaA1 LYS 145 HA -0.01 0.14 0.43 -0.75 4.32 4.14 4fuaA1 LYS 145 HB2 -0.01 0.16 0.17 -0.04 1.87 2.14 4fuaA1 LYS 145 HB3 -0.01 -0.07 0.05 -0.04 1.79 1.72 4fuaA1 LYS 145 HG2 -0.00 -0.09 0.03 -0.04 1.46 1.35 4fuaA1 LYS 145 HG3 -0.00 0.08 0.14 -0.04 1.46 1.63 4fuaA1 LYS 145 HD2 -0.01 0.10 0.06 -0.04 1.69 1.80 4fuaA1 LYS 145 HD3 -0.01 -0.10 0.03 -0.04 1.68 1.56 4fuaA1 LYS 145 HE2 -0.00 0.07 0.05 -0.04 2.99 3.07 4fuaA1 LYS 145 HE3 -0.00 -0.10 -0.02 -0.04 2.99 2.83 4fuaA1 ASN 146 H -0.01 0.14 -0.20 -0.55 8.53 7.91 4fuaA1 ASN 146 HA 0.00 0.26 0.95 -0.75 4.76 5.21 4fuaA1 ASN 146 HB2 -0.00 -0.02 0.16 -0.04 2.88 2.97 4fuaA1 ASN 146 HB3 -0.00 -0.04 -0.06 -0.04 2.79 2.65 4fuaA1 ASN 146 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.90 4fuaA1 ASN 146 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.66 4fuaA1 ARG 147 H -0.01 0.29 -0.20 -0.55 8.46 7.99 4fuaA1 ARG 147 HA -0.00 0.23 0.86 -0.75 4.34 4.67 4fuaA1 ARG 147 HB2 -0.03 0.13 0.10 -0.04 1.90 2.06 4fuaA1 ARG 147 HB3 -0.03 -0.05 0.21 -0.04 1.80 1.89 4fuaA1 ARG 147 HG2 -0.02 -0.10 -0.37 -0.04 1.67 1.14 4fuaA1 ARG 147 HG3 -0.03 -0.07 -0.01 -0.04 1.67 1.51 4fuaA1 ARG 147 HD2 -0.02 0.05 0.10 -0.04 3.22 3.30 4fuaA1 ARG 147 HD3 -0.01 0.23 0.05 -0.04 3.22 3.44 4fuaA1 LYS 148 H 0.00 0.59 0.33 -0.55 8.42 8.79 4fuaA1 LYS 148 HA 0.00 0.18 0.74 -0.75 4.32 4.49 4fuaA1 LYS 148 HB2 0.03 -0.04 0.18 -0.04 1.87 2.00 4fuaA1 LYS 148 HB3 0.03 0.04 0.24 -0.04 1.79 2.07 4fuaA1 LYS 148 HG2 0.05 -0.01 0.05 -0.04 1.46 1.51 4fuaA1 LYS 148 HG3 0.04 0.04 -0.07 -0.04 1.46 1.44 4fuaA1 LYS 148 HD2 0.10 0.11 0.02 -0.04 1.69 1.88 4fuaA1 LYS 148 HD3 0.11 -0.08 0.10 -0.04 1.68 1.77 4fuaA1 LYS 148 HE2 0.10 -0.13 0.04 -0.04 2.99 2.96 4fuaA1 LYS 148 HE3 0.07 0.02 -0.02 -0.04 2.99 3.02 4fuaA1 ALA 149 H -0.03 0.24 0.07 -0.55 8.40 8.13 4fuaA1 ALA 149 HA -0.06 0.28 0.97 -0.75 4.34 4.77 4fuaA1 ALA 149 HB3 -0.06 -0.04 0.03 -0.04 1.41 1.31 4fuaA1 THR 150 H -0.09 0.66 0.37 -0.55 8.28 8.67 4fuaA1 THR 150 HA -0.07 0.17 0.68 -0.75 4.39 4.42 4fuaA1 THR 150 HB -0.08 0.10 -0.25 -0.04 4.32 4.04 4fuaA1 THR 150 HG23 -0.16 -0.02 -0.13 -0.04 1.22 0.86 4fuaA1 LEU 151 H -0.06 0.67 0.27 -0.55 8.37 8.70 4fuaA1 LEU 151 HA -0.05 0.10 0.89 -0.75 4.35 4.54 4fuaA1 LEU 151 HB2 -0.04 -0.02 0.12 -0.04 1.64 1.66 4fuaA1 LEU 151 HB3 -0.02 0.03 0.10 -0.04 1.64 1.70 4fuaA1 LEU 151 HG -0.04 0.01 0.00 -0.04 1.64 1.57 4fuaA1 LEU 151 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.79 4fuaA1 LEU 151 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.83 4fuaA1 LEU 152 H -0.03 0.64 0.24 -0.55 8.37 8.67 4fuaA1 LEU 152 HA -0.07 0.19 0.74 -0.75 4.35 4.46 4fuaA1 LEU 152 HB2 -0.07 -0.36 0.06 -0.04 1.64 1.23 4fuaA1 LEU 152 HB3 -0.11 0.09 -0.06 -0.04 1.64 1.52 4fuaA1 LEU 152 HG -0.19 0.01 -0.50 -0.04 1.64 0.92 4fuaA1 LEU 152 HD13 -0.43 -0.03 -0.28 -0.04 0.93 0.15 4fuaA1 LEU 152 HD23 -0.36 0.03 -0.17 -0.04 0.89 0.35 4fuaA1 GLN 153 H -0.00 0.76 0.06 -0.55 8.47 8.73 4fuaA1 GLN 153 HA -0.03 0.09 0.43 -0.75 4.36 4.10 4fuaA1 GLN 153 HB2 -0.02 0.04 -0.04 -0.04 2.15 2.09 4fuaA1 GLN 153 HB3 0.10 -0.11 0.08 -0.04 2.02 2.05 4fuaA1 GLN 153 HG2 0.04 -0.05 -0.25 -0.04 2.40 2.10 4fuaA1 GLN 153 HG3 -0.24 0.25 0.09 -0.04 2.39 2.45 4fuaA1 GLN 153 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 4fuaA1 GLN 153 HE22 -0.16 0.11 -0.01 -0.04 7.69 7.59 4fuaA1 HIS 154 H -0.13 0.30 -0.14 -0.55 8.41 7.90 4fuaA1 HIS 154 HA 0.01 0.01 0.27 -0.75 4.63 4.17 4fuaA1 HIS 154 HB2 0.07 0.14 -0.21 -0.04 3.26 3.21 4fuaA1 HIS 154 HB3 -0.06 -0.05 0.23 -0.04 3.20 3.27 4fuaA1 HIS 154 HD2 -0.06 -0.02 0.08 -0.04 6.97 6.92 4fuaA1 HIS 154 HE1 -0.09 -0.00 0.01 -0.04 7.75 7.62 4fuaA1 HIS 155 H 0.14 0.34 -0.31 -0.55 8.41 8.04 4fuaA1 HIS 155 HA -0.04 0.13 0.83 -0.75 4.63 4.80 4fuaA1 HIS 155 HB2 0.16 0.13 -0.31 -0.04 3.26 3.19 4fuaA1 HIS 155 HB3 0.06 -0.09 -0.08 -0.04 3.20 3.04 4fuaA1 HIS 155 HD2 -0.39 0.02 -0.68 -0.04 6.97 5.87 4fuaA1 HIS 155 HE1 0.29 -0.13 -0.05 -0.04 7.75 7.82 4fuaA1 GLY 156 H 0.08 0.28 0.18 -0.55 8.43 8.43 4fuaA1 GLY 156 HA2 0.02 0.02 0.32 -0.51 4.01 3.85 4fuaA1 GLY 156 HA3 0.10 0.10 0.61 -0.51 4.01 4.31 4fuaA1 LEU 157 H 0.06 0.61 0.41 -0.55 8.37 8.90 4fuaA1 LEU 157 HA -0.02 0.23 1.03 -0.75 4.35 4.84 4fuaA1 LEU 157 HB2 -0.01 -0.01 -0.14 -0.04 1.64 1.44 4fuaA1 LEU 157 HB3 -0.00 -0.08 0.10 -0.04 1.64 1.62 4fuaA1 LEU 157 HG -0.03 -0.05 -0.07 -0.04 1.64 1.45 4fuaA1 LEU 157 HD13 -0.02 -0.01 -0.23 -0.04 0.93 0.62 4fuaA1 LEU 157 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.72 4fuaA1 ILE 158 H -0.07 0.79 0.34 -0.55 8.25 8.76 4fuaA1 ILE 158 HA 0.02 0.24 0.97 -0.75 4.18 4.65 4fuaA1 ILE 158 HB -0.28 -0.07 0.08 -0.04 1.89 1.58 4fuaA1 ILE 158 HG12 -0.21 0.04 -0.28 -0.04 1.49 0.99 4fuaA1 ILE 158 HG13 -0.20 0.03 -0.04 -0.04 1.21 0.96 4fuaA1 ILE 158 HG23 -0.42 -0.02 -0.09 -0.04 0.93 0.36 4fuaA1 ILE 158 HD13 -0.57 -0.02 -0.13 -0.04 0.88 0.12 4fuaA1 ALA 159 H -0.02 0.59 0.37 -0.55 8.40 8.80 4fuaA1 ALA 159 HA -0.05 0.33 1.07 -0.75 4.34 4.93 4fuaA1 ALA 159 HB3 -0.02 -0.02 0.02 -0.04 1.41 1.35 4fuaA1 CYS 160 H -0.01 0.80 0.41 -0.55 8.50 9.15 4fuaA1 CYS 160 HA 0.04 0.09 1.09 -0.75 4.58 5.05 4fuaA1 CYS 160 HB2 0.02 0.03 0.07 -0.04 2.97 3.05 4fuaA1 CYS 160 HB3 -0.06 -0.14 0.00 -0.04 2.97 2.73 4fuaA1 GLU 161 H 0.10 0.37 0.31 -0.55 8.60 8.83 4fuaA1 GLU 161 HA 0.09 0.27 0.66 -0.75 4.29 4.56 4fuaA1 GLU 161 HB2 0.13 -0.07 -0.32 -0.04 2.09 1.78 4fuaA1 GLU 161 HB3 0.12 -0.25 0.09 -0.04 1.99 1.90 4fuaA1 GLU 161 HG2 0.13 0.27 -0.07 -0.04 2.34 2.62 4fuaA1 GLU 161 HG3 0.23 0.11 -0.19 -0.04 2.34 2.45 4fuaA1 VAL 162 H 0.09 0.19 0.19 -0.55 8.24 8.15 4fuaA1 VAL 162 HA 0.08 0.15 0.58 -0.75 4.13 4.19 4fuaA1 VAL 162 HB 0.05 0.04 0.16 -0.04 2.12 2.32 4fuaA1 VAL 162 HG13 0.05 0.09 0.13 -0.04 0.97 1.20 4fuaA1 VAL 162 HG23 0.04 -0.02 0.01 -0.04 0.95 0.93 4fuaA1 ASN 163 H 0.09 0.15 -0.13 -0.55 8.53 8.09 4fuaA1 ASN 163 HA 0.09 0.22 0.33 -0.75 4.76 4.64 4fuaA1 ASN 163 HB2 0.06 -0.06 0.18 -0.04 2.88 3.01 4fuaA1 ASN 163 HB3 0.05 0.31 0.06 -0.04 2.79 3.17 4fuaA1 ASN 163 HD21 0.01 0.03 -0.04 -0.04 7.03 7.00 4fuaA1 ASN 163 HD22 0.03 0.14 -0.05 -0.04 7.74 7.81 4fuaA1 LEU 164 H 0.08 0.26 0.11 -0.55 8.37 8.28 4fuaA1 LEU 164 HA 0.10 0.12 0.38 -0.75 4.35 4.19 4fuaA1 LEU 164 HB2 0.07 -0.00 0.09 -0.04 1.64 1.76 4fuaA1 LEU 164 HB3 0.07 0.05 -0.07 -0.04 1.64 1.65 4fuaA1 LEU 164 HG 0.10 0.02 0.04 -0.04 1.64 1.76 4fuaA1 LEU 164 HD13 0.07 0.03 -0.17 -0.04 0.93 0.81 4fuaA1 LEU 164 HD23 0.11 0.02 -0.03 -0.04 0.89 0.94 4fuaA1 GLU 165 H 0.07 0.13 -0.15 -0.55 8.60 8.10 4fuaA1 GLU 165 HA 0.09 0.16 0.61 -0.75 4.29 4.40 4fuaA1 GLU 165 HB2 0.06 0.07 0.07 -0.04 2.09 2.24 4fuaA1 GLU 165 HB3 0.05 0.01 0.07 -0.04 1.99 2.08 4fuaA1 GLU 165 HG2 0.03 -0.08 -0.01 -0.04 2.34 2.24 4fuaA1 GLU 165 HG3 0.03 0.05 -0.27 -0.04 2.34 2.10 4fuaA1 LYS 166 H 0.09 0.11 -0.20 -0.55 8.42 7.87 4fuaA1 LYS 166 HA 0.22 0.13 0.51 -0.75 4.32 4.43 4fuaA1 LYS 166 HB2 0.09 -0.08 0.11 -0.04 1.87 1.95 4fuaA1 LYS 166 HB3 0.16 0.06 0.02 -0.04 1.79 1.99 4fuaA1 LYS 166 HG2 -0.07 0.05 0.05 -0.04 1.46 1.45 4fuaA1 LYS 166 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.37 4fuaA1 LYS 166 HD2 0.02 -0.04 0.04 -0.04 1.69 1.66 4fuaA1 LYS 166 HD3 0.04 0.05 0.05 -0.04 1.68 1.78 4fuaA1 LYS 166 HE2 -0.18 0.03 0.02 -0.04 2.99 2.82 4fuaA1 LYS 166 HE3 -0.09 -0.02 0.01 -0.04 2.99 2.85 4fuaA1 ALA 167 H 0.13 0.28 -0.31 -0.55 8.40 7.96 4fuaA1 ALA 167 HA 0.12 0.12 0.30 -0.75 4.34 4.13 4fuaA1 ALA 167 HB3 0.10 0.04 -0.05 -0.04 1.41 1.45 4fuaA1 LEU 168 H 0.13 0.36 -0.24 -0.55 8.37 8.07 4fuaA1 LEU 168 HA 0.06 0.04 0.39 -0.75 4.35 4.09 4fuaA1 LEU 168 HB2 0.08 0.22 0.19 -0.04 1.64 2.09 4fuaA1 LEU 168 HB3 0.11 0.05 0.04 -0.04 1.64 1.80 4fuaA1 LEU 168 HG 0.03 0.00 0.00 -0.04 1.64 1.63 4fuaA1 LEU 168 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 4fuaA1 LEU 168 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.75 4fuaA1 TRP 169 H 0.31 0.50 -0.17 -0.55 7.97 8.06 4fuaA1 TRP 169 HA 0.08 0.04 0.40 -0.75 4.62 4.37 4fuaA1 TRP 169 HB2 0.03 0.03 0.12 -0.04 3.23 3.37 4fuaA1 TRP 169 HB3 0.03 0.04 0.17 -0.04 3.23 3.42 4fuaA1 TRP 169 HD1 0.05 -0.01 0.00 -0.04 7.22 7.22 4fuaA1 TRP 169 HE1 0.00 -0.00 -0.03 -0.04 10.20 10.12 4fuaA1 TRP 169 HE3 0.02 0.12 0.04 -0.04 7.59 7.73 4fuaA1 TRP 169 HZ2 -0.02 -0.02 -0.02 -0.04 7.44 7.34 4fuaA1 TRP 169 HZ3 0.02 0.09 0.02 -0.04 7.13 7.22 4fuaA1 TRP 169 HH2 0.00 0.02 0.01 -0.04 7.19 7.19 4fuaA1 LEU 170 H 0.19 0.45 -0.32 -0.55 8.37 8.14 4fuaA1 LEU 170 HA -0.82 0.02 0.33 -0.75 4.35 3.12 4fuaA1 LEU 170 HB2 0.13 0.24 0.13 -0.04 1.64 2.10 4fuaA1 LEU 170 HB3 -0.03 0.03 -0.05 -0.04 1.64 1.55 4fuaA1 LEU 170 HG 0.03 0.07 -0.03 -0.04 1.64 1.67 4fuaA1 LEU 170 HD13 0.02 0.01 -0.08 -0.04 0.93 0.83 4fuaA1 LEU 170 HD23 -0.22 -0.04 -0.13 -0.04 0.89 0.46 4fuaA1 ALA 171 H -0.03 0.50 -0.24 -0.55 8.40 8.08 4fuaA1 ALA 171 HA -0.07 0.01 0.37 -0.75 4.34 3.90 4fuaA1 ALA 171 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 4fuaA1 HIS 172 H -0.02 0.55 -0.35 -0.55 8.41 8.05 4fuaA1 HIS 172 HA -0.09 -0.01 0.36 -0.75 4.63 4.14 4fuaA1 HIS 172 HB2 -0.05 0.07 0.09 -0.04 3.26 3.33 4fuaA1 HIS 172 HB3 -0.17 0.16 0.11 -0.04 3.20 3.25 4fuaA1 HIS 172 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.87 4fuaA1 HIS 172 HE1 -0.02 0.08 0.01 -0.04 7.75 7.78 4fuaA1 GLU 173 H -0.42 0.56 -0.13 -0.55 8.60 8.06 4fuaA1 GLU 173 HA -0.43 -0.01 0.50 -0.75 4.29 3.60 4fuaA1 GLU 173 HB2 -0.99 0.18 0.15 -0.04 2.09 1.40 4fuaA1 GLU 173 HB3 -0.52 0.07 -0.00 -0.04 1.99 1.51 4fuaA1 GLU 173 HG2 -0.65 0.02 -0.01 -0.04 2.34 1.65 4fuaA1 GLU 173 HG3 -0.34 -0.09 -0.01 -0.04 2.34 1.86 4fuaA1 VAL 174 H -0.23 0.54 -0.24 -0.55 8.24 7.76 4fuaA1 VAL 174 HA -0.15 0.02 0.44 -0.75 4.13 3.68 4fuaA1 VAL 174 HB -0.10 0.10 0.07 -0.04 2.12 2.15 4fuaA1 VAL 174 HG13 -0.07 -0.02 -0.06 -0.04 0.97 0.78 4fuaA1 VAL 174 HG23 -0.14 0.09 -0.03 -0.04 0.95 0.83 4fuaA1 GLU 175 H -0.12 0.41 -0.32 -0.55 8.60 8.03 4fuaA1 GLU 175 HA 0.01 -0.08 0.37 -0.75 4.29 3.83 4fuaA1 GLU 175 HB2 -0.00 0.18 0.16 -0.04 2.09 2.39 4fuaA1 GLU 175 HB3 0.01 0.06 -0.11 -0.04 1.99 1.91 4fuaA1 GLU 175 HG2 0.03 0.02 0.03 -0.04 2.34 2.38 4fuaA1 GLU 175 HG3 0.08 0.10 -0.01 -0.04 2.34 2.47 4fuaA1 VAL 176 H -0.23 0.39 -0.25 -0.55 8.24 7.60 4fuaA1 VAL 176 HA -0.16 0.05 0.51 -0.75 4.13 3.78 4fuaA1 VAL 176 HB -0.28 0.18 0.19 -0.04 2.12 2.17 4fuaA1 VAL 176 HG13 -0.21 -0.02 -0.08 -0.04 0.97 0.62 4fuaA1 VAL 176 HG23 -0.37 0.08 0.08 -0.04 0.95 0.71 4fuaA1 LEU 177 H -0.19 0.59 -0.05 -0.55 8.37 8.18 4fuaA1 LEU 177 HA -0.14 -0.01 0.32 -0.75 4.35 3.76 4fuaA1 LEU 177 HB2 -0.12 0.11 0.09 -0.04 1.64 1.68 4fuaA1 LEU 177 HB3 -0.11 -0.00 -0.06 -0.04 1.64 1.43 4fuaA1 LEU 177 HG -0.21 0.13 -0.05 -0.04 1.64 1.48 4fuaA1 LEU 177 HD13 -0.12 0.01 -0.15 -0.04 0.93 0.63 4fuaA1 LEU 177 HD23 -0.15 -0.04 -0.10 -0.04 0.89 0.56 4fuaA1 ALA 178 H -0.06 0.61 -0.26 -0.55 8.40 8.15 4fuaA1 ALA 178 HA 0.07 0.06 0.50 -0.75 4.34 4.22 4fuaA1 ALA 178 HB3 0.05 0.03 -0.12 -0.04 1.41 1.33 4fuaA1 GLN 179 H -0.10 0.47 -0.31 -0.55 8.47 7.99 4fuaA1 GLN 179 HA -0.33 0.00 0.53 -0.75 4.36 3.81 4fuaA1 GLN 179 HB2 -0.60 0.00 0.16 -0.04 2.15 1.67 4fuaA1 GLN 179 HB3 -0.24 0.15 0.21 -0.04 2.02 2.11 4fuaA1 GLN 179 HG2 -0.25 0.00 -0.16 -0.04 2.40 1.95 4fuaA1 GLN 179 HG3 -0.65 -0.06 0.08 -0.04 2.39 1.72 4fuaA1 GLN 179 HE21 -0.04 0.01 -0.00 -0.04 6.97 6.89 4fuaA1 GLN 179 HE22 -0.14 -0.01 -0.01 -0.04 7.69 7.49 4fuaA1 LEU 180 H -0.09 0.48 -0.12 -0.55 8.37 8.10 4fuaA1 LEU 180 HA -0.05 0.04 0.49 -0.75 4.35 4.08 4fuaA1 LEU 180 HB2 -0.04 0.10 0.10 -0.04 1.64 1.75 4fuaA1 LEU 180 HB3 -0.00 -0.01 -0.01 -0.04 1.64 1.58 4fuaA1 LEU 180 HG -0.12 0.15 -0.03 -0.04 1.64 1.60 4fuaA1 LEU 180 HD13 -0.15 -0.02 -0.09 -0.04 0.93 0.62 4fuaA1 LEU 180 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 4fuaA1 TYR 181 H 0.10 0.35 -0.32 -0.55 8.29 7.87 4fuaA1 TYR 181 HA -0.03 0.05 0.51 -0.75 4.56 4.33 4fuaA1 TYR 181 HB2 -0.04 0.15 0.18 -0.04 3.06 3.30 4fuaA1 TYR 181 HB3 -0.04 0.08 0.18 -0.04 2.98 3.16 4fuaA1 TYR 181 HD2 -0.02 -0.02 0.04 -0.04 7.15 7.11 4fuaA1 TYR 181 HE2 -0.02 0.01 0.01 -0.04 6.85 6.82 4fuaA1 LEU 182 H -0.00 0.54 0.00 -0.55 8.37 8.36 4fuaA1 LEU 182 HA -0.19 0.05 0.42 -0.75 4.35 3.88 4fuaA1 LEU 182 HB2 -0.03 0.03 0.13 -0.04 1.64 1.73 4fuaA1 LEU 182 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.57 4fuaA1 LEU 182 HG 0.03 0.20 0.13 -0.04 1.64 1.96 4fuaA1 LEU 182 HD13 0.14 -0.02 0.04 -0.04 0.93 1.05 4fuaA1 LEU 182 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.71 4fuaA1 THR 183 H -0.07 0.41 -0.31 -0.55 8.28 7.77 4fuaA1 THR 183 HA -0.05 0.04 0.46 -0.75 4.39 4.09 4fuaA1 THR 183 HB -0.05 0.07 0.12 -0.04 4.32 4.43 4fuaA1 THR 183 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.07 4fuaA1 THR 184 H -0.03 0.45 -0.10 -0.55 8.28 8.05 4fuaA1 THR 184 HA -0.02 0.07 0.67 -0.75 4.39 4.35 4fuaA1 THR 184 HB 0.01 -0.04 0.12 -0.04 4.32 4.38 4fuaA1 THR 184 HG23 0.01 -0.01 0.05 -0.04 1.22 1.23 4fuaA1 LEU 185 H -0.13 0.47 -0.12 -0.55 8.37 8.04 4fuaA1 LEU 185 HA -0.10 0.40 0.44 -0.75 4.35 4.34 4fuaA1 LEU 185 HB2 -0.48 0.14 0.17 -0.04 1.64 1.44 4fuaA1 LEU 185 HB3 -0.27 0.02 0.04 -0.04 1.64 1.39 4fuaA1 LEU 185 HG -0.17 -0.02 -0.02 -0.04 1.64 1.39 4fuaA1 LEU 185 HD13 -0.15 0.02 0.10 -0.04 0.93 0.86 4fuaA1 LEU 185 HD23 -0.58 -0.02 -0.04 -0.04 0.89 0.21 4fuaA1 ALA 186 H -0.08 0.25 -0.46 -0.55 8.40 7.57 4fuaA1 ALA 186 HA -0.05 0.05 0.51 -0.75 4.34 4.10 4fuaA1 ALA 186 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 4fuaA1 ILE 187 H -0.04 0.23 -0.38 -0.55 8.25 7.52 4fuaA1 ILE 187 HA -0.02 0.10 0.77 -0.75 4.18 4.28 4fuaA1 ILE 187 HB -0.02 0.11 0.16 -0.04 1.89 2.10 4fuaA1 ILE 187 HG12 -0.01 -0.04 -0.03 -0.04 1.49 1.36 4fuaA1 ILE 187 HG13 -0.02 0.04 -0.06 -0.04 1.21 1.13 4fuaA1 ILE 187 HG23 -0.01 -0.03 -0.03 -0.04 0.93 0.82 4fuaA1 ILE 187 HD13 -0.01 -0.03 0.02 -0.04 0.88 0.82 4fuaA1 THR 188 H -0.03 0.56 0.13 -0.55 8.28 8.39 4fuaA1 THR 188 HA -0.01 0.10 0.69 -0.75 4.39 4.41 4fuaA1 THR 188 HB -0.00 -0.03 -0.12 -0.04 4.32 4.12 4fuaA1 THR 188 HG23 -0.00 -0.00 -0.12 -0.04 1.22 1.05 4fuaA1 ASP 189 H -0.01 0.24 0.02 -0.55 8.40 8.10 4fuaA1 ASP 189 HA -0.01 -0.02 0.69 -0.75 4.63 4.54 4fuaA1 ASP 189 HB2 -0.03 0.15 -0.22 -0.04 2.71 2.57 4fuaA1 ASP 189 HB3 -0.02 -0.03 0.07 -0.04 2.70 2.69 4fuaA1 PRO 190 HA 0.03 0.04 0.38 -0.51 4.44 4.38 4fuaA1 PRO 190 HB2 0.03 0.11 -0.10 -0.04 2.28 2.28 4fuaA1 PRO 190 HB3 0.03 0.01 0.07 -0.04 2.02 2.08 4fuaA1 PRO 190 HG2 0.01 0.01 -0.03 -0.04 2.03 1.98 4fuaA1 PRO 190 HG3 0.01 -0.00 0.04 -0.04 2.03 2.03 4fuaA1 PRO 190 HD2 0.01 0.10 0.37 -0.04 3.68 4.12 4fuaA1 PRO 190 HD3 0.01 0.07 0.17 -0.04 3.65 3.85 4fuaA1 VAL 191 H 0.09 0.09 0.10 -0.55 8.24 7.97 4fuaA1 VAL 191 HA 0.04 0.15 0.45 -0.75 4.13 4.01 4fuaA1 VAL 191 HB 0.22 -0.08 0.08 -0.04 2.12 2.30 4fuaA1 VAL 191 HG13 0.10 0.04 -0.05 -0.04 0.97 1.02 4fuaA1 VAL 191 HG23 0.03 0.03 -0.03 -0.04 0.95 0.93 4fuaA1 PRO 192 HA 0.02 -0.01 0.37 -0.51 4.44 4.31 4fuaA1 PRO 192 HB2 0.02 -0.00 0.02 -0.04 2.28 2.27 4fuaA1 PRO 192 HB3 0.01 -0.00 0.05 -0.04 2.02 2.04 4fuaA1 PRO 192 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 4fuaA1 PRO 192 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 4fuaA1 PRO 192 HD2 0.03 0.07 0.18 -0.04 3.68 3.91 4fuaA1 PRO 192 HD3 0.02 0.26 0.23 -0.04 3.65 4.12 4fuaA1 VAL 193 H 0.01 0.12 0.16 -0.55 8.24 7.97 4fuaA1 VAL 193 HA 0.00 0.26 0.79 -0.75 4.13 4.42 4fuaA1 VAL 193 HB -0.02 0.05 0.05 -0.04 2.12 2.17 4fuaA1 VAL 193 HG13 -0.02 0.03 -0.33 -0.04 0.97 0.61 4fuaA1 VAL 193 HG23 -0.01 -0.03 -0.06 -0.04 0.95 0.81 4fuaA1 LEU 194 H -0.01 0.74 0.27 -0.55 8.37 8.83 4fuaA1 LEU 194 HA -0.01 0.05 0.68 -0.75 4.35 4.32 4fuaA1 LEU 194 HB2 -0.01 0.01 0.02 -0.04 1.64 1.61 4fuaA1 LEU 194 HB3 -0.01 -0.09 0.03 -0.04 1.64 1.53 4fuaA1 LEU 194 HG -0.00 0.13 -0.17 -0.04 1.64 1.55 4fuaA1 LEU 194 HD13 0.02 -0.03 -0.18 -0.04 0.93 0.69 4fuaA1 LEU 194 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.79 4fuaA1 SER 195 H -0.01 0.07 0.16 -0.55 8.46 8.13 4fuaA1 SER 195 HA -0.01 0.20 0.49 -0.75 4.49 4.42 4fuaA1 SER 195 HB2 -0.01 -0.06 0.17 -0.04 3.95 4.01 4fuaA1 SER 195 HB3 -0.01 0.15 0.14 -0.04 3.93 4.17 4fuaA1 ASP 196 H -0.02 0.22 0.19 -0.55 8.40 8.24 4fuaA1 ASP 196 HA -0.03 0.14 0.43 -0.75 4.63 4.41 4fuaA1 ASP 196 HB2 -0.02 -0.02 0.13 -0.04 2.71 2.76 4fuaA1 ASP 196 HB3 -0.02 0.07 0.03 -0.04 2.70 2.74 4fuaA1 GLU 197 H -0.02 0.06 -0.16 -0.55 8.60 7.93 4fuaA1 GLU 197 HA -0.02 0.15 0.43 -0.75 4.29 4.10 4fuaA1 GLU 197 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 4fuaA1 GLU 197 HB3 -0.02 -0.06 0.09 -0.04 1.99 1.96 4fuaA1 GLU 197 HG2 -0.02 0.01 -0.21 -0.04 2.34 2.07 4fuaA1 GLU 197 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 4fuaA1 GLU 198 H -0.02 0.04 -0.25 -0.55 8.60 7.81 4fuaA1 GLU 198 HA -0.03 0.06 0.33 -0.75 4.29 3.89 4fuaA1 GLU 198 HB2 -0.02 -0.13 0.14 -0.04 2.09 2.04 4fuaA1 GLU 198 HB3 -0.03 0.09 -0.06 -0.04 1.99 1.96 4fuaA1 GLU 198 HG2 -0.03 -0.00 0.04 -0.04 2.34 2.31 4fuaA1 GLU 198 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 4fuaA1 ILE 199 H -0.03 0.49 -0.21 -0.55 8.25 7.94 4fuaA1 ILE 199 HA -0.06 -0.00 0.40 -0.75 4.18 3.76 4fuaA1 ILE 199 HB -0.04 0.06 0.08 -0.04 1.89 1.95 4fuaA1 ILE 199 HG12 -0.03 0.16 -0.11 -0.04 1.49 1.47 4fuaA1 ILE 199 HG13 -0.04 0.00 -0.02 -0.04 1.21 1.11 4fuaA1 ILE 199 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.64 4fuaA1 ILE 199 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.72 4fuaA1 ALA 200 H -0.03 0.44 -0.35 -0.55 8.40 7.90 4fuaA1 ALA 200 HA -0.03 0.04 0.32 -0.75 4.34 3.91 4fuaA1 ALA 200 HB3 -0.02 0.05 0.14 -0.04 1.41 1.54 4fuaA1 VAL 201 H -0.04 0.44 -0.07 -0.55 8.24 8.02 4fuaA1 VAL 201 HA -0.02 0.02 0.39 -0.75 4.13 3.77 4fuaA1 VAL 201 HB -0.04 0.15 0.19 -0.04 2.12 2.37 4fuaA1 VAL 201 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 4fuaA1 VAL 201 HG23 -0.02 0.04 0.04 -0.04 0.95 0.96 4fuaA1 VAL 202 H -0.08 0.54 -0.08 -0.55 8.24 8.07 4fuaA1 VAL 202 HA -0.09 -0.02 0.39 -0.75 4.13 3.65 4fuaA1 VAL 202 HB -0.16 0.12 0.16 -0.04 2.12 2.20 4fuaA1 VAL 202 HG13 -0.41 0.02 -0.06 -0.04 0.97 0.47 4fuaA1 VAL 202 HG23 -0.08 -0.00 0.04 -0.04 0.95 0.86 4fuaA1 LEU 203 H -0.12 0.58 -0.22 -0.55 8.37 8.06 4fuaA1 LEU 203 HA -0.18 0.00 0.44 -0.75 4.35 3.86 4fuaA1 LEU 203 HB2 -0.05 0.11 0.15 -0.04 1.64 1.81 4fuaA1 LEU 203 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.55 4fuaA1 LEU 203 HG -0.12 -0.05 -0.02 -0.04 1.64 1.41 4fuaA1 LEU 203 HD13 -0.03 -0.03 -0.12 -0.04 0.93 0.71 4fuaA1 LEU 203 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 4fuaA1 GLU 204 H -0.02 0.33 -0.33 -0.55 8.60 8.02 4fuaA1 GLU 204 HA 0.03 0.06 0.54 -0.75 4.29 4.17 4fuaA1 GLU 204 HB2 0.00 0.16 0.25 -0.04 2.09 2.46 4fuaA1 GLU 204 HB3 0.01 -0.09 0.03 -0.04 1.99 1.91 4fuaA1 GLU 204 HG2 -0.01 0.18 0.02 -0.04 2.34 2.50 4fuaA1 GLU 204 HG3 -0.00 -0.11 0.00 -0.04 2.34 2.19 4fuaA1 LYS 205 H 0.04 0.34 -0.07 -0.55 8.42 8.17 4fuaA1 LYS 205 HA 0.07 0.03 0.43 -0.75 4.32 4.10 4fuaA1 LYS 205 HB2 0.07 0.04 0.14 -0.04 1.87 2.08 4fuaA1 LYS 205 HB3 0.14 -0.07 0.01 -0.04 1.79 1.83 4fuaA1 LYS 205 HG2 0.04 -0.03 0.04 -0.04 1.46 1.47 4fuaA1 LYS 205 HG3 0.02 0.01 -0.01 -0.04 1.46 1.44 4fuaA1 LYS 205 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.57 4fuaA1 LYS 205 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 4fuaA1 LYS 205 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.93 4fuaA1 LYS 205 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 4fuaA1 PHE 206 H 0.27 0.25 -0.58 -0.55 8.34 7.72 4fuaA1 PHE 206 HA 0.04 0.04 0.36 -0.75 4.62 4.31 4fuaA1 PHE 206 HB2 0.06 0.15 0.09 -0.04 3.15 3.41 4fuaA1 PHE 206 HB3 0.07 -0.04 0.04 -0.04 3.06 3.09 4fuaA1 PHE 206 HD2 0.10 0.02 -0.20 -0.04 7.28 7.15 4fuaA1 PHE 206 HE2 0.20 -0.08 -0.11 -0.04 7.38 7.35 4fuaA1 PHE 206 HZ 0.33 -0.11 -0.10 -0.04 7.32 7.39