============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 14 1.000 51.099 16.364 46.252 -99.200 -91.000 HIS 20 0.900 55.782 26.893 42.735 -99.200 -91.000 TYR 24 0.840 53.772 23.552 39.916 -99.200 -91.000 PHE 33 1.000 39.292 21.735 31.396 -99.200 -91.000 TYR 36 0.840 43.926 13.027 27.967 -99.200 -91.000 TYR 42 0.840 32.459 14.846 33.054 -99.200 -91.000 PHE 43 1.000 35.421 21.211 34.801 -99.200 -91.000 HIS 45 0.900 29.865 24.874 35.581 -99.200 -91.000 PHE 46 1.000 34.789 25.881 35.877 -99.200 -91.000 HIS 50 0.900 47.066 30.207 28.821 -99.200 -91.000 HIS 58 0.900 37.580 23.100 39.522 -99.200 -91.000 HIS 72 0.900 43.927 14.829 57.487 -99.200 -91.000 HIS 87 0.900 34.849 15.181 42.290 -99.200 -91.000 PHE 98 1.000 37.855 10.850 39.166 -99.200 -91.000 PHE 100 1.000 41.029 10.560 29.710 -99.200 -91.000 HIS 103 0.900 49.779 11.156 30.935 -99.200 -91.000 PHE 105 1.000 49.828 16.862 40.422 -99.200 -91.000 HIS 112 0.900 56.231 23.888 35.862 -99.200 -91.000 HIS 113 0.900 59.024 21.357 40.950 -99.200 -91.000 HIS 122 0.900 56.047 7.840 36.523 -99.200 -91.000 PHE 128 1.000 48.199 11.320 46.915 -99.200 -91.000 TYR 140 0.840 30.260 6.800 39.760 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a4fA1 VAL 1 HA 0.01 0.00 0.13 -0.75 4.13 3.52 1a4fA1 VAL 1 HB 0.01 0.02 0.05 -0.04 2.12 2.16 1a4fA1 VAL 1 HG13 0.00 0.00 0.04 -0.04 0.97 0.97 1a4fA1 VAL 1 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.85 1a4fA1 LEU 2 H 0.04 0.14 0.04 -0.55 8.37 8.04 1a4fA1 LEU 2 HA 0.04 -0.27 0.46 -0.75 4.35 3.82 1a4fA1 LEU 2 HB2 0.04 0.09 -0.04 -0.04 1.64 1.69 1a4fA1 LEU 2 HB3 0.04 -0.02 0.00 -0.04 1.64 1.62 1a4fA1 LEU 2 HG 0.09 -0.05 0.01 -0.04 1.64 1.65 1a4fA1 LEU 2 HD13 0.06 0.02 -0.05 -0.04 0.93 0.93 1a4fA1 LEU 2 HD23 0.16 0.00 -0.04 -0.04 0.89 0.97 1a4fA1 SER 3 H 0.02 -0.03 0.16 -0.55 8.46 8.06 1a4fA1 SER 3 HA 0.01 0.28 0.69 -0.75 4.49 4.72 1a4fA1 SER 3 HB2 0.01 0.03 0.17 -0.04 3.95 4.12 1a4fA1 SER 3 HB3 0.01 0.14 0.05 -0.04 3.93 4.10 1a4fA1 ALA 4 H 0.01 0.24 0.19 -0.55 8.40 8.29 1a4fA1 ALA 4 HA 0.00 0.17 0.38 -0.75 4.34 4.14 1a4fA1 ALA 4 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 1a4fA1 ALA 5 H 0.01 0.10 -0.14 -0.55 8.40 7.82 1a4fA1 ALA 5 HA 0.00 0.21 0.68 -0.75 4.34 4.47 1a4fA1 ALA 5 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 1a4fA1 ASP 6 H 0.01 0.13 -0.33 -0.55 8.40 7.66 1a4fA1 ASP 6 HA 0.03 0.09 0.51 -0.75 4.63 4.51 1a4fA1 ASP 6 HB2 0.02 0.27 0.20 -0.04 2.71 3.17 1a4fA1 ASP 6 HB3 0.04 0.11 -0.04 -0.04 2.70 2.77 1a4fA1 LYS 7 H -0.00 0.24 -0.26 -0.55 8.42 7.85 1a4fA1 LYS 7 HA -0.05 0.11 0.36 -0.75 4.32 3.98 1a4fA1 LYS 7 HB2 -0.01 0.03 0.11 -0.04 1.87 1.97 1a4fA1 LYS 7 HB3 -0.03 0.05 -0.08 -0.04 1.79 1.69 1a4fA1 LYS 7 HG2 -0.02 -0.00 -0.06 -0.04 1.46 1.34 1a4fA1 LYS 7 HG3 -0.01 -0.00 -0.02 -0.04 1.46 1.38 1a4fA1 LYS 7 HD2 0.01 0.05 -0.18 -0.04 1.69 1.53 1a4fA1 LYS 7 HD3 0.00 -0.05 -0.22 -0.04 1.68 1.36 1a4fA1 LYS 7 HE2 -0.00 -0.05 -0.10 -0.04 2.99 2.79 1a4fA1 LYS 7 HE3 0.01 0.08 -0.14 -0.04 2.99 2.90 1a4fA1 THR 8 H -0.01 0.12 -0.42 -0.55 8.28 7.43 1a4fA1 THR 8 HA -0.02 0.12 0.45 -0.75 4.39 4.19 1a4fA1 THR 8 HB -0.00 0.04 0.07 -0.04 4.32 4.38 1a4fA1 THR 8 HG23 -0.01 -0.00 -0.14 -0.04 1.22 1.03 1a4fA1 ASN 9 H -0.00 0.39 -0.25 -0.55 8.53 8.12 1a4fA1 ASN 9 HA 0.01 0.04 0.48 -0.75 4.76 4.53 1a4fA1 ASN 9 HB2 0.02 0.07 0.24 -0.04 2.88 3.17 1a4fA1 ASN 9 HB3 0.03 -0.05 0.06 -0.04 2.79 2.79 1a4fA1 ASN 9 HD21 0.02 -0.09 -0.09 -0.04 7.03 6.83 1a4fA1 ASN 9 HD22 0.03 -0.03 -0.06 -0.04 7.74 7.64 1a4fA1 VAL 10 H -0.02 0.61 -0.21 -0.55 8.24 8.07 1a4fA1 VAL 10 HA 0.05 0.01 0.32 -0.75 4.13 3.76 1a4fA1 VAL 10 HB -0.23 0.08 0.09 -0.04 2.12 2.03 1a4fA1 VAL 10 HG13 -0.69 -0.00 -0.20 -0.04 0.97 0.03 1a4fA1 VAL 10 HG23 -0.06 0.04 -0.04 -0.04 0.95 0.84 1a4fA1 LYS 11 H -0.06 0.43 -0.28 -0.55 8.42 7.96 1a4fA1 LYS 11 HA -0.03 0.00 0.38 -0.75 4.32 3.92 1a4fA1 LYS 11 HB2 -0.03 0.10 0.23 -0.04 1.87 2.13 1a4fA1 LYS 11 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.70 1a4fA1 LYS 11 HG2 -0.07 -0.04 0.01 -0.04 1.46 1.32 1a4fA1 LYS 11 HG3 -0.10 0.06 0.09 -0.04 1.46 1.46 1a4fA1 LYS 11 HD2 -0.04 -0.01 -0.12 -0.04 1.69 1.47 1a4fA1 LYS 11 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.54 1a4fA1 LYS 11 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.85 1a4fA1 LYS 11 HE3 -0.08 0.06 -0.02 -0.04 2.99 2.92 1a4fA1 GLY 12 H 0.01 0.58 -0.22 -0.55 8.43 8.25 1a4fA1 GLY 12 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 1a4fA1 GLY 12 HA3 0.01 0.07 0.34 -0.51 4.01 3.92 1a4fA1 VAL 13 H 0.04 0.51 -0.05 -0.55 8.24 8.19 1a4fA1 VAL 13 HA -0.07 0.05 0.69 -0.75 4.13 4.05 1a4fA1 VAL 13 HB -0.02 0.03 0.04 -0.04 2.12 2.13 1a4fA1 VAL 13 HG13 0.06 0.04 0.01 -0.04 0.97 1.04 1a4fA1 VAL 13 HG23 -0.12 -0.02 -0.03 -0.04 0.95 0.74 1a4fA1 PHE 14 H 0.22 0.53 -0.30 -0.55 8.34 8.24 1a4fA1 PHE 14 HA 0.06 -0.01 0.45 -0.75 4.62 4.36 1a4fA1 PHE 14 HB2 -0.05 0.22 0.14 -0.04 3.15 3.41 1a4fA1 PHE 14 HB3 -0.00 -0.05 -0.00 -0.04 3.06 2.97 1a4fA1 PHE 14 HD2 0.01 0.13 0.02 -0.04 7.28 7.39 1a4fA1 PHE 14 HE2 0.16 -0.02 -0.06 -0.04 7.38 7.42 1a4fA1 PHE 14 HZ 0.24 -0.02 -0.08 -0.04 7.32 7.43 1a4fA1 SER 15 H 0.06 0.42 -0.27 -0.55 8.46 8.12 1a4fA1 SER 15 HA 0.05 0.06 0.60 -0.75 4.49 4.44 1a4fA1 SER 15 HB2 0.00 0.16 0.12 -0.04 3.95 4.20 1a4fA1 SER 15 HB3 0.00 -0.04 0.02 -0.04 3.93 3.87 1a4fA1 LYS 16 H -0.07 0.33 -0.12 -0.55 8.42 8.00 1a4fA1 LYS 16 HA -0.10 0.07 0.49 -0.75 4.32 4.03 1a4fA1 LYS 16 HB2 -0.47 0.09 0.07 -0.04 1.87 1.51 1a4fA1 LYS 16 HB3 -0.48 -0.03 0.11 -0.04 1.79 1.35 1a4fA1 LYS 16 HG2 -0.10 -0.06 0.08 -0.04 1.46 1.34 1a4fA1 LYS 16 HG3 -0.13 0.14 0.23 -0.04 1.46 1.66 1a4fA1 LYS 16 HD2 -0.09 -0.01 0.03 -0.04 1.69 1.58 1a4fA1 LYS 16 HD3 -0.24 -0.02 0.05 -0.04 1.68 1.43 1a4fA1 LYS 16 HE2 -0.11 0.00 0.03 -0.04 2.99 2.86 1a4fA1 LYS 16 HE3 -0.06 -0.00 0.01 -0.04 2.99 2.90 1a4fA1 ILE 17 H -0.07 0.16 -0.33 -0.55 8.25 7.46 1a4fA1 ILE 17 HA 0.17 0.30 1.13 -0.75 4.18 5.02 1a4fA1 ILE 17 HB 0.43 -0.07 0.02 -0.04 1.89 2.23 1a4fA1 ILE 17 HG12 -0.36 0.02 0.01 -0.04 1.49 1.12 1a4fA1 ILE 17 HG13 0.03 -0.02 -0.44 -0.04 1.21 0.74 1a4fA1 ILE 17 HG23 -0.05 0.06 -0.10 -0.04 0.93 0.81 1a4fA1 ILE 17 HD13 -0.34 -0.01 -0.09 -0.04 0.88 0.39 1a4fA1 SER 18 H 0.06 0.34 -0.27 -0.55 8.46 8.04 1a4fA1 SER 18 HA 0.13 -0.03 0.44 -0.75 4.49 4.27 1a4fA1 SER 18 HB2 0.10 0.35 0.41 -0.04 3.95 4.77 1a4fA1 SER 18 HB3 0.06 -0.02 0.04 -0.04 3.93 3.96 1a4fA1 GLY 19 H 0.08 0.19 -0.62 -0.55 8.43 7.52 1a4fA1 GLY 19 HA2 -0.05 0.11 0.57 -0.51 4.01 4.13 1a4fA1 GLY 19 HA3 -0.07 0.05 0.22 -0.51 4.01 3.69 1a4fA1 HIS 20 H 0.05 0.47 -0.24 -0.55 8.41 8.15 1a4fA1 HIS 20 HA -0.19 0.24 0.98 -0.75 4.63 4.90 1a4fA1 HIS 20 HB2 -1.43 0.00 0.18 -0.04 3.26 1.97 1a4fA1 HIS 20 HB3 -0.53 -0.11 0.18 -0.04 3.20 2.70 1a4fA1 HIS 20 HD2 -0.22 -0.04 0.00 -0.04 6.97 6.67 1a4fA1 HIS 20 HE1 0.01 0.04 -0.02 -0.04 7.75 7.73 1a4fA1 ALA 21 H -0.02 0.33 -0.12 -0.55 8.40 8.04 1a4fA1 ALA 21 HA 0.09 0.07 0.29 -0.75 4.34 4.04 1a4fA1 ALA 21 HB3 0.04 0.05 0.05 -0.04 1.41 1.52 1a4fA1 GLU 22 H -0.01 0.14 -0.21 -0.55 8.60 7.98 1a4fA1 GLU 22 HA 0.04 0.12 0.65 -0.75 4.29 4.34 1a4fA1 GLU 22 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 1a4fA1 GLU 22 HB3 -0.00 0.02 0.07 -0.04 1.99 2.04 1a4fA1 GLU 22 HG2 0.03 -0.07 -0.05 -0.04 2.34 2.21 1a4fA1 GLU 22 HG3 0.03 0.22 0.08 -0.04 2.34 2.62 1a4fA1 GLU 23 H -0.03 0.16 -0.10 -0.55 8.60 8.08 1a4fA1 GLU 23 HA 0.05 0.08 0.35 -0.75 4.29 4.02 1a4fA1 GLU 23 HB2 0.02 0.08 -0.15 -0.04 2.09 2.00 1a4fA1 GLU 23 HB3 0.05 0.01 0.09 -0.04 1.99 2.10 1a4fA1 GLU 23 HG2 -0.08 0.05 0.08 -0.04 2.34 2.35 1a4fA1 GLU 23 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 1a4fA1 TYR 24 H 0.04 0.52 -0.14 -0.55 8.29 8.15 1a4fA1 TYR 24 HA -0.02 0.08 0.48 -0.75 4.56 4.34 1a4fA1 TYR 24 HB2 0.08 0.05 -0.01 -0.04 3.06 3.14 1a4fA1 TYR 24 HB3 0.13 -0.03 -0.11 -0.04 2.98 2.92 1a4fA1 TYR 24 HD2 -0.12 -0.04 -0.15 -0.04 7.15 6.80 1a4fA1 TYR 24 HE2 -0.54 0.03 -0.06 -0.04 6.85 6.24 1a4fA1 GLY 25 H 0.16 0.71 -0.04 -0.55 8.43 8.72 1a4fA1 GLY 25 HA2 0.13 0.03 0.53 -0.51 4.01 4.19 1a4fA1 GLY 25 HA3 0.09 0.23 0.32 -0.51 4.01 4.14 1a4fA1 ALA 26 H 0.10 0.55 -0.28 -0.55 8.40 8.22 1a4fA1 ALA 26 HA 0.08 0.03 0.38 -0.75 4.34 4.08 1a4fA1 ALA 26 HB3 0.08 0.01 0.00 -0.04 1.41 1.46 1a4fA1 GLU 27 H 0.10 0.40 -0.27 -0.55 8.60 8.29 1a4fA1 GLU 27 HA 0.02 -0.00 0.48 -0.75 4.29 4.03 1a4fA1 GLU 27 HB2 0.11 0.16 0.19 -0.04 2.09 2.51 1a4fA1 GLU 27 HB3 0.08 0.08 0.12 -0.04 1.99 2.22 1a4fA1 GLU 27 HG2 0.01 -0.04 -0.08 -0.04 2.34 2.19 1a4fA1 GLU 27 HG3 0.02 -0.04 0.08 -0.04 2.34 2.35 1a4fA1 THR 28 H 0.09 0.37 -0.30 -0.55 8.28 7.89 1a4fA1 THR 28 HA 0.03 0.10 0.33 -0.75 4.39 4.09 1a4fA1 THR 28 HB 0.13 0.09 -0.22 -0.04 4.32 4.28 1a4fA1 THR 28 HG23 0.33 0.00 0.07 -0.04 1.22 1.58 1a4fA1 LEU 29 H -0.01 0.49 -0.11 -0.55 8.37 8.19 1a4fA1 LEU 29 HA -0.41 0.01 0.44 -0.75 4.35 3.64 1a4fA1 LEU 29 HB2 -0.00 0.07 0.14 -0.04 1.64 1.80 1a4fA1 LEU 29 HB3 -0.27 -0.03 -0.02 -0.04 1.64 1.28 1a4fA1 LEU 29 HG -0.00 0.15 0.11 -0.04 1.64 1.86 1a4fA1 LEU 29 HD13 0.22 -0.01 -0.09 -0.04 0.93 1.02 1a4fA1 LEU 29 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.66 1a4fA1 GLU 30 H -0.03 0.62 -0.20 -0.55 8.60 8.44 1a4fA1 GLU 30 HA 0.10 0.01 0.34 -0.75 4.29 3.99 1a4fA1 GLU 30 HB2 -0.03 0.16 0.16 -0.04 2.09 2.34 1a4fA1 GLU 30 HB3 -0.06 0.02 -0.11 -0.04 1.99 1.79 1a4fA1 GLU 30 HG2 -0.12 -0.01 0.01 -0.04 2.34 2.17 1a4fA1 GLU 30 HG3 0.07 -0.00 0.02 -0.04 2.34 2.38 1a4fA1 ARG 31 H -0.04 0.52 -0.14 -0.55 8.46 8.24 1a4fA1 ARG 31 HA -0.04 0.04 0.49 -0.75 4.34 4.08 1a4fA1 ARG 31 HB2 -0.01 0.08 0.13 -0.04 1.90 2.05 1a4fA1 ARG 31 HB3 -0.02 -0.06 0.03 -0.04 1.80 1.71 1a4fA1 ARG 31 HG2 -0.05 -0.04 0.02 -0.04 1.67 1.56 1a4fA1 ARG 31 HG3 -0.04 0.09 0.06 -0.04 1.67 1.74 1a4fA1 ARG 31 HD2 -0.03 0.04 -0.10 -0.04 3.22 3.08 1a4fA1 ARG 31 HD3 -0.05 -0.04 -0.02 -0.04 3.22 3.06 1a4fA1 MET 32 H -0.09 0.56 -0.19 -0.55 8.47 8.20 1a4fA1 MET 32 HA 0.22 -0.00 0.38 -0.75 4.52 4.36 1a4fA1 MET 32 HB2 -0.03 0.01 0.05 -0.04 2.15 2.15 1a4fA1 MET 32 HB3 -0.37 0.09 0.16 -0.04 2.03 1.87 1a4fA1 MET 32 HG2 0.06 0.03 -0.25 -0.04 2.63 2.42 1a4fA1 MET 32 HG3 0.14 -0.06 -0.10 -0.04 2.56 2.49 1a4fA1 MET 32 HE3 -0.16 0.00 -0.08 -0.04 2.10 1.82 1a4fA1 PHE 33 H -0.44 0.79 0.02 -0.55 8.34 8.16 1a4fA1 PHE 33 HA 0.07 -0.02 0.23 -0.75 4.62 4.14 1a4fA1 PHE 33 HB2 0.00 0.07 0.01 -0.04 3.15 3.19 1a4fA1 PHE 33 HB3 0.02 -0.04 0.04 -0.04 3.06 3.05 1a4fA1 PHE 33 HD2 0.02 -0.05 -0.19 -0.04 7.28 7.03 1a4fA1 PHE 33 HE2 -0.08 -0.02 -0.15 -0.04 7.38 7.09 1a4fA1 PHE 33 HZ -1.35 -0.03 -0.09 -0.04 7.32 5.81 1a4fA1 THR 34 H 0.05 0.22 -0.72 -0.55 8.28 7.28 1a4fA1 THR 34 HA 0.04 0.10 0.72 -0.75 4.39 4.49 1a4fA1 THR 34 HB -0.03 0.02 0.10 -0.04 4.32 4.37 1a4fA1 THR 34 HG23 -0.03 -0.03 -0.03 -0.04 1.22 1.09 1a4fA1 ALA 35 H -0.11 0.91 0.19 -0.55 8.40 8.85 1a4fA1 ALA 35 HA -0.26 0.08 0.66 -0.75 4.34 4.07 1a4fA1 ALA 35 HB3 -0.48 -0.03 0.09 -0.04 1.41 0.96 1a4fA1 TYR 36 H -0.06 0.54 -0.20 -0.55 8.29 8.02 1a4fA1 TYR 36 HA -0.18 0.10 0.66 -0.75 4.56 4.39 1a4fA1 TYR 36 HB2 -0.12 0.13 0.18 -0.04 3.06 3.22 1a4fA1 TYR 36 HB3 -0.42 -0.11 0.12 -0.04 2.98 2.53 1a4fA1 TYR 36 HD2 -0.43 0.02 0.02 -0.04 7.15 6.72 1a4fA1 TYR 36 HE2 -0.12 0.00 -0.03 -0.04 6.85 6.66 1a4fA1 PRO 37 HA 0.14 0.25 0.41 -0.51 4.44 4.72 1a4fA1 PRO 37 HB2 0.05 -0.03 -0.04 -0.04 2.28 2.21 1a4fA1 PRO 37 HB3 0.05 0.05 0.13 -0.04 2.02 2.20 1a4fA1 PRO 37 HG2 0.00 -0.01 0.03 -0.04 2.03 2.02 1a4fA1 PRO 37 HG3 0.01 0.21 0.04 -0.04 2.03 2.24 1a4fA1 PRO 37 HD2 -0.00 0.04 0.07 -0.04 3.68 3.75 1a4fA1 PRO 37 HD3 -0.06 0.28 -0.56 -0.04 3.65 3.27 1a4fA1 GLN 38 H 0.11 0.12 -0.43 -0.55 8.47 7.73 1a4fA1 GLN 38 HA 0.10 0.09 0.41 -0.75 4.36 4.21 1a4fA1 GLN 38 HB2 0.12 0.02 0.08 -0.04 2.15 2.34 1a4fA1 GLN 38 HB3 0.09 0.02 0.05 -0.04 2.02 2.14 1a4fA1 GLN 38 HG2 0.23 0.06 -0.18 -0.04 2.40 2.47 1a4fA1 GLN 38 HG3 0.21 0.00 -0.06 -0.04 2.39 2.50 1a4fA1 GLN 38 HE21 0.01 0.04 0.00 -0.04 6.97 6.98 1a4fA1 GLN 38 HE22 0.29 -0.02 -0.05 -0.04 7.69 7.87 1a4fA1 THR 39 H 0.25 0.68 -0.25 -0.55 8.28 8.41 1a4fA1 THR 39 HA 0.42 0.08 0.44 -0.75 4.39 4.57 1a4fA1 THR 39 HB 0.34 -0.06 0.01 -0.04 4.32 4.57 1a4fA1 THR 39 HG23 0.31 -0.01 0.00 -0.04 1.22 1.48 1a4fA1 LYS 40 H 0.24 0.48 -0.35 -0.55 8.42 8.24 1a4fA1 LYS 40 HA 0.08 0.02 0.28 -0.75 4.32 3.95 1a4fA1 LYS 40 HB2 0.05 0.14 0.06 -0.04 1.87 2.09 1a4fA1 LYS 40 HB3 -0.05 -0.03 0.00 -0.04 1.79 1.67 1a4fA1 LYS 40 HG2 -0.19 -0.07 0.06 -0.04 1.46 1.22 1a4fA1 LYS 40 HG3 0.15 0.04 0.14 -0.04 1.46 1.76 1a4fA1 LYS 40 HD2 0.02 0.03 0.06 -0.04 1.69 1.76 1a4fA1 LYS 40 HD3 -0.05 -0.06 0.02 -0.04 1.68 1.55 1a4fA1 LYS 40 HE2 0.04 0.00 0.03 -0.04 2.99 3.02 1a4fA1 LYS 40 HE3 0.06 0.07 0.11 -0.04 2.99 3.19 1a4fA1 THR 41 H 0.12 0.29 -0.46 -0.55 8.28 7.68 1a4fA1 THR 41 HA -0.05 0.02 0.36 -0.75 4.39 3.96 1a4fA1 THR 41 HB 0.01 0.26 0.12 -0.04 4.32 4.66 1a4fA1 THR 41 HG23 -0.38 -0.02 -0.08 -0.04 1.22 0.70 1a4fA1 TYR 42 H 0.25 0.37 -0.40 -0.55 8.29 7.96 1a4fA1 TYR 42 HA -0.15 0.14 0.61 -0.75 4.56 4.41 1a4fA1 TYR 42 HB2 -0.12 0.13 0.05 -0.04 3.06 3.08 1a4fA1 TYR 42 HB3 -0.51 -0.05 0.07 -0.04 2.98 2.45 1a4fA1 TYR 42 HD2 -0.02 0.08 0.04 -0.04 7.15 7.21 1a4fA1 TYR 42 HE2 0.02 0.09 -0.06 -0.04 6.85 6.85 1a4fA1 PHE 43 H 0.10 0.49 -0.37 -0.55 8.34 8.00 1a4fA1 PHE 43 HA -0.21 0.13 0.72 -0.75 4.62 4.50 1a4fA1 PHE 43 HB2 -0.39 0.11 0.09 -0.04 3.15 2.92 1a4fA1 PHE 43 HB3 -0.76 -0.12 0.08 -0.04 3.06 2.21 1a4fA1 PHE 43 HD2 -1.15 0.03 -0.09 -0.04 7.28 6.03 1a4fA1 PHE 43 HE2 -0.33 -0.01 -0.09 -0.04 7.38 6.91 1a4fA1 PHE 43 HZ 0.03 -0.03 -0.09 -0.04 7.32 7.20 1a4fA1 PRO 44 HA 0.03 0.10 0.48 -0.51 4.44 4.55 1a4fA1 PRO 44 HB2 0.03 -0.01 -0.00 -0.04 2.28 2.26 1a4fA1 PRO 44 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 1a4fA1 PRO 44 HG2 0.10 -0.08 0.01 -0.04 2.03 2.01 1a4fA1 PRO 44 HG3 -0.03 0.09 0.00 -0.04 2.03 2.05 1a4fA1 PRO 44 HD2 0.02 0.26 -0.40 -0.04 3.68 3.52 1a4fA1 PRO 44 HD3 -0.05 0.36 -0.35 -0.04 3.65 3.57 1a4fA1 HIS 45 H 0.53 0.11 -0.34 -0.55 8.41 8.17 1a4fA1 HIS 45 HA 0.07 0.15 0.59 -0.75 4.63 4.68 1a4fA1 HIS 45 HB2 0.11 -0.04 0.14 -0.04 3.26 3.44 1a4fA1 HIS 45 HB3 0.05 0.01 0.03 -0.04 3.20 3.25 1a4fA1 HIS 45 HD2 0.19 -0.03 -0.04 -0.04 6.97 7.04 1a4fA1 HIS 45 HE1 -0.32 0.16 0.05 -0.04 7.75 7.60 1a4fA1 PHE 46 H 0.08 0.61 -0.37 -0.55 8.34 8.11 1a4fA1 PHE 46 HA -0.14 0.13 0.82 -0.75 4.62 4.68 1a4fA1 PHE 46 HB2 -0.13 0.16 -0.07 -0.04 3.15 3.08 1a4fA1 PHE 46 HB3 -0.15 0.01 -0.30 -0.04 3.06 2.58 1a4fA1 PHE 46 HD2 -0.43 0.03 -0.26 -0.04 7.28 6.58 1a4fA1 PHE 46 HE2 -0.15 -0.00 -0.12 -0.04 7.38 7.07 1a4fA1 PHE 46 HZ -0.10 0.00 -0.06 -0.04 7.32 7.12 1a4fA1 ASP 47 H -0.03 0.05 0.15 -0.55 8.40 8.03 1a4fA1 ASP 47 HA 0.01 0.17 0.57 -0.75 4.63 4.63 1a4fA1 ASP 47 HB2 -0.02 0.09 0.13 -0.04 2.71 2.87 1a4fA1 ASP 47 HB3 -0.04 -0.16 0.26 -0.04 2.70 2.71 1a4fA1 LEU 48 H -0.02 0.24 0.11 -0.55 8.37 8.15 1a4fA1 LEU 48 HA -0.04 0.15 0.77 -0.75 4.35 4.48 1a4fA1 LEU 48 HB2 -0.09 0.08 0.10 -0.04 1.64 1.68 1a4fA1 LEU 48 HB3 -0.13 0.01 0.14 -0.04 1.64 1.62 1a4fA1 LEU 48 HG -0.76 -0.03 0.01 -0.04 1.64 0.82 1a4fA1 LEU 48 HD13 -0.38 -0.02 -0.24 -0.04 0.93 0.24 1a4fA1 LEU 48 HD23 -0.24 0.05 0.01 -0.04 0.89 0.66 1a4fA1 GLN 49 H 0.01 0.03 -0.33 -0.55 8.47 7.63 1a4fA1 GLN 49 HA 0.05 0.13 0.53 -0.75 4.36 4.31 1a4fA1 GLN 49 HB2 0.04 0.02 0.13 -0.04 2.15 2.30 1a4fA1 GLN 49 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 1a4fA1 GLN 49 HG2 0.01 -0.11 -0.00 -0.04 2.40 2.25 1a4fA1 GLN 49 HG3 0.02 0.16 -0.08 -0.04 2.39 2.45 1a4fA1 GLN 49 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 1a4fA1 GLN 49 HE22 0.00 -0.06 0.00 -0.04 7.69 7.60 1a4fA1 HIS 50 H 0.13 0.12 0.15 -0.55 8.41 8.27 1a4fA1 HIS 50 HA 0.05 0.05 0.37 -0.75 4.63 4.34 1a4fA1 HIS 50 HB2 0.03 0.05 0.14 -0.04 3.26 3.44 1a4fA1 HIS 50 HB3 0.02 -0.01 0.09 -0.04 3.20 3.26 1a4fA1 HIS 50 HD2 0.02 0.01 -0.01 -0.04 6.97 6.95 1a4fA1 HIS 50 HE1 0.03 0.00 -0.02 -0.04 7.75 7.72 1a4fA1 GLY 51 H 0.39 0.11 0.21 -0.55 8.43 8.59 1a4fA1 GLY 51 HA2 0.17 -0.00 0.29 -0.51 4.01 3.96 1a4fA1 GLY 51 HA3 0.01 0.04 0.26 -0.51 4.01 3.81 1a4fA1 SER 52 H 0.08 0.68 -0.21 -0.55 8.46 8.47 1a4fA1 SER 52 HA -0.00 0.04 0.34 -0.75 4.49 4.12 1a4fA1 SER 52 HB2 -0.02 -0.08 0.18 -0.04 3.95 3.99 1a4fA1 SER 52 HB3 0.02 0.14 0.09 -0.04 3.93 4.14 1a4fA1 ALA 53 H -0.03 0.16 0.23 -0.55 8.40 8.21 1a4fA1 ALA 53 HA -0.01 0.15 0.73 -0.75 4.34 4.46 1a4fA1 ALA 53 HB3 -0.02 0.04 0.13 -0.04 1.41 1.51 1a4fA1 GLN 54 H -0.12 0.08 -0.11 -0.55 8.47 7.77 1a4fA1 GLN 54 HA -0.24 0.17 0.66 -0.75 4.36 4.20 1a4fA1 GLN 54 HB2 -0.65 0.05 0.08 -0.04 2.15 1.59 1a4fA1 GLN 54 HB3 -1.08 0.08 0.07 -0.04 2.02 1.05 1a4fA1 GLN 54 HG2 -0.24 0.07 0.04 -0.04 2.40 2.22 1a4fA1 GLN 54 HG3 -0.19 -0.09 0.13 -0.04 2.39 2.19 1a4fA1 GLN 54 HE21 -0.09 0.24 0.09 -0.04 6.97 7.17 1a4fA1 GLN 54 HE22 -0.30 -0.01 0.03 -0.04 7.69 7.37 1a4fA1 ILE 55 H -0.06 0.14 -0.20 -0.55 8.25 7.59 1a4fA1 ILE 55 HA 0.19 0.07 0.38 -0.75 4.18 4.06 1a4fA1 ILE 55 HB 0.09 0.13 0.06 -0.04 1.89 2.12 1a4fA1 ILE 55 HG12 0.29 0.01 -0.04 -0.04 1.49 1.71 1a4fA1 ILE 55 HG13 0.09 -0.01 0.02 -0.04 1.21 1.27 1a4fA1 ILE 55 HG23 0.15 -0.01 -0.05 -0.04 0.93 0.98 1a4fA1 ILE 55 HD13 0.14 0.02 -0.11 -0.04 0.88 0.90 1a4fA1 LYS 56 H 0.03 0.33 -0.26 -0.55 8.42 7.97 1a4fA1 LYS 56 HA 0.06 0.03 0.20 -0.75 4.32 3.86 1a4fA1 LYS 56 HB2 0.02 0.04 0.11 -0.04 1.87 2.00 1a4fA1 LYS 56 HB3 0.03 -0.01 -0.16 -0.04 1.79 1.60 1a4fA1 LYS 56 HG2 0.05 -0.03 -0.01 -0.04 1.46 1.43 1a4fA1 LYS 56 HG3 0.06 -0.00 0.02 -0.04 1.46 1.49 1a4fA1 LYS 56 HD2 0.02 0.04 0.01 -0.04 1.69 1.71 1a4fA1 LYS 56 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1a4fA1 LYS 56 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 1a4fA1 LYS 56 HE3 0.05 -0.03 0.00 -0.04 2.99 2.97 1a4fA1 ALA 57 H 0.01 0.37 -0.34 -0.55 8.40 7.90 1a4fA1 ALA 57 HA 0.03 0.04 0.61 -0.75 4.34 4.27 1a4fA1 ALA 57 HB3 0.00 0.06 0.10 -0.04 1.41 1.53 1a4fA1 HIS 58 H 0.17 0.57 -0.13 -0.55 8.41 8.47 1a4fA1 HIS 58 HA 0.16 0.05 0.58 -0.75 4.63 4.67 1a4fA1 HIS 58 HB2 0.26 0.11 0.08 -0.04 3.26 3.68 1a4fA1 HIS 58 HB3 0.22 0.01 0.11 -0.04 3.20 3.50 1a4fA1 HIS 58 HD2 0.17 -0.01 -0.14 -0.04 6.97 6.95 1a4fA1 HIS 58 HE1 0.28 0.02 -0.04 -0.04 7.75 7.97 1a4fA1 GLY 59 H 0.16 0.87 -0.03 -0.55 8.43 8.88 1a4fA1 GLY 59 HA2 0.05 0.02 0.21 -0.51 4.01 3.78 1a4fA1 GLY 59 HA3 0.08 0.05 -0.02 -0.51 4.01 3.61 1a4fA1 LYS 60 H 0.04 0.57 -0.27 -0.55 8.42 8.21 1a4fA1 LYS 60 HA 0.03 -0.04 0.18 -0.75 4.32 3.74 1a4fA1 LYS 60 HB2 0.03 -0.05 0.10 -0.04 1.87 1.91 1a4fA1 LYS 60 HB3 0.03 0.13 0.12 -0.04 1.79 2.02 1a4fA1 LYS 60 HG2 0.02 0.04 -0.35 -0.04 1.46 1.13 1a4fA1 LYS 60 HG3 0.02 -0.11 -0.05 -0.04 1.46 1.28 1a4fA1 LYS 60 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 1a4fA1 LYS 60 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1a4fA1 LYS 60 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.89 1a4fA1 LYS 60 HE3 0.02 0.09 0.02 -0.04 2.99 3.08 1a4fA1 LYS 61 H -0.02 0.42 -0.35 -0.55 8.42 7.92 1a4fA1 LYS 61 HA 0.01 0.03 0.62 -0.75 4.32 4.22 1a4fA1 LYS 61 HB2 -0.06 0.01 0.01 -0.04 1.87 1.78 1a4fA1 LYS 61 HB3 0.02 -0.06 0.12 -0.04 1.79 1.82 1a4fA1 LYS 61 HG2 0.03 0.34 0.21 -0.04 1.46 2.00 1a4fA1 LYS 61 HG3 0.06 -0.07 0.10 -0.04 1.46 1.51 1a4fA1 LYS 61 HD2 0.05 -0.04 0.02 -0.04 1.69 1.68 1a4fA1 LYS 61 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 1a4fA1 LYS 61 HE2 0.08 -0.01 -0.03 -0.04 2.99 2.99 1a4fA1 LYS 61 HE3 0.11 -0.01 -0.02 -0.04 2.99 3.04 1a4fA1 VAL 62 H -0.13 0.74 -0.09 -0.55 8.24 8.21 1a4fA1 VAL 62 HA -0.04 0.01 0.41 -0.75 4.13 3.76 1a4fA1 VAL 62 HB -0.05 0.09 0.19 -0.04 2.12 2.31 1a4fA1 VAL 62 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.78 1a4fA1 VAL 62 HG23 -0.15 0.03 -0.05 -0.04 0.95 0.74 1a4fA1 VAL 63 H 0.01 0.58 0.03 -0.55 8.24 8.31 1a4fA1 VAL 63 HA 0.01 0.07 0.61 -0.75 4.13 4.07 1a4fA1 VAL 63 HB 0.04 -0.02 0.07 -0.04 2.12 2.18 1a4fA1 VAL 63 HG13 0.09 0.02 0.15 -0.04 0.97 1.19 1a4fA1 VAL 63 HG23 0.18 -0.01 -0.04 -0.04 0.95 1.04 1a4fA1 ALA 64 H 0.03 0.45 -0.31 -0.55 8.40 8.03 1a4fA1 ALA 64 HA 0.07 -0.00 0.54 -0.75 4.34 4.19 1a4fA1 ALA 64 HB3 0.03 0.06 0.12 -0.04 1.41 1.58 1a4fA1 ALA 65 H 0.02 0.45 -0.25 -0.55 8.40 8.08 1a4fA1 ALA 65 HA 0.03 0.05 0.45 -0.75 4.34 4.11 1a4fA1 ALA 65 HB3 0.01 0.06 0.11 -0.04 1.41 1.55 1a4fA1 LEU 66 H 0.04 0.28 -0.33 -0.55 8.37 7.82 1a4fA1 LEU 66 HA 0.04 0.05 0.44 -0.75 4.35 4.12 1a4fA1 LEU 66 HB2 0.13 0.14 0.21 -0.04 1.64 2.08 1a4fA1 LEU 66 HB3 0.23 -0.03 0.01 -0.04 1.64 1.80 1a4fA1 LEU 66 HG -0.06 0.16 -0.02 -0.04 1.64 1.67 1a4fA1 LEU 66 HD13 -0.35 -0.02 -0.07 -0.04 0.93 0.44 1a4fA1 LEU 66 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1a4fA1 VAL 67 H 0.11 0.67 0.03 -0.55 8.24 8.50 1a4fA1 VAL 67 HA -0.12 0.00 0.37 -0.75 4.13 3.62 1a4fA1 VAL 67 HB 0.08 0.09 0.23 -0.04 2.12 2.49 1a4fA1 VAL 67 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.90 1a4fA1 VAL 67 HG23 0.28 0.04 0.10 -0.04 0.95 1.33 1a4fA1 GLU 68 H 0.03 0.46 -0.53 -0.55 8.60 8.02 1a4fA1 GLU 68 HA 0.05 0.00 0.41 -0.75 4.29 3.99 1a4fA1 GLU 68 HB2 0.05 0.03 0.12 -0.04 2.09 2.24 1a4fA1 GLU 68 HB3 0.04 0.13 0.12 -0.04 1.99 2.24 1a4fA1 GLU 68 HG2 0.04 0.00 0.02 -0.04 2.34 2.37 1a4fA1 GLU 68 HG3 0.09 -0.01 -0.11 -0.04 2.34 2.28 1a4fA1 ALA 69 H 0.04 0.42 -0.34 -0.55 8.40 7.98 1a4fA1 ALA 69 HA 0.09 0.08 0.63 -0.75 4.34 4.39 1a4fA1 ALA 69 HB3 0.06 -0.00 0.03 -0.04 1.41 1.46 1a4fA1 VAL 70 H -0.06 0.46 -0.23 -0.55 8.24 7.85 1a4fA1 VAL 70 HA -0.31 -0.01 0.44 -0.75 4.13 3.50 1a4fA1 VAL 70 HB -0.28 0.17 0.18 -0.04 2.12 2.15 1a4fA1 VAL 70 HG13 -0.25 -0.02 -0.18 -0.04 0.97 0.48 1a4fA1 VAL 70 HG23 -1.22 0.02 -0.08 -0.04 0.95 -0.38 1a4fA1 ASN 71 H -0.09 0.57 -0.19 -0.55 8.53 8.28 1a4fA1 ASN 71 HA -0.15 0.02 0.34 -0.75 4.76 4.21 1a4fA1 ASN 71 HB2 -0.09 0.10 0.10 -0.04 2.88 2.94 1a4fA1 ASN 71 HB3 -0.29 -0.05 0.08 -0.04 2.79 2.48 1a4fA1 ASN 71 HD21 -0.02 -0.05 -0.02 -0.04 7.03 6.90 1a4fA1 ASN 71 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.64 1a4fA1 HIS 72 H 0.02 0.30 -0.71 -0.55 8.41 7.48 1a4fA1 HIS 72 HA -0.01 0.16 0.77 -0.75 4.63 4.80 1a4fA1 HIS 72 HB2 -0.00 0.16 0.06 -0.04 3.26 3.43 1a4fA1 HIS 72 HB3 -0.00 -0.07 0.15 -0.04 3.20 3.24 1a4fA1 HIS 72 HD2 -0.01 -0.06 0.04 -0.04 6.97 6.90 1a4fA1 HIS 72 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.65 1a4fA1 ILE 73 H -0.01 0.40 -0.27 -0.55 8.25 7.82 1a4fA1 ILE 73 HA 0.09 0.09 0.26 -0.75 4.18 3.87 1a4fA1 ILE 73 HB -0.05 0.60 0.27 -0.04 1.89 2.68 1a4fA1 ILE 73 HG12 0.04 -0.07 0.04 -0.04 1.49 1.46 1a4fA1 ILE 73 HG13 0.18 -0.02 0.10 -0.04 1.21 1.43 1a4fA1 ILE 73 HG23 -0.03 -0.04 -0.10 -0.04 0.93 0.72 1a4fA1 ILE 73 HD13 -0.26 -0.02 0.08 -0.04 0.88 0.64 1a4fA1 ASP 74 H 0.04 0.07 -0.69 -0.55 8.40 7.26 1a4fA1 ASP 74 HA 0.02 0.10 0.47 -0.75 4.63 4.46 1a4fA1 ASP 74 HB2 0.03 0.02 -0.03 -0.04 2.71 2.69 1a4fA1 ASP 74 HB3 0.02 0.01 0.05 -0.04 2.70 2.73 1a4fA1 ASP 75 H 0.06 0.94 -0.09 -0.55 8.40 8.77 1a4fA1 ASP 75 HA 0.01 0.03 0.53 -0.75 4.63 4.44 1a4fA1 ASP 75 HB2 0.01 0.24 0.11 -0.04 2.71 3.02 1a4fA1 ASP 75 HB3 0.02 0.02 0.02 -0.04 2.70 2.72 1a4fA1 ILE 76 H 0.02 0.25 -0.04 -0.55 8.25 7.92 1a4fA1 ILE 76 HA 0.03 0.14 0.36 -0.75 4.18 3.95 1a4fA1 ILE 76 HB -0.02 -0.01 0.04 -0.04 1.89 1.86 1a4fA1 ILE 76 HG12 0.10 0.10 -0.07 -0.04 1.49 1.58 1a4fA1 ILE 76 HG13 0.07 0.04 -0.05 -0.04 1.21 1.24 1a4fA1 ILE 76 HG23 -0.09 -0.00 -0.18 -0.04 0.93 0.61 1a4fA1 ILE 76 HD13 0.10 -0.01 -0.03 -0.04 0.88 0.90 1a4fA1 ALA 77 H -0.03 0.11 -0.11 -0.55 8.40 7.83 1a4fA1 ALA 77 HA -0.06 0.09 0.30 -0.75 4.34 3.92 1a4fA1 ALA 77 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 1a4fA1 GLY 78 H -0.03 0.06 -0.20 -0.55 8.43 7.72 1a4fA1 GLY 78 HA2 -0.04 0.05 0.46 -0.51 4.01 3.97 1a4fA1 GLY 78 HA3 -0.04 0.08 0.28 -0.51 4.01 3.82 1a4fA1 ALA 79 H -0.04 0.55 -0.09 -0.55 8.40 8.28 1a4fA1 ALA 79 HA -0.13 0.02 0.40 -0.75 4.34 3.89 1a4fA1 ALA 79 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 1a4fA1 LEU 80 H -0.04 0.32 -0.71 -0.55 8.37 7.40 1a4fA1 LEU 80 HA -0.02 0.15 0.91 -0.75 4.35 4.63 1a4fA1 LEU 80 HB2 -0.05 0.19 0.03 -0.04 1.64 1.77 1a4fA1 LEU 80 HB3 -0.04 -0.16 0.14 -0.04 1.64 1.54 1a4fA1 LEU 80 HG -0.02 0.05 -0.23 -0.04 1.64 1.40 1a4fA1 LEU 80 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 1a4fA1 LEU 80 HD23 -0.00 0.08 -0.02 -0.04 0.89 0.91 1a4fA1 SER 81 H -0.03 0.40 -0.01 -0.55 8.46 8.27 1a4fA1 SER 81 HA -0.03 0.05 0.35 -0.75 4.49 4.11 1a4fA1 SER 81 HB2 -0.03 -0.04 0.09 -0.04 3.95 3.92 1a4fA1 SER 81 HB3 -0.03 0.11 0.16 -0.04 3.93 4.13 1a4fA1 LYS 82 H -0.01 0.16 -0.38 -0.55 8.42 7.63 1a4fA1 LYS 82 HA -0.00 0.16 0.77 -0.75 4.32 4.50 1a4fA1 LYS 82 HB2 0.00 0.03 0.13 -0.04 1.87 1.99 1a4fA1 LYS 82 HB3 -0.00 0.01 0.01 -0.04 1.79 1.77 1a4fA1 LYS 82 HG2 0.00 0.03 -0.00 -0.04 1.46 1.45 1a4fA1 LYS 82 HG3 0.02 0.01 -0.06 -0.04 1.46 1.39 1a4fA1 LYS 82 HD2 0.01 0.02 -0.02 -0.04 1.69 1.67 1a4fA1 LYS 82 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1a4fA1 LYS 82 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1a4fA1 LYS 82 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1a4fA1 LEU 83 H 0.02 0.29 -0.09 -0.55 8.37 8.05 1a4fA1 LEU 83 HA 0.13 0.07 0.52 -0.75 4.35 4.32 1a4fA1 LEU 83 HB2 0.03 0.26 0.18 -0.04 1.64 2.07 1a4fA1 LEU 83 HB3 0.11 -0.00 0.00 -0.04 1.64 1.71 1a4fA1 LEU 83 HG 0.05 -0.03 0.04 -0.04 1.64 1.66 1a4fA1 LEU 83 HD13 0.05 0.02 0.02 -0.04 0.93 0.97 1a4fA1 LEU 83 HD23 0.18 -0.00 -0.01 -0.04 0.89 1.02 1a4fA1 SER 84 H -0.00 0.32 -0.14 -0.55 8.46 8.09 1a4fA1 SER 84 HA -0.02 0.13 0.46 -0.75 4.49 4.30 1a4fA1 SER 84 HB2 -0.06 0.02 -0.14 -0.04 3.95 3.73 1a4fA1 SER 84 HB3 -0.10 0.06 0.05 -0.04 3.93 3.89 1a4fA1 ASP 85 H -0.01 0.25 -0.43 -0.55 8.40 7.67 1a4fA1 ASP 85 HA -0.05 0.07 0.59 -0.75 4.63 4.49 1a4fA1 ASP 85 HB2 -0.02 0.05 0.03 -0.04 2.71 2.73 1a4fA1 ASP 85 HB3 -0.03 -0.01 0.10 -0.04 2.70 2.72 1a4fA1 LEU 86 H 0.01 0.43 -0.13 -0.55 8.37 8.13 1a4fA1 LEU 86 HA -0.05 0.01 0.52 -0.75 4.35 4.07 1a4fA1 LEU 86 HB2 -0.04 0.05 0.16 -0.04 1.64 1.78 1a4fA1 LEU 86 HB3 -0.06 0.07 0.20 -0.04 1.64 1.81 1a4fA1 LEU 86 HG -0.34 0.01 -0.24 -0.04 1.64 1.03 1a4fA1 LEU 86 HD13 -0.07 -0.01 0.05 -0.04 0.93 0.86 1a4fA1 LEU 86 HD23 -0.11 -0.00 -0.01 -0.04 0.89 0.73 1a4fA1 HIS 87 H 0.15 0.55 -0.14 -0.55 8.41 8.42 1a4fA1 HIS 87 HA 0.03 0.02 0.55 -0.75 4.63 4.48 1a4fA1 HIS 87 HB2 0.06 0.27 0.18 -0.04 3.26 3.74 1a4fA1 HIS 87 HB3 0.22 -0.05 0.06 -0.04 3.20 3.38 1a4fA1 HIS 87 HD2 0.02 -0.02 -0.03 -0.04 6.97 6.90 1a4fA1 HIS 87 HE1 0.07 -0.06 0.02 -0.04 7.75 7.73 1a4fA1 ALA 88 H -0.07 0.31 -0.14 -0.55 8.40 7.95 1a4fA1 ALA 88 HA -0.64 0.13 0.54 -0.75 4.34 3.62 1a4fA1 ALA 88 HB3 -0.52 0.02 -0.07 -0.04 1.41 0.79 1a4fA1 GLN 89 H -0.10 0.18 0.04 -0.55 8.47 8.04 1a4fA1 GLN 89 HA 0.02 0.25 0.90 -0.75 4.36 4.78 1a4fA1 GLN 89 HB2 -0.06 -0.09 0.16 -0.04 2.15 2.12 1a4fA1 GLN 89 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.06 1a4fA1 GLN 89 HG2 -0.01 -0.07 0.02 -0.04 2.40 2.30 1a4fA1 GLN 89 HG3 0.02 0.04 0.09 -0.04 2.39 2.50 1a4fA1 GLN 89 HE21 -0.02 -0.01 0.03 -0.04 6.97 6.93 1a4fA1 GLN 89 HE22 -0.03 -0.07 0.03 -0.04 7.69 7.58 1a4fA1 LYS 90 H -0.02 0.42 0.12 -0.55 8.42 8.38 1a4fA1 LYS 90 HA -0.00 0.05 0.53 -0.75 4.32 4.15 1a4fA1 LYS 90 HB2 -0.03 -0.07 0.14 -0.04 1.87 1.87 1a4fA1 LYS 90 HB3 -0.04 0.11 0.28 -0.04 1.79 2.10 1a4fA1 LYS 90 HG2 -0.02 0.04 0.01 -0.04 1.46 1.44 1a4fA1 LYS 90 HG3 -0.02 -0.05 0.03 -0.04 1.46 1.37 1a4fA1 LYS 90 HD2 -0.03 -0.06 0.01 -0.04 1.69 1.58 1a4fA1 LYS 90 HD3 -0.05 0.03 0.01 -0.04 1.68 1.63 1a4fA1 LYS 90 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 1a4fA1 LYS 90 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.87 1a4fA1 LEU 91 H -0.02 0.72 0.16 -0.55 8.37 8.69 1a4fA1 LEU 91 HA 0.01 0.09 0.43 -0.75 4.35 4.13 1a4fA1 LEU 91 HB2 -0.02 -0.00 0.18 -0.04 1.64 1.75 1a4fA1 LEU 91 HB3 0.02 -0.04 0.05 -0.04 1.64 1.63 1a4fA1 LEU 91 HG -0.11 0.03 0.04 -0.04 1.64 1.55 1a4fA1 LEU 91 HD13 -0.24 -0.03 -0.06 -0.04 0.93 0.57 1a4fA1 LEU 91 HD23 -0.07 0.00 -0.03 -0.04 0.89 0.75 1a4fA1 ARG 92 H 0.10 -0.03 -0.76 -0.55 8.46 7.22 1a4fA1 ARG 92 HA 0.42 0.23 0.20 -0.75 4.34 4.44 1a4fA1 ARG 92 HB2 0.11 0.06 -0.51 -0.04 1.90 1.52 1a4fA1 ARG 92 HB3 0.15 -0.08 0.29 -0.04 1.80 2.12 1a4fA1 ARG 92 HG2 0.09 -0.13 0.03 -0.04 1.67 1.62 1a4fA1 ARG 92 HG3 0.30 0.10 0.05 -0.04 1.67 2.08 1a4fA1 ARG 92 HD2 0.10 0.13 -0.20 -0.04 3.22 3.20 1a4fA1 ARG 92 HD3 0.08 -0.13 -0.01 -0.04 3.22 3.11 1a4fA1 VAL 93 H 0.25 0.68 0.10 -0.55 8.24 8.72 1a4fA1 VAL 93 HA 0.15 0.05 0.35 -0.75 4.13 3.92 1a4fA1 VAL 93 HB 0.23 0.00 -0.01 -0.04 2.12 2.31 1a4fA1 VAL 93 HG13 -0.60 0.01 -0.13 -0.04 0.97 0.21 1a4fA1 VAL 93 HG23 -0.08 0.01 -0.05 -0.04 0.95 0.79 1a4fA1 ASP 94 H 0.16 0.09 0.20 -0.55 8.40 8.30 1a4fA1 ASP 94 HA 0.02 0.17 0.51 -0.75 4.63 4.58 1a4fA1 ASP 94 HB2 0.10 0.14 0.17 -0.04 2.71 3.08 1a4fA1 ASP 94 HB3 0.07 -0.10 0.17 -0.04 2.70 2.80 1a4fA1 PRO 95 HA 0.37 0.12 0.30 -0.51 4.44 4.72 1a4fA1 PRO 95 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.21 1a4fA1 PRO 95 HB3 0.04 0.05 0.03 -0.04 2.02 2.10 1a4fA1 PRO 95 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 1a4fA1 PRO 95 HG3 0.16 0.15 0.08 -0.04 2.03 2.38 1a4fA1 PRO 95 HD2 -0.02 0.05 0.21 -0.04 3.68 3.87 1a4fA1 PRO 95 HD3 -0.00 0.33 0.29 -0.04 3.65 4.22 1a4fA1 VAL 96 H -0.06 0.17 -0.30 -0.55 8.24 7.50 1a4fA1 VAL 96 HA -0.20 0.09 0.34 -0.75 4.13 3.61 1a4fA1 VAL 96 HB -0.32 0.00 0.07 -0.04 2.12 1.83 1a4fA1 VAL 96 HG13 -0.06 0.02 0.00 -0.04 0.97 0.89 1a4fA1 VAL 96 HG23 -0.21 0.01 -0.16 -0.04 0.95 0.54 1a4fA1 ASN 97 H -0.23 0.50 -0.29 -0.55 8.53 7.96 1a4fA1 ASN 97 HA -0.66 0.02 0.38 -0.75 4.76 3.75 1a4fA1 ASN 97 HB2 -0.43 0.20 0.01 -0.04 2.88 2.61 1a4fA1 ASN 97 HB3 -0.29 -0.04 0.01 -0.04 2.79 2.44 1a4fA1 ASN 97 HD21 0.16 -0.01 0.02 -0.04 7.03 7.16 1a4fA1 ASN 97 HD22 -0.11 0.28 0.13 -0.04 7.74 7.99 1a4fA1 PHE 98 H -0.02 0.39 -0.35 -0.55 8.34 7.81 1a4fA1 PHE 98 HA -0.11 0.09 0.42 -0.75 4.62 4.27 1a4fA1 PHE 98 HB2 -0.11 0.14 -0.02 -0.04 3.15 3.12 1a4fA1 PHE 98 HB3 -0.10 -0.06 -0.02 -0.04 3.06 2.84 1a4fA1 PHE 98 HD2 -0.11 -0.04 -0.02 -0.04 7.28 7.07 1a4fA1 PHE 98 HE2 -0.17 0.06 -0.17 -0.04 7.38 7.05 1a4fA1 PHE 98 HZ -0.11 0.06 -0.11 -0.04 7.32 7.12 1a4fA1 LYS 99 H -0.18 0.39 -0.36 -0.55 8.42 7.72 1a4fA1 LYS 99 HA 0.03 0.06 0.55 -0.75 4.32 4.21 1a4fA1 LYS 99 HB2 -0.13 0.07 0.00 -0.04 1.87 1.78 1a4fA1 LYS 99 HB3 -0.00 -0.03 0.07 -0.04 1.79 1.78 1a4fA1 LYS 99 HG2 -0.02 -0.04 -0.05 -0.04 1.46 1.31 1a4fA1 LYS 99 HG3 -0.14 0.10 0.09 -0.04 1.46 1.47 1a4fA1 LYS 99 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1a4fA1 LYS 99 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.58 1a4fA1 LYS 99 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.88 1a4fA1 LYS 99 HE3 -0.05 0.01 -0.08 -0.04 2.99 2.82 1a4fA1 PHE 100 H -0.40 0.27 -0.22 -0.55 8.34 7.45 1a4fA1 PHE 100 HA -0.42 0.05 0.36 -0.75 4.62 3.86 1a4fA1 PHE 100 HB2 -0.27 0.16 0.14 -0.04 3.15 3.14 1a4fA1 PHE 100 HB3 -0.64 -0.01 -0.01 -0.04 3.06 2.36 1a4fA1 PHE 100 HD2 -0.34 -0.02 -0.05 -0.04 7.28 6.82 1a4fA1 PHE 100 HE2 -0.09 -0.01 -0.08 -0.04 7.38 7.16 1a4fA1 PHE 100 HZ -0.03 -0.01 -0.06 -0.04 7.32 7.18 1a4fA1 LEU 101 H -0.01 0.47 -0.18 -0.55 8.37 8.10 1a4fA1 LEU 101 HA 0.06 0.03 0.39 -0.75 4.35 4.08 1a4fA1 LEU 101 HB2 -0.04 0.02 0.04 -0.04 1.64 1.61 1a4fA1 LEU 101 HB3 -0.07 0.10 0.13 -0.04 1.64 1.76 1a4fA1 LEU 101 HG -0.00 0.03 -0.09 -0.04 1.64 1.53 1a4fA1 LEU 101 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 1a4fA1 LEU 101 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 1a4fA1 GLY 102 H 0.09 0.60 -0.11 -0.55 8.43 8.46 1a4fA1 GLY 102 HA2 0.16 -0.02 0.39 -0.51 4.01 4.04 1a4fA1 GLY 102 HA3 0.13 0.09 0.26 -0.51 4.01 3.98 1a4fA1 HIS 103 H 0.24 0.50 -0.27 -0.55 8.41 8.33 1a4fA1 HIS 103 HA 0.11 -0.02 0.46 -0.75 4.63 4.43 1a4fA1 HIS 103 HB2 0.13 0.02 0.09 -0.04 3.26 3.46 1a4fA1 HIS 103 HB3 0.16 0.16 0.14 -0.04 3.20 3.61 1a4fA1 HIS 103 HD2 0.25 0.04 -0.13 -0.04 6.97 7.09 1a4fA1 HIS 103 HE1 0.07 -0.01 -0.04 -0.04 7.75 7.73 1a4fA1 CYS 104 H 0.19 0.49 -0.08 -0.55 8.50 8.56 1a4fA1 CYS 104 HA -0.03 0.00 0.39 -0.75 4.58 4.19 1a4fA1 CYS 104 HB2 0.11 0.10 0.13 -0.04 2.97 3.26 1a4fA1 CYS 104 HB3 0.05 -0.03 0.09 -0.04 2.97 3.05 1a4fA1 PHE 105 H 0.21 0.45 -0.34 -0.55 8.34 8.11 1a4fA1 PHE 105 HA -0.04 0.03 0.58 -0.75 4.62 4.44 1a4fA1 PHE 105 HB2 0.04 0.04 0.07 -0.04 3.15 3.26 1a4fA1 PHE 105 HB3 0.04 0.22 0.15 -0.04 3.06 3.43 1a4fA1 PHE 105 HD2 0.06 0.03 -0.03 -0.04 7.28 7.30 1a4fA1 PHE 105 HE2 0.08 -0.01 -0.09 -0.04 7.38 7.32 1a4fA1 PHE 105 HZ -0.29 0.00 -0.08 -0.04 7.32 6.91 1a4fA1 LEU 106 H 0.01 0.48 -0.06 -0.55 8.37 8.25 1a4fA1 LEU 106 HA -0.29 -0.02 0.39 -0.75 4.35 3.67 1a4fA1 LEU 106 HB2 -0.10 0.18 0.18 -0.04 1.64 1.87 1a4fA1 LEU 106 HB3 -0.20 -0.03 -0.02 -0.04 1.64 1.35 1a4fA1 LEU 106 HG 0.10 0.14 0.04 -0.04 1.64 1.89 1a4fA1 LEU 106 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.93 1a4fA1 LEU 106 HD23 -0.10 -0.03 -0.03 -0.04 0.89 0.69 1a4fA1 VAL 107 H -0.22 0.41 -0.32 -0.55 8.24 7.55 1a4fA1 VAL 107 HA -0.20 0.03 0.36 -0.75 4.13 3.56 1a4fA1 VAL 107 HB -0.20 0.11 0.12 -0.04 2.12 2.11 1a4fA1 VAL 107 HG13 -0.13 -0.01 -0.08 -0.04 0.97 0.72 1a4fA1 VAL 107 HG23 -0.36 0.02 -0.02 -0.04 0.95 0.55 1a4fA1 VAL 108 H -0.23 0.36 -0.37 -0.55 8.24 7.45 1a4fA1 VAL 108 HA -0.16 0.05 0.45 -0.75 4.13 3.72 1a4fA1 VAL 108 HB -0.24 0.08 0.19 -0.04 2.12 2.11 1a4fA1 VAL 108 HG13 -0.36 -0.00 -0.05 -0.04 0.97 0.52 1a4fA1 VAL 108 HG23 -0.03 0.05 -0.06 -0.04 0.95 0.86 1a4fA1 VAL 109 H -0.50 0.52 -0.04 -0.55 8.24 7.66 1a4fA1 VAL 109 HA -0.36 0.03 0.40 -0.75 4.13 3.45 1a4fA1 VAL 109 HB -0.25 -0.03 0.08 -0.04 2.12 1.89 1a4fA1 VAL 109 HG13 -0.83 0.04 -0.02 -0.04 0.97 0.12 1a4fA1 VAL 109 HG23 -0.23 0.02 -0.09 -0.04 0.95 0.61 1a4fA1 ALA 110 H -0.24 0.45 -0.37 -0.55 8.40 7.70 1a4fA1 ALA 110 HA -0.14 0.00 0.12 -0.75 4.34 3.57 1a4fA1 ALA 110 HB3 -0.15 0.01 -0.02 -0.04 1.41 1.20 1a4fA1 ILE 111 H -0.24 0.38 -0.24 -0.55 8.25 7.60 1a4fA1 ILE 111 HA -0.22 0.03 0.64 -0.75 4.18 3.88 1a4fA1 ILE 111 HB -0.38 0.10 0.17 -0.04 1.89 1.74 1a4fA1 ILE 111 HG12 -0.18 -0.05 0.07 -0.04 1.49 1.28 1a4fA1 ILE 111 HG13 -0.19 0.24 0.12 -0.04 1.21 1.34 1a4fA1 ILE 111 HG23 -0.53 -0.03 -0.14 -0.04 0.93 0.19 1a4fA1 ILE 111 HD13 -0.16 -0.03 -0.01 -0.04 0.88 0.64 1a4fA1 HIS 112 H -0.31 0.37 -0.21 -0.55 8.41 7.72 1a4fA1 HIS 112 HA -0.28 0.16 0.83 -0.75 4.63 4.59 1a4fA1 HIS 112 HB2 -0.75 0.04 0.06 -0.04 3.26 2.57 1a4fA1 HIS 112 HB3 -0.69 -0.06 -0.02 -0.04 3.20 2.39 1a4fA1 HIS 112 HD2 -0.50 0.19 0.05 -0.04 6.97 6.66 1a4fA1 HIS 112 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 1a4fA1 HIS 113 H -0.22 0.73 0.04 -0.55 8.41 8.42 1a4fA1 HIS 113 HA -0.04 0.20 0.94 -0.75 4.63 4.98 1a4fA1 HIS 113 HB2 -0.12 0.05 0.23 -0.04 3.26 3.38 1a4fA1 HIS 113 HB3 -0.06 -0.13 0.17 -0.04 3.20 3.14 1a4fA1 HIS 113 HD2 -0.16 -0.04 -0.09 -0.04 6.97 6.63 1a4fA1 HIS 113 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 1a4fA1 PRO 114 HA -0.06 0.10 0.40 -0.51 4.44 4.37 1a4fA1 PRO 114 HB2 -0.04 -0.03 -0.02 -0.04 2.28 2.15 1a4fA1 PRO 114 HB3 -0.07 0.19 0.13 -0.04 2.02 2.23 1a4fA1 PRO 114 HG2 -0.03 -0.08 0.03 -0.04 2.03 1.91 1a4fA1 PRO 114 HG3 -0.07 0.12 -0.01 -0.04 2.03 2.03 1a4fA1 PRO 114 HD2 -0.06 0.25 -0.33 -0.04 3.68 3.50 1a4fA1 PRO 114 HD3 -0.13 0.25 -0.59 -0.04 3.65 3.13 1a4fA1 SER 115 H 0.00 0.18 -0.10 -0.55 8.46 8.00 1a4fA1 SER 115 HA -0.00 0.10 0.35 -0.75 4.49 4.18 1a4fA1 SER 115 HB2 0.00 -0.00 0.05 -0.04 3.95 3.96 1a4fA1 SER 115 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 1a4fA1 ALA 116 H 0.02 0.30 -0.45 -0.55 8.40 7.72 1a4fA1 ALA 116 HA -0.01 0.05 0.55 -0.75 4.34 4.18 1a4fA1 ALA 116 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 1a4fA1 LEU 117 H -0.02 0.28 -0.41 -0.55 8.37 7.67 1a4fA1 LEU 117 HA -0.02 -0.04 0.47 -0.75 4.35 4.00 1a4fA1 LEU 117 HB2 -0.08 0.06 -0.05 -0.04 1.64 1.52 1a4fA1 LEU 117 HB3 -0.07 0.14 0.18 -0.04 1.64 1.84 1a4fA1 LEU 117 HG -0.10 0.00 -0.02 -0.04 1.64 1.48 1a4fA1 LEU 117 HD13 -0.13 -0.03 -0.10 -0.04 0.93 0.63 1a4fA1 LEU 117 HD23 -0.24 -0.01 -0.05 -0.04 0.89 0.55 1a4fA1 THR 118 H 0.01 0.23 -0.06 -0.55 8.28 7.92 1a4fA1 THR 118 HA 0.02 0.20 0.51 -0.75 4.39 4.37 1a4fA1 THR 118 HB 0.02 -0.08 0.16 -0.04 4.32 4.39 1a4fA1 THR 118 HG23 0.01 0.07 -0.07 -0.04 1.22 1.19 1a4fA1 ALA 119 H 0.04 0.19 0.17 -0.55 8.40 8.25 1a4fA1 ALA 119 HA 0.11 0.15 0.44 -0.75 4.34 4.30 1a4fA1 ALA 119 HB3 0.03 0.04 0.12 -0.04 1.41 1.55 1a4fA1 GLU 120 H 0.03 0.09 -0.11 -0.55 8.60 8.07 1a4fA1 GLU 120 HA 0.03 0.13 0.61 -0.75 4.29 4.30 1a4fA1 GLU 120 HB2 0.02 0.05 -0.02 -0.04 2.09 2.10 1a4fA1 GLU 120 HB3 0.02 0.05 0.06 -0.04 1.99 2.08 1a4fA1 GLU 120 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 1a4fA1 GLU 120 HG3 0.02 -0.03 0.09 -0.04 2.34 2.38 1a4fA1 VAL 121 H 0.05 0.12 -0.21 -0.55 8.24 7.65 1a4fA1 VAL 121 HA 0.05 0.04 0.54 -0.75 4.13 4.00 1a4fA1 VAL 121 HB 0.03 -0.01 0.18 -0.04 2.12 2.28 1a4fA1 VAL 121 HG13 0.02 0.03 -0.06 -0.04 0.97 0.92 1a4fA1 VAL 121 HG23 0.02 0.02 0.09 -0.04 0.95 1.04 1a4fA1 HIS 122 H 0.14 0.46 -0.31 -0.55 8.41 8.15 1a4fA1 HIS 122 HA 0.03 0.03 0.32 -0.75 4.63 4.26 1a4fA1 HIS 122 HB2 0.01 0.22 0.02 -0.04 3.26 3.46 1a4fA1 HIS 122 HB3 0.02 0.12 0.17 -0.04 3.20 3.47 1a4fA1 HIS 122 HD2 0.01 0.01 -0.04 -0.04 6.97 6.91 1a4fA1 HIS 122 HE1 0.07 -0.01 -0.05 -0.04 7.75 7.71 1a4fA1 ALA 123 H 0.08 0.49 -0.18 -0.55 8.40 8.24 1a4fA1 ALA 123 HA 0.04 0.02 0.33 -0.75 4.34 3.97 1a4fA1 ALA 123 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 1a4fA1 SER 124 H 0.09 0.31 -0.50 -0.55 8.46 7.81 1a4fA1 SER 124 HA 0.08 0.04 0.50 -0.75 4.49 4.36 1a4fA1 SER 124 HB2 0.06 0.07 0.17 -0.04 3.95 4.21 1a4fA1 SER 124 HB3 0.06 0.04 0.18 -0.04 3.93 4.16 1a4fA1 LEU 125 H 0.13 0.82 0.05 -0.55 8.37 8.83 1a4fA1 LEU 125 HA 0.26 -0.00 0.42 -0.75 4.35 4.28 1a4fA1 LEU 125 HB2 0.13 0.27 0.16 -0.04 1.64 2.15 1a4fA1 LEU 125 HB3 0.18 -0.00 -0.03 -0.04 1.64 1.74 1a4fA1 LEU 125 HG 0.13 -0.01 -0.03 -0.04 1.64 1.69 1a4fA1 LEU 125 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 1a4fA1 LEU 125 HD23 0.46 -0.02 0.01 -0.04 0.89 1.30 1a4fA1 ASP 126 H 0.20 0.60 -0.14 -0.55 8.40 8.51 1a4fA1 ASP 126 HA 0.18 0.01 0.43 -0.75 4.63 4.49 1a4fA1 ASP 126 HB2 0.22 0.03 0.05 -0.04 2.71 2.96 1a4fA1 ASP 126 HB3 0.12 0.08 0.04 -0.04 2.70 2.90 1a4fA1 LYS 127 H 0.12 0.46 -0.19 -0.55 8.42 8.25 1a4fA1 LYS 127 HA 0.06 0.06 0.43 -0.75 4.32 4.12 1a4fA1 LYS 127 HB2 0.09 0.03 0.07 -0.04 1.87 2.03 1a4fA1 LYS 127 HB3 0.06 -0.01 0.08 -0.04 1.79 1.87 1a4fA1 LYS 127 HG2 0.04 -0.02 0.05 -0.04 1.46 1.49 1a4fA1 LYS 127 HG3 0.06 0.29 0.19 -0.04 1.46 1.96 1a4fA1 LYS 127 HD2 0.06 -0.05 0.08 -0.04 1.69 1.74 1a4fA1 LYS 127 HD3 0.04 -0.04 0.05 -0.04 1.68 1.69 1a4fA1 LYS 127 HE2 0.03 -0.10 -0.01 -0.04 2.99 2.86 1a4fA1 LYS 127 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 1a4fA1 PHE 128 H 0.26 0.47 -0.32 -0.55 8.34 8.19 1a4fA1 PHE 128 HA 0.01 0.05 0.51 -0.75 4.62 4.45 1a4fA1 PHE 128 HB2 0.04 0.02 0.10 -0.04 3.15 3.27 1a4fA1 PHE 128 HB3 0.10 0.15 0.20 -0.04 3.06 3.47 1a4fA1 PHE 128 HD2 0.07 0.02 -0.02 -0.04 7.28 7.31 1a4fA1 PHE 128 HE2 -0.10 0.04 -0.16 -0.04 7.38 7.11 1a4fA1 PHE 128 HZ -0.26 0.12 -0.13 -0.04 7.32 7.00 1a4fA1 LEU 129 H 0.16 0.59 -0.01 -0.55 8.37 8.56 1a4fA1 LEU 129 HA -0.19 0.00 0.32 -0.75 4.35 3.73 1a4fA1 LEU 129 HB2 0.13 0.09 0.14 -0.04 1.64 1.95 1a4fA1 LEU 129 HB3 0.07 -0.05 0.07 -0.04 1.64 1.69 1a4fA1 LEU 129 HG 0.34 0.10 0.08 -0.04 1.64 2.13 1a4fA1 LEU 129 HD13 0.36 0.00 -0.03 -0.04 0.93 1.22 1a4fA1 LEU 129 HD23 0.12 -0.02 -0.01 -0.04 0.89 0.94 1a4fA1 CYS 130 H 0.01 0.45 -0.40 -0.55 8.50 8.01 1a4fA1 CYS 130 HA -0.04 -0.00 0.34 -0.75 4.58 4.12 1a4fA1 CYS 130 HB2 0.02 0.00 0.07 -0.04 2.97 3.01 1a4fA1 CYS 130 HB3 0.01 0.00 0.09 -0.04 2.97 3.02 1a4fA1 ALA 131 H -0.12 0.41 -0.43 -0.55 8.40 7.71 1a4fA1 ALA 131 HA -0.09 0.06 0.50 -0.75 4.34 4.05 1a4fA1 ALA 131 HB3 -0.07 0.01 0.13 -0.04 1.41 1.45 1a4fA1 VAL 132 H -0.36 0.55 -0.05 -0.55 8.24 7.83 1a4fA1 VAL 132 HA -0.25 -0.01 0.36 -0.75 4.13 3.47 1a4fA1 VAL 132 HB -0.38 0.07 0.10 -0.04 2.12 1.87 1a4fA1 VAL 132 HG13 -0.20 -0.01 -0.16 -0.04 0.97 0.56 1a4fA1 VAL 132 HG23 -0.72 0.03 -0.03 -0.04 0.95 0.18 1a4fA1 GLY 133 H -0.20 0.59 -0.23 -0.55 8.43 8.04 1a4fA1 GLY 133 HA2 -0.65 -0.01 0.33 -0.51 4.01 3.18 1a4fA1 GLY 133 HA3 -0.26 0.06 0.23 -0.51 4.01 3.52 1a4fA1 THR 134 H -0.21 0.40 -0.31 -0.55 8.28 7.61 1a4fA1 THR 134 HA -0.18 0.03 0.39 -0.75 4.39 3.88 1a4fA1 THR 134 HB -0.12 0.12 0.15 -0.04 4.32 4.44 1a4fA1 THR 134 HG23 -0.08 -0.02 -0.16 -0.04 1.22 0.92 1a4fA1 VAL 135 H -0.19 0.55 -0.14 -0.55 8.24 7.91 1a4fA1 VAL 135 HA -0.12 0.02 0.60 -0.75 4.13 3.87 1a4fA1 VAL 135 HB -0.16 0.18 0.11 -0.04 2.12 2.22 1a4fA1 VAL 135 HG13 -0.10 0.00 -0.20 -0.04 0.97 0.63 1a4fA1 VAL 135 HG23 -0.08 -0.04 -0.04 -0.04 0.95 0.75 1a4fA1 LEU 136 H -0.32 0.64 -0.08 -0.55 8.37 8.07 1a4fA1 LEU 136 HA -0.17 -0.05 0.32 -0.75 4.35 3.69 1a4fA1 LEU 136 HB2 -0.78 0.09 -0.01 -0.04 1.64 0.91 1a4fA1 LEU 136 HB3 -0.31 -0.06 0.06 -0.04 1.64 1.29 1a4fA1 LEU 136 HG -0.25 0.20 0.01 -0.04 1.64 1.56 1a4fA1 LEU 136 HD13 -0.27 -0.02 -0.06 -0.04 0.93 0.54 1a4fA1 LEU 136 HD23 -0.12 -0.01 -0.21 -0.04 0.89 0.50 1a4fA1 THR 137 H -0.29 0.19 -0.91 -0.55 8.28 6.72 1a4fA1 THR 137 HA -0.25 0.28 1.08 -0.75 4.39 4.75 1a4fA1 THR 137 HB 0.21 -0.03 0.11 -0.04 4.32 4.57 1a4fA1 THR 137 HG23 -0.31 0.06 -0.10 -0.04 1.22 0.84 1a4fA1 ALA 138 H -0.17 0.36 -0.12 -0.55 8.40 7.92 1a4fA1 ALA 138 HA -0.07 0.02 0.33 -0.75 4.34 3.87 1a4fA1 ALA 138 HB3 -0.08 0.02 0.16 -0.04 1.41 1.47 1a4fA1 LYS 139 H -0.19 0.20 -0.31 -0.55 8.42 7.57 1a4fA1 LYS 139 HA -0.05 0.06 0.50 -0.75 4.32 4.08 1a4fA1 LYS 139 HB2 -0.16 0.04 0.02 -0.04 1.87 1.73 1a4fA1 LYS 139 HB3 -0.09 0.04 0.12 -0.04 1.79 1.82 1a4fA1 LYS 139 HG2 -0.06 -0.02 -0.03 -0.04 1.46 1.31 1a4fA1 LYS 139 HG3 -0.04 0.02 -0.01 -0.04 1.46 1.38 1a4fA1 LYS 139 HD2 -0.07 -0.07 -0.19 -0.04 1.69 1.32 1a4fA1 LYS 139 HD3 -0.06 -0.00 -0.10 -0.04 1.68 1.48 1a4fA1 LYS 139 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 1a4fA1 LYS 139 HE3 -0.04 0.02 -0.08 -0.04 2.99 2.86 1a4fA1 TYR 140 H 0.03 0.09 -0.45 -0.55 8.29 7.41 1a4fA1 TYR 140 HA -0.00 0.15 0.76 -0.75 4.56 4.71 1a4fA1 TYR 140 HB2 -0.02 0.23 0.06 -0.04 3.06 3.28 1a4fA1 TYR 140 HB3 -0.01 -0.10 -0.02 -0.04 2.98 2.81 1a4fA1 TYR 140 HD2 0.01 -0.03 0.08 -0.04 7.15 7.17 1a4fA1 TYR 140 HE2 0.06 0.24 0.06 -0.04 6.85 7.17 1a4fA1 ARG 141 H 0.07 0.19 0.08 -0.55 8.46 8.24 1a4fA1 ARG 141 HA 0.04 0.21 0.68 -0.75 4.34 4.52 1a4fA1 ARG 141 HB2 0.02 0.00 0.08 -0.04 1.90 1.96 1a4fA1 ARG 141 HB3 0.01 -0.01 0.10 -0.04 1.80 1.85 1a4fA1 ARG 141 HG2 0.01 -0.03 0.03 -0.04 1.67 1.64 1a4fA1 ARG 141 HG3 0.02 0.07 -0.03 -0.04 1.67 1.68 1a4fA1 ARG 141 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1a4fA1 ARG 141 HD3 0.01 0.00 -0.06 -0.04 3.22 3.14