============================================================================= 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. HIS 2 0.900 41.890 15.638 11.794 -99.200 -91.000 TRP 3 1.040 48.852 12.182 11.404 -99.200 -91.000 TRP6 3 1.020 49.309 12.477 13.695 -99.200 -91.000 TRP 15 1.040 62.230 11.574 15.966 -99.200 -91.000 TRP6 15 1.020 62.023 10.018 17.745 -99.200 -91.000 TYR 35 0.840 51.826 1.802 34.670 -99.200 -91.000 TRP 37 1.040 50.861 -5.355 34.463 -99.200 -91.000 TRP6 37 1.020 50.160 -3.490 35.730 -99.200 -91.000 PHE 41 1.000 54.023 -9.411 28.608 -99.200 -91.000 PHE 42 1.000 59.883 -6.184 28.305 -99.200 -91.000 PHE 45 1.000 64.833 -7.352 27.953 -99.200 -91.000 HIS 63 0.900 62.802 -4.177 24.046 -99.200 -91.000 PHE 71 1.000 56.256 5.234 20.518 -99.200 -91.000 PHE 85 1.000 54.755 1.429 14.670 -99.200 -91.000 HIS 92 0.900 54.979 -5.651 20.343 -99.200 -91.000 HIS 97 0.900 49.659 -15.058 23.160 -99.200 -91.000 PHE 103 1.000 50.211 -3.252 22.375 -99.200 -91.000 HIS 117 0.900 64.951 13.215 29.159 -99.200 -91.000 PHE 118 1.000 62.393 17.353 24.103 -99.200 -91.000 PHE 122 1.000 55.334 16.982 25.871 -99.200 -91.000 TRP 130 1.040 55.209 14.712 20.599 -99.200 -91.000 TRP6 130 1.020 56.525 12.973 19.801 -99.200 -91.000 HIS 139 0.900 43.101 1.853 15.932 -99.200 -91.000 TYR 145 0.840 45.651 -8.239 20.764 -99.200 -91.000 HIS 146 0.900 40.759 -5.699 14.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a4fB1 VAL 1 HA -0.19 -0.08 0.19 -0.75 4.13 3.29 1a4fB1 VAL 1 HB -0.55 -0.05 0.02 -0.04 2.12 1.50 1a4fB1 VAL 1 HG13 -0.33 -0.01 0.00 -0.04 0.97 0.60 1a4fB1 VAL 1 HG23 -1.07 -0.01 -0.30 -0.04 0.95 -0.47 1a4fB1 HIS 2 H -0.23 0.06 0.10 -0.55 8.41 7.80 1a4fB1 HIS 2 HA -0.07 0.19 0.63 -0.75 4.63 4.62 1a4fB1 HIS 2 HB2 -0.03 0.01 -0.02 -0.04 3.26 3.18 1a4fB1 HIS 2 HB3 -0.07 0.02 0.05 -0.04 3.20 3.15 1a4fB1 HIS 2 HD2 -0.01 -0.06 -0.25 -0.04 6.97 6.60 1a4fB1 HIS 2 HE1 -0.08 0.02 0.02 -0.04 7.75 7.67 1a4fB1 TRP 3 H 0.26 0.21 0.14 -0.55 7.97 8.04 1a4fB1 TRP 3 HA -0.16 0.15 0.99 -0.75 4.62 4.84 1a4fB1 TRP 3 HB2 -0.04 -0.00 0.18 -0.04 3.23 3.32 1a4fB1 TRP 3 HB3 -0.08 -0.03 0.03 -0.04 3.23 3.11 1a4fB1 TRP 3 HD1 -0.05 0.01 -0.06 -0.04 7.22 7.08 1a4fB1 TRP 3 HE1 -0.07 0.22 0.05 -0.04 10.20 10.36 1a4fB1 TRP 3 HE3 -0.14 -0.12 0.05 -0.04 7.59 7.33 1a4fB1 TRP 3 HZ2 -0.11 0.02 -0.06 -0.04 7.44 7.25 1a4fB1 TRP 3 HZ3 -0.18 -0.01 0.01 -0.04 7.13 6.91 1a4fB1 TRP 3 HH2 -0.18 -0.05 -0.12 -0.04 7.19 6.80 1a4fB1 SER 4 H 0.17 0.12 0.11 -0.55 8.46 8.31 1a4fB1 SER 4 HA 0.15 0.18 0.48 -0.75 4.49 4.54 1a4fB1 SER 4 HB2 0.09 0.01 0.18 -0.04 3.95 4.19 1a4fB1 SER 4 HB3 0.15 0.13 0.12 -0.04 3.93 4.29 1a4fB1 ALA 5 H 0.06 0.20 0.19 -0.55 8.40 8.30 1a4fB1 ALA 5 HA 0.02 0.19 0.52 -0.75 4.34 4.32 1a4fB1 ALA 5 HB3 0.02 0.03 0.10 -0.04 1.41 1.53 1a4fB1 GLU 6 H 0.04 0.05 -0.16 -0.55 8.60 7.98 1a4fB1 GLU 6 HA 0.01 0.23 0.68 -0.75 4.29 4.46 1a4fB1 GLU 6 HB2 0.02 0.05 -0.05 -0.04 2.09 2.06 1a4fB1 GLU 6 HB3 0.02 0.08 0.08 -0.04 1.99 2.12 1a4fB1 GLU 6 HG2 0.04 -0.02 0.01 -0.04 2.34 2.32 1a4fB1 GLU 6 HG3 0.02 0.08 0.01 -0.04 2.34 2.41 1a4fB1 GLU 7 H 0.05 0.14 -0.31 -0.55 8.60 7.94 1a4fB1 GLU 7 HA 0.02 0.10 0.41 -0.75 4.29 4.08 1a4fB1 GLU 7 HB2 0.22 0.07 0.14 -0.04 2.09 2.49 1a4fB1 GLU 7 HB3 0.25 0.10 0.01 -0.04 1.99 2.30 1a4fB1 GLU 7 HG2 0.09 0.05 0.08 -0.04 2.34 2.52 1a4fB1 GLU 7 HG3 0.08 -0.11 0.06 -0.04 2.34 2.33 1a4fB1 LYS 8 H -0.03 0.37 -0.16 -0.55 8.42 8.05 1a4fB1 LYS 8 HA -0.36 0.07 0.28 -0.75 4.32 3.55 1a4fB1 LYS 8 HB2 -0.08 0.16 0.07 -0.04 1.87 1.98 1a4fB1 LYS 8 HB3 -0.17 0.02 0.02 -0.04 1.79 1.62 1a4fB1 LYS 8 HG2 -0.36 -0.03 0.01 -0.04 1.46 1.04 1a4fB1 LYS 8 HG3 -0.04 0.22 -0.00 -0.04 1.46 1.60 1a4fB1 LYS 8 HD2 -0.08 -0.01 0.01 -0.04 1.69 1.57 1a4fB1 LYS 8 HD3 -0.19 0.01 0.01 -0.04 1.68 1.46 1a4fB1 LYS 8 HE2 0.04 0.08 -0.03 -0.04 2.99 3.03 1a4fB1 LYS 8 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1a4fB1 GLN 9 H -0.04 0.09 -0.76 -0.55 8.47 7.21 1a4fB1 GLN 9 HA -0.03 0.07 0.55 -0.75 4.36 4.20 1a4fB1 GLN 9 HB2 -0.01 0.04 0.09 -0.04 2.15 2.22 1a4fB1 GLN 9 HB3 -0.01 0.00 0.20 -0.04 2.02 2.17 1a4fB1 GLN 9 HG2 0.01 -0.00 -0.17 -0.04 2.40 2.20 1a4fB1 GLN 9 HG3 0.00 -0.00 0.01 -0.04 2.39 2.36 1a4fB1 GLN 9 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.88 1a4fB1 GLN 9 HE22 0.00 0.02 -0.01 -0.04 7.69 7.67 1a4fB1 LEU 10 H -0.02 0.44 -0.09 -0.55 8.37 8.15 1a4fB1 LEU 10 HA 0.06 0.02 0.47 -0.75 4.35 4.14 1a4fB1 LEU 10 HB2 0.00 0.09 0.25 -0.04 1.64 1.94 1a4fB1 LEU 10 HB3 0.08 -0.05 0.12 -0.04 1.64 1.75 1a4fB1 LEU 10 HG 0.02 0.12 0.08 -0.04 1.64 1.82 1a4fB1 LEU 10 HD13 0.02 -0.04 -0.15 -0.04 0.93 0.72 1a4fB1 LEU 10 HD23 0.03 -0.03 0.01 -0.04 0.89 0.86 1a4fB1 ILE 11 H -0.16 0.50 -0.17 -0.55 8.25 7.87 1a4fB1 ILE 11 HA -0.33 0.04 0.48 -0.75 4.18 3.62 1a4fB1 ILE 11 HB -0.50 0.04 0.08 -0.04 1.89 1.48 1a4fB1 ILE 11 HG12 -1.46 -0.02 -0.14 -0.04 1.49 -0.18 1a4fB1 ILE 11 HG13 -0.57 -0.07 -0.15 -0.04 1.21 0.37 1a4fB1 ILE 11 HG23 -0.89 0.01 -0.08 -0.04 0.93 -0.07 1a4fB1 ILE 11 HD13 -0.59 0.02 -0.12 -0.04 0.88 0.15 1a4fB1 THR 12 H -0.08 0.52 -0.06 -0.55 8.28 8.10 1a4fB1 THR 12 HA 0.14 -0.00 0.31 -0.75 4.39 4.09 1a4fB1 THR 12 HB 0.01 -0.01 0.03 -0.04 4.32 4.31 1a4fB1 THR 12 HG23 0.05 -0.01 0.00 -0.04 1.22 1.22 1a4fB1 GLY 13 H 0.06 0.61 -0.10 -0.55 8.43 8.46 1a4fB1 GLY 13 HA2 0.05 0.03 0.50 -0.51 4.01 4.08 1a4fB1 GLY 13 HA3 0.05 0.03 0.34 -0.51 4.01 3.92 1a4fB1 LEU 14 H 0.15 0.31 -0.19 -0.55 8.37 8.10 1a4fB1 LEU 14 HA -0.20 0.01 0.31 -0.75 4.35 3.72 1a4fB1 LEU 14 HB2 0.28 0.29 0.21 -0.04 1.64 2.38 1a4fB1 LEU 14 HB3 0.33 0.02 0.06 -0.04 1.64 2.00 1a4fB1 LEU 14 HG 0.02 -0.01 0.02 -0.04 1.64 1.62 1a4fB1 LEU 14 HD13 -0.62 -0.02 -0.09 -0.04 0.93 0.16 1a4fB1 LEU 14 HD23 -0.87 -0.02 -0.03 -0.04 0.89 -0.07 1a4fB1 TRP 15 H 0.52 0.53 -0.08 -0.55 7.97 8.39 1a4fB1 TRP 15 HA 0.17 -0.04 0.22 -0.75 4.62 4.22 1a4fB1 TRP 15 HB2 0.35 0.03 0.04 -0.04 3.23 3.61 1a4fB1 TRP 15 HB3 0.13 0.06 0.03 -0.04 3.23 3.40 1a4fB1 TRP 15 HD1 0.06 0.03 -0.15 -0.04 7.22 7.12 1a4fB1 TRP 15 HE1 0.07 -0.01 -0.03 -0.04 10.20 10.19 1a4fB1 TRP 15 HE3 0.30 0.01 -0.03 -0.04 7.59 7.83 1a4fB1 TRP 15 HZ2 0.09 -0.01 0.01 -0.04 7.44 7.49 1a4fB1 TRP 15 HZ3 0.09 -0.04 -0.06 -0.04 7.13 7.08 1a4fB1 TRP 15 HH2 0.12 0.14 -0.05 -0.04 7.19 7.36 1a4fB1 GLY 16 H 0.17 0.44 -0.39 -0.55 8.43 8.10 1a4fB1 GLY 16 HA2 -0.10 0.00 0.44 -0.51 4.01 3.85 1a4fB1 GLY 16 HA3 0.03 0.06 0.32 -0.51 4.01 3.91 1a4fB1 LYS 17 H -0.01 0.57 -0.20 -0.55 8.42 8.23 1a4fB1 LYS 17 HA 0.01 0.10 0.74 -0.75 4.32 4.41 1a4fB1 LYS 17 HB2 0.00 0.22 0.13 -0.04 1.87 2.18 1a4fB1 LYS 17 HB3 0.53 -0.08 -0.08 -0.04 1.79 2.13 1a4fB1 LYS 17 HG2 0.17 -0.05 0.03 -0.04 1.46 1.56 1a4fB1 LYS 17 HG3 0.07 0.00 0.05 -0.04 1.46 1.54 1a4fB1 LYS 17 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.57 1a4fB1 LYS 17 HD3 0.01 0.13 -0.05 -0.04 1.68 1.73 1a4fB1 LYS 17 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.85 1a4fB1 LYS 17 HE3 -0.06 0.01 -0.10 -0.04 2.99 2.81 1a4fB1 VAL 18 H -0.21 0.33 -0.34 -0.55 8.24 7.47 1a4fB1 VAL 18 HA 0.00 0.03 0.41 -0.75 4.13 3.82 1a4fB1 VAL 18 HB -0.89 0.21 0.10 -0.04 2.12 1.50 1a4fB1 VAL 18 HG13 -0.32 -0.06 -0.38 -0.04 0.97 0.18 1a4fB1 VAL 18 HG23 0.07 0.02 -0.08 -0.04 0.95 0.92 1a4fB1 ASN 19 H -0.21 0.16 0.09 -0.55 8.53 8.03 1a4fB1 ASN 19 HA -0.15 0.20 0.60 -0.75 4.76 4.65 1a4fB1 ASN 19 HB2 -0.10 0.17 0.11 -0.04 2.88 3.01 1a4fB1 ASN 19 HB3 -0.13 -0.06 0.20 -0.04 2.79 2.75 1a4fB1 ASN 19 HD21 -0.05 0.01 0.02 -0.04 7.03 6.96 1a4fB1 ASN 19 HD22 -0.06 0.11 0.03 -0.04 7.74 7.77 1a4fB1 VAL 20 H -0.19 0.34 0.11 -0.55 8.24 7.95 1a4fB1 VAL 20 HA -0.11 0.04 0.32 -0.75 4.13 3.62 1a4fB1 VAL 20 HB 0.04 -0.02 0.05 -0.04 2.12 2.14 1a4fB1 VAL 20 HG13 -0.38 0.04 -0.00 -0.04 0.97 0.59 1a4fB1 VAL 20 HG23 0.08 0.03 -0.05 -0.04 0.95 0.96 1a4fB1 ALA 21 H -0.07 0.11 -0.15 -0.55 8.40 7.74 1a4fB1 ALA 21 HA -0.02 0.11 0.44 -0.75 4.34 4.12 1a4fB1 ALA 21 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 1a4fB1 ASP 22 H -0.08 0.11 -0.15 -0.55 8.40 7.73 1a4fB1 ASP 22 HA -0.05 0.11 0.49 -0.75 4.63 4.43 1a4fB1 ASP 22 HB2 -0.08 0.04 0.06 -0.04 2.71 2.69 1a4fB1 ASP 22 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 1a4fB1 CYS 23 H -0.16 0.51 -0.10 -0.55 8.50 8.20 1a4fB1 CYS 23 HA -0.33 0.08 0.55 -0.75 4.58 4.12 1a4fB1 CYS 23 HB2 -0.21 0.08 0.00 -0.04 2.97 2.80 1a4fB1 CYS 23 HB3 -0.25 -0.01 -0.06 -0.04 2.97 2.61 1a4fB1 GLY 24 H -0.05 0.61 -0.09 -0.55 8.43 8.35 1a4fB1 GLY 24 HA2 0.01 -0.02 0.40 -0.51 4.01 3.89 1a4fB1 GLY 24 HA3 0.02 0.23 0.06 -0.51 4.01 3.80 1a4fB1 ALA 25 H -0.03 0.47 -0.25 -0.55 8.40 8.03 1a4fB1 ALA 25 HA -0.00 0.05 0.39 -0.75 4.34 4.03 1a4fB1 ALA 25 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1a4fB1 GLU 26 H -0.05 0.46 -0.34 -0.55 8.60 8.12 1a4fB1 GLU 26 HA -0.02 0.03 0.49 -0.75 4.29 4.03 1a4fB1 GLU 26 HB2 -0.05 0.00 0.24 -0.04 2.09 2.23 1a4fB1 GLU 26 HB3 -0.06 0.00 -0.05 -0.04 1.99 1.84 1a4fB1 GLU 26 HG2 -0.01 0.00 0.00 -0.04 2.34 2.29 1a4fB1 GLU 26 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 1a4fB1 ALA 27 H -0.05 0.69 -0.13 -0.55 8.40 8.36 1a4fB1 ALA 27 HA -0.03 0.02 0.44 -0.75 4.34 4.02 1a4fB1 ALA 27 HB3 -0.02 -0.01 -0.00 -0.04 1.41 1.34 1a4fB1 LEU 28 H 0.00 0.66 -0.09 -0.55 8.37 8.39 1a4fB1 LEU 28 HA 0.00 -0.01 0.58 -0.75 4.35 4.16 1a4fB1 LEU 28 HB2 0.05 -0.01 0.10 -0.04 1.64 1.74 1a4fB1 LEU 28 HB3 0.03 0.12 0.13 -0.04 1.64 1.88 1a4fB1 LEU 28 HG -0.17 -0.04 -0.05 -0.04 1.64 1.34 1a4fB1 LEU 28 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 1a4fB1 LEU 28 HD23 0.10 -0.00 -0.05 -0.04 0.89 0.90 1a4fB1 ALA 29 H -0.02 0.56 -0.17 -0.55 8.40 8.22 1a4fB1 ALA 29 HA -0.04 -0.01 0.31 -0.75 4.34 3.85 1a4fB1 ALA 29 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 1a4fB1 ARG 30 H -0.03 0.60 -0.18 -0.55 8.46 8.29 1a4fB1 ARG 30 HA -0.07 -0.01 0.55 -0.75 4.34 4.05 1a4fB1 ARG 30 HB2 -0.04 0.17 0.13 -0.04 1.90 2.13 1a4fB1 ARG 30 HB3 -0.06 -0.06 -0.10 -0.04 1.80 1.54 1a4fB1 ARG 30 HG2 -0.06 -0.06 0.03 -0.04 1.67 1.54 1a4fB1 ARG 30 HG3 -0.05 -0.00 0.02 -0.04 1.67 1.60 1a4fB1 ARG 30 HD2 -0.03 0.06 -0.05 -0.04 3.22 3.15 1a4fB1 ARG 30 HD3 -0.04 -0.04 -0.03 -0.04 3.22 3.07 1a4fB1 LEU 31 H -0.02 0.54 -0.18 -0.55 8.37 8.16 1a4fB1 LEU 31 HA 0.04 -0.01 0.42 -0.75 4.35 4.04 1a4fB1 LEU 31 HB2 0.08 -0.01 0.11 -0.04 1.64 1.78 1a4fB1 LEU 31 HB3 0.02 0.13 0.16 -0.04 1.64 1.91 1a4fB1 LEU 31 HG 0.04 0.01 -0.31 -0.04 1.64 1.34 1a4fB1 LEU 31 HD13 0.19 -0.03 -0.02 -0.04 0.93 1.03 1a4fB1 LEU 31 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.93 1a4fB1 LEU 32 H -0.07 0.51 -0.21 -0.55 8.37 8.06 1a4fB1 LEU 32 HA -0.08 0.06 0.37 -0.75 4.35 3.95 1a4fB1 LEU 32 HB2 -0.07 0.08 -0.00 -0.04 1.64 1.61 1a4fB1 LEU 32 HB3 -0.05 -0.05 -0.00 -0.04 1.64 1.51 1a4fB1 LEU 32 HG -0.16 0.18 -0.01 -0.04 1.64 1.60 1a4fB1 LEU 32 HD13 -0.20 -0.01 -0.08 -0.04 0.93 0.59 1a4fB1 LEU 32 HD23 -0.22 -0.03 -0.22 -0.04 0.89 0.37 1a4fB1 ILE 33 H -0.10 0.33 -0.29 -0.55 8.25 7.64 1a4fB1 ILE 33 HA -0.07 0.10 0.59 -0.75 4.18 4.04 1a4fB1 ILE 33 HB -0.09 0.06 0.13 -0.04 1.89 1.95 1a4fB1 ILE 33 HG12 -0.04 -0.11 -0.05 -0.04 1.49 1.26 1a4fB1 ILE 33 HG13 -0.05 0.23 0.01 -0.04 1.21 1.36 1a4fB1 ILE 33 HG23 -0.06 -0.03 -0.10 -0.04 0.93 0.70 1a4fB1 ILE 33 HD13 -0.04 -0.02 -0.03 -0.04 0.88 0.75 1a4fB1 VAL 34 H -0.21 0.55 -0.03 -0.55 8.24 8.00 1a4fB1 VAL 34 HA -0.25 0.04 0.53 -0.75 4.13 3.69 1a4fB1 VAL 34 HB -0.57 0.12 0.12 -0.04 2.12 1.75 1a4fB1 VAL 34 HG13 -0.82 -0.03 -0.08 -0.04 0.97 0.00 1a4fB1 VAL 34 HG23 -0.19 -0.01 0.04 -0.04 0.95 0.74 1a4fB1 TYR 35 H -0.36 0.45 -0.15 -0.55 8.29 7.68 1a4fB1 TYR 35 HA -0.65 0.12 0.72 -0.75 4.56 3.99 1a4fB1 TYR 35 HB2 -0.53 0.20 0.25 -0.04 3.06 2.94 1a4fB1 TYR 35 HB3 -1.52 -0.12 0.13 -0.04 2.98 1.43 1a4fB1 TYR 35 HD2 -0.08 0.03 0.01 -0.04 7.15 7.07 1a4fB1 TYR 35 HE2 0.06 0.03 -0.04 -0.04 6.85 6.86 1a4fB1 PRO 36 HA -0.10 0.30 0.33 -0.51 4.44 4.47 1a4fB1 PRO 36 HB2 0.09 -0.03 -0.03 -0.04 2.28 2.26 1a4fB1 PRO 36 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 1a4fB1 PRO 36 HG2 0.13 -0.03 0.02 -0.04 2.03 2.11 1a4fB1 PRO 36 HG3 0.02 0.10 0.02 -0.04 2.03 2.13 1a4fB1 PRO 36 HD2 0.03 0.06 0.06 -0.04 3.68 3.79 1a4fB1 PRO 36 HD3 -0.10 0.31 -0.51 -0.04 3.65 3.31 1a4fB1 TRP 37 H -0.32 0.13 -0.39 -0.55 7.97 6.84 1a4fB1 TRP 37 HA 0.05 0.13 0.51 -0.75 4.62 4.55 1a4fB1 TRP 37 HB2 0.04 0.02 0.09 -0.04 3.23 3.34 1a4fB1 TRP 37 HB3 0.05 0.01 0.04 -0.04 3.23 3.29 1a4fB1 TRP 37 HD1 0.16 -0.00 -0.25 -0.04 7.22 7.09 1a4fB1 TRP 37 HE1 0.06 -0.04 -0.05 -0.04 10.20 10.13 1a4fB1 TRP 37 HE3 0.09 -0.00 -0.03 -0.04 7.59 7.61 1a4fB1 TRP 37 HZ2 -0.13 -0.02 -0.02 -0.04 7.44 7.23 1a4fB1 TRP 37 HZ3 0.15 0.06 0.03 -0.04 7.13 7.33 1a4fB1 TRP 37 HH2 0.08 0.02 0.01 -0.04 7.19 7.26 1a4fB1 THR 38 H -0.50 0.53 -0.20 -0.55 8.28 7.56 1a4fB1 THR 38 HA 0.42 0.05 0.48 -0.75 4.39 4.59 1a4fB1 THR 38 HB 0.25 -0.05 0.01 -0.04 4.32 4.48 1a4fB1 THR 38 HG23 -0.23 -0.01 0.03 -0.04 1.22 0.96 1a4fB1 GLN 39 H 0.06 0.41 -0.44 -0.55 8.47 7.95 1a4fB1 GLN 39 HA 0.21 0.03 0.31 -0.75 4.36 4.15 1a4fB1 GLN 39 HB2 0.05 0.08 0.03 -0.04 2.15 2.27 1a4fB1 GLN 39 HB3 0.06 -0.03 0.04 -0.04 2.02 2.05 1a4fB1 GLN 39 HG2 0.01 -0.09 0.01 -0.04 2.40 2.29 1a4fB1 GLN 39 HG3 0.00 0.05 0.10 -0.04 2.39 2.50 1a4fB1 GLN 39 HE21 -0.00 -0.09 -0.00 -0.04 6.97 6.83 1a4fB1 GLN 39 HE22 -0.03 0.51 0.09 -0.04 7.69 8.21 1a4fB1 ARG 40 H 0.06 0.36 -0.45 -0.55 8.46 7.88 1a4fB1 ARG 40 HA -0.07 0.03 0.35 -0.75 4.34 3.90 1a4fB1 ARG 40 HB2 -0.08 0.00 0.11 -0.04 1.90 1.88 1a4fB1 ARG 40 HB3 -0.41 0.00 0.04 -0.04 1.80 1.39 1a4fB1 ARG 40 HG2 -0.50 0.03 -0.19 -0.04 1.67 0.98 1a4fB1 ARG 40 HG3 -0.18 0.00 0.06 -0.04 1.67 1.51 1a4fB1 ARG 40 HD2 -0.10 -0.03 0.02 -0.04 3.22 3.08 1a4fB1 ARG 40 HD3 -0.23 0.00 -0.00 -0.04 3.22 2.95 1a4fB1 PHE 41 H 0.07 0.39 -0.26 -0.55 8.34 7.98 1a4fB1 PHE 41 HA -0.19 0.13 0.64 -0.75 4.62 4.45 1a4fB1 PHE 41 HB2 -0.51 0.20 0.04 -0.04 3.15 2.84 1a4fB1 PHE 41 HB3 -0.77 -0.05 -0.03 -0.04 3.06 2.16 1a4fB1 PHE 41 HD2 -0.04 0.07 0.09 -0.04 7.28 7.36 1a4fB1 PHE 41 HE2 0.11 0.16 -0.05 -0.04 7.38 7.56 1a4fB1 PHE 41 HZ 0.08 0.02 0.01 -0.04 7.32 7.40 1a4fB1 PHE 42 H 0.08 0.35 -0.54 -0.55 8.34 7.68 1a4fB1 PHE 42 HA -0.48 0.10 0.65 -0.75 4.62 4.14 1a4fB1 PHE 42 HB2 -0.26 0.11 0.04 -0.04 3.15 3.00 1a4fB1 PHE 42 HB3 -1.08 -0.08 0.09 -0.04 3.06 1.95 1a4fB1 PHE 42 HD2 -0.81 0.09 -0.06 -0.04 7.28 6.46 1a4fB1 PHE 42 HE2 -0.13 -0.01 -0.08 -0.04 7.38 7.11 1a4fB1 PHE 42 HZ 0.10 -0.02 -0.08 -0.04 7.32 7.28 1a4fB1 SER 43 H -0.06 0.29 -0.39 -0.55 8.46 7.75 1a4fB1 SER 43 HA 0.03 0.13 0.42 -0.75 4.49 4.31 1a4fB1 SER 43 HB2 0.00 -0.03 0.03 -0.04 3.95 3.91 1a4fB1 SER 43 HB3 -0.03 0.14 0.10 -0.04 3.93 4.11 1a4fB1 SER 44 H 0.03 0.14 -0.24 -0.55 8.46 7.85 1a4fB1 SER 44 HA 0.10 0.11 0.48 -0.75 4.49 4.43 1a4fB1 SER 44 HB2 0.13 0.01 0.10 -0.04 3.95 4.15 1a4fB1 SER 44 HB3 0.07 0.03 0.05 -0.04 3.93 4.04 1a4fB1 PHE 45 H 0.29 0.46 -0.58 -0.55 8.34 7.96 1a4fB1 PHE 45 HA 0.05 0.08 0.57 -0.75 4.62 4.58 1a4fB1 PHE 45 HB2 0.09 0.31 -0.07 -0.04 3.15 3.44 1a4fB1 PHE 45 HB3 0.04 -0.13 -0.01 -0.04 3.06 2.92 1a4fB1 PHE 45 HD2 0.02 -0.06 -0.33 -0.04 7.28 6.87 1a4fB1 PHE 45 HE2 -0.03 0.00 -0.11 -0.04 7.38 7.20 1a4fB1 PHE 45 HZ -0.33 -0.01 -0.06 -0.04 7.32 6.89 1a4fB1 GLY 46 H 0.17 0.19 -0.36 -0.55 8.43 7.89 1a4fB1 GLY 46 HA2 0.08 0.07 0.25 -0.51 4.01 3.89 1a4fB1 GLY 46 HA3 0.08 0.02 0.39 -0.51 4.01 3.98 1a4fB1 ASN 47 H 0.06 0.15 0.20 -0.55 8.53 8.39 1a4fB1 ASN 47 HA 0.04 0.03 0.65 -0.75 4.76 4.73 1a4fB1 ASN 47 HB2 0.03 0.01 0.13 -0.04 2.88 3.01 1a4fB1 ASN 47 HB3 0.03 0.06 0.21 -0.04 2.79 3.04 1a4fB1 ASN 47 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.96 1a4fB1 ASN 47 HD22 0.02 0.05 0.02 -0.04 7.74 7.78 1a4fB1 LEU 48 H 0.04 0.24 0.09 -0.55 8.37 8.19 1a4fB1 LEU 48 HA 0.03 0.13 0.58 -0.75 4.35 4.34 1a4fB1 LEU 48 HB2 0.04 0.04 0.06 -0.04 1.64 1.75 1a4fB1 LEU 48 HB3 0.03 -0.00 0.09 -0.04 1.64 1.71 1a4fB1 LEU 48 HG 0.09 0.02 -0.57 -0.04 1.64 1.14 1a4fB1 LEU 48 HD13 0.07 0.02 -0.09 -0.04 0.93 0.90 1a4fB1 LEU 48 HD23 0.10 0.04 -0.14 -0.04 0.89 0.86 1a4fB1 SER 49 H 0.02 0.10 -0.12 -0.55 8.46 7.92 1a4fB1 SER 49 HA 0.02 0.16 0.44 -0.75 4.49 4.36 1a4fB1 SER 49 HB2 0.02 0.06 0.08 -0.04 3.95 4.07 1a4fB1 SER 49 HB3 0.02 -0.05 0.08 -0.04 3.93 3.94 1a4fB1 SER 50 H 0.01 0.11 -0.07 -0.55 8.46 7.96 1a4fB1 SER 50 HA 0.00 0.33 0.66 -0.75 4.49 4.72 1a4fB1 SER 50 HB2 0.00 0.12 0.12 -0.04 3.95 4.14 1a4fB1 SER 50 HB3 0.00 0.09 -0.25 -0.04 3.93 3.73 1a4fB1 PRO 51 HA -0.02 0.17 0.41 -0.51 4.44 4.50 1a4fB1 PRO 51 HB2 -0.02 0.05 -0.01 -0.04 2.28 2.26 1a4fB1 PRO 51 HB3 -0.03 0.12 0.10 -0.04 2.02 2.17 1a4fB1 PRO 51 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 1a4fB1 PRO 51 HG3 -0.02 0.14 0.09 -0.04 2.03 2.20 1a4fB1 PRO 51 HD2 -0.01 0.08 0.26 -0.04 3.68 3.97 1a4fB1 PRO 51 HD3 -0.01 0.27 0.16 -0.04 3.65 4.03 1a4fB1 THR 52 H -0.01 0.16 -0.13 -0.55 8.28 7.75 1a4fB1 THR 52 HA -0.01 0.15 0.42 -0.75 4.39 4.20 1a4fB1 THR 52 HB -0.01 -0.02 0.07 -0.04 4.32 4.32 1a4fB1 THR 52 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.05 1a4fB1 ALA 53 H 0.00 -0.02 -0.33 -0.55 8.40 7.51 1a4fB1 ALA 53 HA 0.00 0.13 0.53 -0.75 4.34 4.25 1a4fB1 ALA 53 HB3 0.01 -0.04 -0.04 -0.04 1.41 1.30 1a4fB1 ILE 54 H -0.00 0.37 -0.35 -0.55 8.25 7.72 1a4fB1 ILE 54 HA 0.02 0.13 0.65 -0.75 4.18 4.23 1a4fB1 ILE 54 HB -0.01 -0.04 0.13 -0.04 1.89 1.92 1a4fB1 ILE 54 HG12 -0.00 -0.00 -0.02 -0.04 1.49 1.42 1a4fB1 ILE 54 HG13 0.01 -0.16 -0.02 -0.04 1.21 1.00 1a4fB1 ILE 54 HG23 -0.02 0.01 -0.20 -0.04 0.93 0.68 1a4fB1 ILE 54 HD13 -0.01 0.02 -0.39 -0.04 0.88 0.46 1a4fB1 LEU 55 H -0.01 0.64 -0.08 -0.55 8.37 8.37 1a4fB1 LEU 55 HA -0.01 0.02 0.46 -0.75 4.35 4.06 1a4fB1 LEU 55 HB2 -0.01 0.34 0.28 -0.04 1.64 2.21 1a4fB1 LEU 55 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.58 1a4fB1 LEU 55 HG -0.02 -0.04 -0.00 -0.04 1.64 1.54 1a4fB1 LEU 55 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1a4fB1 LEU 55 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 1a4fB1 GLY 56 H -0.00 0.25 -0.38 -0.55 8.43 7.75 1a4fB1 GLY 56 HA2 -0.01 0.17 0.84 -0.51 4.01 4.50 1a4fB1 GLY 56 HA3 -0.01 -0.04 0.29 -0.51 4.01 3.74 1a4fB1 ASN 57 H 0.01 0.36 -0.23 -0.55 8.53 8.12 1a4fB1 ASN 57 HA 0.00 0.06 0.61 -0.75 4.76 4.68 1a4fB1 ASN 57 HB2 0.03 0.40 0.32 -0.04 2.88 3.59 1a4fB1 ASN 57 HB3 0.04 -0.04 0.25 -0.04 2.79 3.00 1a4fB1 ASN 57 HD21 0.10 0.24 0.08 -0.04 7.03 7.41 1a4fB1 ASN 57 HD22 0.06 0.56 0.20 -0.04 7.74 8.52 1a4fB1 PRO 58 HA -0.03 0.07 0.44 -0.51 4.44 4.41 1a4fB1 PRO 58 HB2 -0.04 0.02 0.05 -0.04 2.28 2.27 1a4fB1 PRO 58 HB3 -0.03 0.02 0.13 -0.04 2.02 2.10 1a4fB1 PRO 58 HG2 -0.02 0.02 0.13 -0.04 2.03 2.12 1a4fB1 PRO 58 HG3 -0.02 0.19 0.13 -0.04 2.03 2.28 1a4fB1 PRO 58 HD2 -0.03 0.07 0.26 -0.04 3.68 3.95 1a4fB1 PRO 58 HD3 -0.01 0.20 0.42 -0.04 3.65 4.22 1a4fB1 MET 59 H -0.10 0.19 -0.16 -0.55 8.47 7.86 1a4fB1 MET 59 HA -0.25 0.17 0.78 -0.75 4.52 4.47 1a4fB1 MET 59 HB2 -0.42 0.12 0.13 -0.04 2.15 1.93 1a4fB1 MET 59 HB3 -1.20 0.01 0.03 -0.04 2.03 0.83 1a4fB1 MET 59 HG2 -0.23 0.01 -0.01 -0.04 2.63 2.36 1a4fB1 MET 59 HG3 -0.15 -0.07 -0.10 -0.04 2.56 2.20 1a4fB1 MET 59 HE3 -0.17 0.01 -0.01 -0.04 2.10 1.88 1a4fB1 VAL 60 H -0.04 0.15 -0.23 -0.55 8.24 7.58 1a4fB1 VAL 60 HA 0.19 0.04 0.47 -0.75 4.13 4.08 1a4fB1 VAL 60 HB 0.03 0.29 0.15 -0.04 2.12 2.55 1a4fB1 VAL 60 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 1a4fB1 VAL 60 HG23 0.19 -0.01 0.03 -0.04 0.95 1.11 1a4fB1 ARG 61 H -0.02 0.32 -0.24 -0.55 8.46 7.97 1a4fB1 ARG 61 HA 0.00 0.03 0.34 -0.75 4.34 3.96 1a4fB1 ARG 61 HB2 -0.02 -0.00 0.09 -0.04 1.90 1.93 1a4fB1 ARG 61 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.73 1a4fB1 ARG 61 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.60 1a4fB1 ARG 61 HG3 -0.01 0.24 0.01 -0.04 1.67 1.87 1a4fB1 ARG 61 HD2 -0.01 0.19 -0.01 -0.04 3.22 3.34 1a4fB1 ARG 61 HD3 -0.01 -0.07 -0.06 -0.04 3.22 3.03 1a4fB1 ALA 62 H -0.04 0.50 -0.19 -0.55 8.40 8.13 1a4fB1 ALA 62 HA 0.00 -0.02 0.32 -0.75 4.34 3.88 1a4fB1 ALA 62 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1a4fB1 HIS 63 H 0.08 0.56 -0.27 -0.55 8.41 8.23 1a4fB1 HIS 63 HA 0.09 -0.01 0.52 -0.75 4.63 4.49 1a4fB1 HIS 63 HB2 0.08 0.05 0.10 -0.04 3.26 3.45 1a4fB1 HIS 63 HB3 0.22 0.06 0.11 -0.04 3.20 3.55 1a4fB1 HIS 63 HD2 0.22 -0.00 0.02 -0.04 6.97 7.16 1a4fB1 HIS 63 HE1 0.42 0.00 -0.06 -0.04 7.75 8.07 1a4fB1 GLY 64 H 0.08 0.69 -0.18 -0.55 8.43 8.48 1a4fB1 GLY 64 HA2 0.01 -0.04 0.35 -0.51 4.01 3.82 1a4fB1 GLY 64 HA3 0.02 0.15 -0.06 -0.51 4.01 3.62 1a4fB1 LYS 65 H 0.01 0.59 -0.23 -0.55 8.42 8.23 1a4fB1 LYS 65 HA 0.02 0.02 0.35 -0.75 4.32 3.96 1a4fB1 LYS 65 HB2 0.01 0.09 0.14 -0.04 1.87 2.06 1a4fB1 LYS 65 HB3 0.02 0.17 0.10 -0.04 1.79 2.03 1a4fB1 LYS 65 HG2 0.03 -0.05 -0.10 -0.04 1.46 1.30 1a4fB1 LYS 65 HG3 0.00 -0.15 -0.03 -0.04 1.46 1.24 1a4fB1 LYS 65 HD2 0.01 0.08 0.00 -0.04 1.69 1.73 1a4fB1 LYS 65 HD3 0.02 0.01 -0.06 -0.04 1.68 1.60 1a4fB1 LYS 65 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 1a4fB1 LYS 65 HE3 -0.00 -0.09 -0.01 -0.04 2.99 2.85 1a4fB1 LYS 66 H -0.01 0.42 -0.26 -0.55 8.42 8.01 1a4fB1 LYS 66 HA 0.04 -0.02 0.35 -0.75 4.32 3.93 1a4fB1 LYS 66 HB2 -0.11 0.18 0.18 -0.04 1.87 2.08 1a4fB1 LYS 66 HB3 -0.00 -0.06 -0.08 -0.04 1.79 1.61 1a4fB1 LYS 66 HG2 0.04 -0.06 0.03 -0.04 1.46 1.43 1a4fB1 LYS 66 HG3 0.04 0.11 0.06 -0.04 1.46 1.62 1a4fB1 LYS 66 HD2 0.15 0.01 -0.00 -0.04 1.69 1.81 1a4fB1 LYS 66 HD3 0.09 -0.02 -0.01 -0.04 1.68 1.70 1a4fB1 LYS 66 HE2 0.06 -0.00 -0.02 -0.04 2.99 2.98 1a4fB1 LYS 66 HE3 0.09 -0.00 -0.02 -0.04 2.99 3.01 1a4fB1 VAL 67 H -0.11 0.61 0.01 -0.55 8.24 8.20 1a4fB1 VAL 67 HA 0.06 0.02 0.53 -0.75 4.13 3.98 1a4fB1 VAL 67 HB 0.06 0.12 0.19 -0.04 2.12 2.45 1a4fB1 VAL 67 HG13 0.24 -0.02 -0.11 -0.04 0.97 1.04 1a4fB1 VAL 67 HG23 -0.09 0.06 0.01 -0.04 0.95 0.88 1a4fB1 LEU 68 H 0.14 0.59 -0.07 -0.55 8.37 8.48 1a4fB1 LEU 68 HA 0.44 -0.02 0.27 -0.75 4.35 4.29 1a4fB1 LEU 68 HB2 0.15 0.16 0.18 -0.04 1.64 2.08 1a4fB1 LEU 68 HB3 0.34 -0.03 -0.01 -0.04 1.64 1.89 1a4fB1 LEU 68 HG 0.09 0.01 -0.06 -0.04 1.64 1.65 1a4fB1 LEU 68 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 1a4fB1 LEU 68 HD23 0.38 -0.01 0.00 -0.04 0.89 1.23 1a4fB1 THR 69 H 0.17 0.44 -0.34 -0.55 8.28 7.99 1a4fB1 THR 69 HA 0.31 0.00 0.45 -0.75 4.39 4.40 1a4fB1 THR 69 HB 0.09 0.14 0.13 -0.04 4.32 4.65 1a4fB1 THR 69 HG23 0.09 -0.02 -0.04 -0.04 1.22 1.21 1a4fB1 SER 70 H 0.13 0.52 -0.16 -0.55 8.46 8.40 1a4fB1 SER 70 HA -0.03 -0.00 0.40 -0.75 4.49 4.10 1a4fB1 SER 70 HB2 0.08 0.23 0.28 -0.04 3.95 4.50 1a4fB1 SER 70 HB3 0.08 -0.03 0.01 -0.04 3.93 3.95 1a4fB1 PHE 71 H 0.30 0.36 -0.23 -0.55 8.34 8.21 1a4fB1 PHE 71 HA 0.07 0.04 0.41 -0.75 4.62 4.38 1a4fB1 PHE 71 HB2 0.07 0.15 0.13 -0.04 3.15 3.46 1a4fB1 PHE 71 HB3 -0.06 -0.04 0.03 -0.04 3.06 2.95 1a4fB1 PHE 71 HD2 0.07 0.04 -0.09 -0.04 7.28 7.27 1a4fB1 PHE 71 HE2 0.04 -0.03 -0.07 -0.04 7.38 7.28 1a4fB1 PHE 71 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.22 1a4fB1 GLY 72 H 0.00 0.38 -0.49 -0.55 8.43 7.78 1a4fB1 GLY 72 HA2 -1.10 -0.00 0.29 -0.51 4.01 2.68 1a4fB1 GLY 72 HA3 -0.04 0.12 0.29 -0.51 4.01 3.87 1a4fB1 ASP 73 H -0.06 0.35 -0.17 -0.55 8.40 7.96 1a4fB1 ASP 73 HA -0.09 0.01 0.44 -0.75 4.63 4.25 1a4fB1 ASP 73 HB2 -0.22 0.14 0.12 -0.04 2.71 2.71 1a4fB1 ASP 73 HB3 -0.19 -0.04 0.04 -0.04 2.70 2.47 1a4fB1 ALA 74 H -0.04 0.42 -0.37 -0.55 8.40 7.87 1a4fB1 ALA 74 HA 0.02 0.03 0.39 -0.75 4.34 4.03 1a4fB1 ALA 74 HB3 0.13 0.10 0.06 -0.04 1.41 1.66 1a4fB1 VAL 75 H -0.30 0.44 -0.16 -0.55 8.24 7.67 1a4fB1 VAL 75 HA -0.37 -0.03 0.32 -0.75 4.13 3.29 1a4fB1 VAL 75 HB -0.75 0.07 0.11 -0.04 2.12 1.51 1a4fB1 VAL 75 HG13 -0.29 -0.02 -0.18 -0.04 0.97 0.44 1a4fB1 VAL 75 HG23 -0.55 0.03 -0.04 -0.04 0.95 0.35 1a4fB1 LYS 76 H -0.18 0.36 -0.51 -0.55 8.42 7.54 1a4fB1 LYS 76 HA -0.10 0.06 0.56 -0.75 4.32 4.08 1a4fB1 LYS 76 HB2 -0.07 0.06 0.11 -0.04 1.87 1.93 1a4fB1 LYS 76 HB3 -0.04 -0.07 0.05 -0.04 1.79 1.68 1a4fB1 LYS 76 HG2 -0.06 0.39 0.06 -0.04 1.46 1.82 1a4fB1 LYS 76 HG3 0.03 -0.07 -0.01 -0.04 1.46 1.36 1a4fB1 LYS 76 HD2 -0.10 0.02 -0.46 -0.04 1.69 1.12 1a4fB1 LYS 76 HD3 -0.06 -0.02 -0.18 -0.04 1.68 1.38 1a4fB1 LYS 76 HE2 0.11 -0.01 -0.05 -0.04 2.99 3.01 1a4fB1 LYS 76 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.95 1a4fB1 ASN 77 H -0.12 0.44 -0.30 -0.55 8.53 8.01 1a4fB1 ASN 77 HA -0.07 0.11 0.81 -0.75 4.76 4.86 1a4fB1 ASN 77 HB2 -0.07 0.24 0.14 -0.04 2.88 3.15 1a4fB1 ASN 77 HB3 -0.05 -0.23 0.16 -0.04 2.79 2.63 1a4fB1 ASN 77 HD21 -0.07 -0.05 -0.02 -0.04 7.03 6.85 1a4fB1 ASN 77 HD22 -0.10 0.25 0.07 -0.04 7.74 7.92 1a4fB1 LEU 78 H -0.19 0.25 -0.26 -0.55 8.37 7.62 1a4fB1 LEU 78 HA -0.12 0.18 0.28 -0.75 4.35 3.93 1a4fB1 LEU 78 HB2 -0.48 -0.05 0.01 -0.04 1.64 1.08 1a4fB1 LEU 78 HB3 -0.95 -0.04 0.09 -0.04 1.64 0.71 1a4fB1 LEU 78 HG -0.42 0.22 0.01 -0.04 1.64 1.41 1a4fB1 LEU 78 HD13 -0.87 -0.04 0.02 -0.04 0.93 -0.00 1a4fB1 LEU 78 HD23 -0.71 -0.01 -0.07 -0.04 0.89 0.05 1a4fB1 ASP 79 H -0.02 -0.03 -0.72 -0.55 8.40 7.08 1a4fB1 ASP 79 HA 0.14 0.29 1.02 -0.75 4.63 5.33 1a4fB1 ASP 79 HB2 0.03 -0.02 0.01 -0.04 2.71 2.69 1a4fB1 ASP 79 HB3 0.06 0.01 0.12 -0.04 2.70 2.85 1a4fB1 ASN 80 H 0.01 0.34 -0.02 -0.55 8.53 8.31 1a4fB1 ASN 80 HA 0.02 0.09 0.64 -0.75 4.76 4.75 1a4fB1 ASN 80 HB2 -0.00 0.02 0.05 -0.04 2.88 2.90 1a4fB1 ASN 80 HB3 -0.02 0.08 0.14 -0.04 2.79 2.95 1a4fB1 ASN 80 HD21 -0.03 0.01 0.00 -0.04 7.03 6.97 1a4fB1 ASN 80 HD22 -0.04 0.06 0.03 -0.04 7.74 7.75 1a4fB1 ILE 81 H 0.08 0.28 -0.41 -0.55 8.25 7.66 1a4fB1 ILE 81 HA 0.11 0.10 0.32 -0.75 4.18 3.96 1a4fB1 ILE 81 HB 0.13 0.04 0.00 -0.04 1.89 2.02 1a4fB1 ILE 81 HG12 0.10 0.06 -0.07 -0.04 1.49 1.54 1a4fB1 ILE 81 HG13 0.16 0.18 -0.12 -0.04 1.21 1.40 1a4fB1 ILE 81 HG23 0.20 -0.01 -0.14 -0.04 0.93 0.95 1a4fB1 ILE 81 HD13 0.16 -0.01 -0.07 -0.04 0.88 0.92 1a4fB1 LYS 82 H 0.07 0.12 -0.23 -0.55 8.42 7.83 1a4fB1 LYS 82 HA 0.06 0.11 0.39 -0.75 4.32 4.13 1a4fB1 LYS 82 HB2 0.04 0.07 0.09 -0.04 1.87 2.04 1a4fB1 LYS 82 HB3 0.03 -0.09 0.11 -0.04 1.79 1.80 1a4fB1 LYS 82 HG2 0.01 -0.01 -0.21 -0.04 1.46 1.21 1a4fB1 LYS 82 HG3 0.01 0.05 -0.00 -0.04 1.46 1.48 1a4fB1 LYS 82 HD2 0.02 0.04 0.00 -0.04 1.69 1.71 1a4fB1 LYS 82 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 1a4fB1 LYS 82 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1a4fB1 LYS 82 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1a4fB1 ASN 83 H 0.01 0.11 -0.08 -0.55 8.53 8.03 1a4fB1 ASN 83 HA -0.02 0.02 0.41 -0.75 4.76 4.42 1a4fB1 ASN 83 HB2 -0.02 0.03 0.11 -0.04 2.88 2.96 1a4fB1 ASN 83 HB3 -0.03 0.04 -0.06 -0.04 2.79 2.69 1a4fB1 ASN 83 HD21 -0.01 0.01 0.03 -0.04 7.03 7.03 1a4fB1 ASN 83 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 1a4fB1 THR 84 H -0.06 0.38 -0.39 -0.55 8.28 7.67 1a4fB1 THR 84 HA -0.21 -0.00 0.40 -0.75 4.39 3.83 1a4fB1 THR 84 HB -0.19 0.21 0.09 -0.04 4.32 4.39 1a4fB1 THR 84 HG23 -0.86 -0.02 -0.21 -0.04 1.22 0.08 1a4fB1 PHE 85 H 0.03 0.47 -0.07 -0.55 8.34 8.22 1a4fB1 PHE 85 HA -0.08 0.13 0.86 -0.75 4.62 4.77 1a4fB1 PHE 85 HB2 -0.10 0.13 0.01 -0.04 3.15 3.14 1a4fB1 PHE 85 HB3 -0.15 -0.08 -0.01 -0.04 3.06 2.78 1a4fB1 PHE 85 HD2 -0.14 0.09 0.01 -0.04 7.28 7.20 1a4fB1 PHE 85 HE2 -0.21 -0.04 -0.07 -0.04 7.38 7.02 1a4fB1 PHE 85 HZ -0.28 0.15 -0.17 -0.04 7.32 6.98 1a4fB1 ALA 86 H -0.00 0.39 -0.24 -0.55 8.40 7.99 1a4fB1 ALA 86 HA -0.00 0.05 0.37 -0.75 4.34 4.01 1a4fB1 ALA 86 HB3 -0.02 0.05 0.09 -0.04 1.41 1.50 1a4fB1 GLN 87 H -0.03 0.26 -0.18 -0.55 8.47 7.97 1a4fB1 GLN 87 HA -0.02 0.06 0.42 -0.75 4.36 4.07 1a4fB1 GLN 87 HB2 -0.02 0.01 0.05 -0.04 2.15 2.15 1a4fB1 GLN 87 HB3 -0.03 0.05 0.11 -0.04 2.02 2.11 1a4fB1 GLN 87 HG2 -0.02 0.03 -0.05 -0.04 2.40 2.32 1a4fB1 GLN 87 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.32 1a4fB1 GLN 87 HE21 -0.02 0.00 0.00 -0.04 6.97 6.92 1a4fB1 GLN 87 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 1a4fB1 LEU 88 H 0.03 0.21 -0.38 -0.55 8.37 7.68 1a4fB1 LEU 88 HA 0.11 0.01 0.54 -0.75 4.35 4.26 1a4fB1 LEU 88 HB2 0.16 0.15 0.14 -0.04 1.64 2.05 1a4fB1 LEU 88 HB3 0.17 -0.03 0.04 -0.04 1.64 1.79 1a4fB1 LEU 88 HG 0.01 -0.01 0.02 -0.04 1.64 1.63 1a4fB1 LEU 88 HD13 0.07 0.01 0.02 -0.04 0.93 0.99 1a4fB1 LEU 88 HD23 0.14 -0.01 0.00 -0.04 0.89 0.98 1a4fB1 SER 89 H 0.03 0.52 -0.09 -0.55 8.46 8.37 1a4fB1 SER 89 HA -0.01 0.14 0.62 -0.75 4.49 4.48 1a4fB1 SER 89 HB2 -0.03 0.17 0.17 -0.04 3.95 4.21 1a4fB1 SER 89 HB3 -0.04 0.09 0.17 -0.04 3.93 4.11 1a4fB1 GLU 90 H -0.02 0.39 -0.14 -0.55 8.60 8.28 1a4fB1 GLU 90 HA -0.08 0.03 0.45 -0.75 4.29 3.94 1a4fB1 GLU 90 HB2 -0.03 0.15 0.13 -0.04 2.09 2.30 1a4fB1 GLU 90 HB3 -0.05 -0.02 -0.05 -0.04 1.99 1.83 1a4fB1 GLU 90 HG2 -0.05 -0.01 0.06 -0.04 2.34 2.30 1a4fB1 GLU 90 HG3 -0.03 0.15 0.11 -0.04 2.34 2.52 1a4fB1 LEU 91 H -0.02 0.44 -0.11 -0.55 8.37 8.13 1a4fB1 LEU 91 HA -0.09 0.05 0.60 -0.75 4.35 4.15 1a4fB1 LEU 91 HB2 -0.06 0.03 0.13 -0.04 1.64 1.71 1a4fB1 LEU 91 HB3 -0.06 0.09 0.19 -0.04 1.64 1.81 1a4fB1 LEU 91 HG -0.33 -0.01 -0.33 -0.04 1.64 0.93 1a4fB1 LEU 91 HD13 -0.09 -0.01 0.02 -0.04 0.93 0.81 1a4fB1 LEU 91 HD23 -0.14 -0.00 -0.02 -0.04 0.89 0.69 1a4fB1 HIS 92 H 0.11 0.67 -0.01 -0.55 8.41 8.63 1a4fB1 HIS 92 HA 0.01 0.01 0.54 -0.75 4.63 4.43 1a4fB1 HIS 92 HB2 0.07 0.14 0.15 -0.04 3.26 3.59 1a4fB1 HIS 92 HB3 0.41 -0.06 -0.03 -0.04 3.20 3.47 1a4fB1 HIS 92 HD2 0.11 -0.03 -0.02 -0.04 6.97 6.98 1a4fB1 HIS 92 HE1 0.02 -0.04 0.01 -0.04 7.75 7.69 1a4fB1 CYS 93 H 0.00 0.71 -0.01 -0.55 8.50 8.66 1a4fB1 CYS 93 HA -0.21 0.08 0.69 -0.75 4.58 4.39 1a4fB1 CYS 93 HB2 -0.29 0.04 0.11 -0.04 2.97 2.79 1a4fB1 CYS 93 HB3 -1.06 -0.01 -0.09 -0.04 2.97 1.78 1a4fB1 ASP 94 H -0.17 0.30 0.08 -0.55 8.40 8.06 1a4fB1 ASP 94 HA -0.18 0.06 0.37 -0.75 4.63 4.13 1a4fB1 ASP 94 HB2 -0.10 0.26 0.20 -0.04 2.71 3.03 1a4fB1 ASP 94 HB3 -0.08 -0.06 -0.03 -0.04 2.70 2.49 1a4fB1 LYS 95 H -0.18 0.25 -0.03 -0.55 8.42 7.91 1a4fB1 LYS 95 HA -0.16 0.11 0.82 -0.75 4.32 4.34 1a4fB1 LYS 95 HB2 -0.10 -0.04 0.24 -0.04 1.87 1.93 1a4fB1 LYS 95 HB3 -0.12 0.12 0.19 -0.04 1.79 1.95 1a4fB1 LYS 95 HG2 -0.06 -0.06 0.03 -0.04 1.46 1.33 1a4fB1 LYS 95 HG3 -0.05 0.01 0.05 -0.04 1.46 1.43 1a4fB1 LYS 95 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.58 1a4fB1 LYS 95 HD3 -0.06 0.07 -0.07 -0.04 1.68 1.57 1a4fB1 LYS 95 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.84 1a4fB1 LYS 95 HE3 -0.06 0.04 -0.06 -0.04 2.99 2.87 1a4fB1 LEU 96 H -0.16 0.37 0.06 -0.55 8.37 8.09 1a4fB1 LEU 96 HA 0.04 0.09 0.62 -0.75 4.35 4.35 1a4fB1 LEU 96 HB2 -0.08 0.04 0.25 -0.04 1.64 1.81 1a4fB1 LEU 96 HB3 -0.04 -0.06 0.00 -0.04 1.64 1.50 1a4fB1 LEU 96 HG -0.18 -0.05 -0.02 -0.04 1.64 1.35 1a4fB1 LEU 96 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.70 1a4fB1 LEU 96 HD23 -0.34 0.14 -0.20 -0.04 0.89 0.44 1a4fB1 HIS 97 H -0.20 0.11 -0.35 -0.55 8.41 7.42 1a4fB1 HIS 97 HA 0.15 0.18 0.33 -0.75 4.63 4.54 1a4fB1 HIS 97 HB2 0.16 0.38 -0.06 -0.04 3.26 3.69 1a4fB1 HIS 97 HB3 0.13 -0.14 0.21 -0.04 3.20 3.36 1a4fB1 HIS 97 HD2 0.10 -0.01 0.03 -0.04 6.97 7.03 1a4fB1 HIS 97 HE1 0.02 -0.06 -0.03 -0.04 7.75 7.64 1a4fB1 VAL 98 H 0.16 0.54 0.10 -0.55 8.24 8.49 1a4fB1 VAL 98 HA 0.03 0.05 0.54 -0.75 4.13 4.00 1a4fB1 VAL 98 HB 0.11 0.01 0.02 -0.04 2.12 2.23 1a4fB1 VAL 98 HG13 -0.25 -0.01 -0.17 -0.04 0.97 0.49 1a4fB1 VAL 98 HG23 -0.53 -0.00 -0.08 -0.04 0.95 0.30 1a4fB1 ASP 99 H 0.02 0.09 0.15 -0.55 8.40 8.12 1a4fB1 ASP 99 HA -0.21 0.24 0.54 -0.75 4.63 4.45 1a4fB1 ASP 99 HB2 -0.04 0.13 0.11 -0.04 2.71 2.88 1a4fB1 ASP 99 HB3 -0.06 -0.10 0.16 -0.04 2.70 2.66 1a4fB1 PRO 100 HA -1.07 0.06 0.30 -0.51 4.44 3.21 1a4fB1 PRO 100 HB2 -0.16 0.01 0.02 -0.04 2.28 2.10 1a4fB1 PRO 100 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1a4fB1 PRO 100 HG2 -0.46 0.09 0.11 -0.04 2.03 1.74 1a4fB1 PRO 100 HG3 -0.17 0.10 0.12 -0.04 2.03 2.04 1a4fB1 PRO 100 HD2 -0.43 0.07 0.19 -0.04 3.68 3.47 1a4fB1 PRO 100 HD3 -0.75 0.30 0.28 -0.04 3.65 3.44 1a4fB1 GLU 101 H -0.18 0.13 -0.44 -0.55 8.60 7.56 1a4fB1 GLU 101 HA -0.04 0.08 0.52 -0.75 4.29 4.10 1a4fB1 GLU 101 HB2 -0.06 0.03 0.07 -0.04 2.09 2.09 1a4fB1 GLU 101 HB3 -0.07 0.03 0.07 -0.04 1.99 1.98 1a4fB1 GLU 101 HG2 -0.04 0.04 0.00 -0.04 2.34 2.30 1a4fB1 GLU 101 HG3 -0.01 -0.02 -0.06 -0.04 2.34 2.21 1a4fB1 ASN 102 H -0.17 0.72 -0.05 -0.55 8.53 8.48 1a4fB1 ASN 102 HA 0.04 0.05 0.49 -0.75 4.76 4.59 1a4fB1 ASN 102 HB2 -0.07 0.10 -0.06 -0.04 2.88 2.81 1a4fB1 ASN 102 HB3 0.09 -0.01 0.05 -0.04 2.79 2.88 1a4fB1 ASN 102 HD21 0.22 -0.01 0.06 -0.04 7.03 7.26 1a4fB1 ASN 102 HD22 -0.03 0.19 0.14 -0.04 7.74 7.99 1a4fB1 PHE 103 H -0.16 0.30 -0.44 -0.55 8.34 7.49 1a4fB1 PHE 103 HA 0.01 0.07 0.47 -0.75 4.62 4.41 1a4fB1 PHE 103 HB2 -0.01 0.16 0.10 -0.04 3.15 3.36 1a4fB1 PHE 103 HB3 -0.04 -0.04 0.05 -0.04 3.06 2.99 1a4fB1 PHE 103 HD2 -0.03 0.03 -0.06 -0.04 7.28 7.17 1a4fB1 PHE 103 HE2 0.05 0.03 -0.21 -0.04 7.38 7.21 1a4fB1 PHE 103 HZ 0.13 0.03 -0.18 -0.04 7.32 7.25 1a4fB1 ARG 104 H 0.11 0.32 -0.17 -0.55 8.46 8.17 1a4fB1 ARG 104 HA 0.12 0.05 0.52 -0.75 4.34 4.27 1a4fB1 ARG 104 HB2 0.08 0.02 0.08 -0.04 1.90 2.03 1a4fB1 ARG 104 HB3 0.04 0.13 0.17 -0.04 1.80 2.11 1a4fB1 ARG 104 HG2 0.06 -0.05 -0.01 -0.04 1.67 1.63 1a4fB1 ARG 104 HG3 0.04 0.00 -0.01 -0.04 1.67 1.67 1a4fB1 ARG 104 HD2 0.02 0.02 -0.06 -0.04 3.22 3.15 1a4fB1 ARG 104 HD3 0.03 0.02 -0.58 -0.04 3.22 2.65 1a4fB1 LEU 105 H 0.03 0.38 -0.10 -0.55 8.37 8.14 1a4fB1 LEU 105 HA 0.01 0.04 0.49 -0.75 4.35 4.14 1a4fB1 LEU 105 HB2 -0.06 0.10 0.14 -0.04 1.64 1.78 1a4fB1 LEU 105 HB3 -0.33 0.00 -0.01 -0.04 1.64 1.26 1a4fB1 LEU 105 HG -0.10 0.15 0.06 -0.04 1.64 1.71 1a4fB1 LEU 105 HD13 -0.40 -0.01 -0.02 -0.04 0.93 0.47 1a4fB1 LEU 105 HD23 -0.29 -0.01 -0.01 -0.04 0.89 0.55 1a4fB1 LEU 106 H 0.12 0.38 -0.34 -0.55 8.37 7.99 1a4fB1 LEU 106 HA 0.14 0.05 0.47 -0.75 4.35 4.25 1a4fB1 LEU 106 HB2 0.16 0.03 0.08 -0.04 1.64 1.87 1a4fB1 LEU 106 HB3 0.19 0.13 0.11 -0.04 1.64 2.03 1a4fB1 LEU 106 HG 0.22 -0.02 -0.30 -0.04 1.64 1.50 1a4fB1 LEU 106 HD13 0.12 -0.02 -0.03 -0.04 0.93 0.96 1a4fB1 LEU 106 HD23 0.21 0.00 -0.05 -0.04 0.89 1.01 1a4fB1 GLY 107 H 0.16 0.43 -0.12 -0.55 8.43 8.35 1a4fB1 GLY 107 HA2 0.10 0.02 0.47 -0.51 4.01 4.09 1a4fB1 GLY 107 HA3 0.17 0.06 0.27 -0.51 4.01 4.00 1a4fB1 ASP 108 H 0.11 0.49 -0.34 -0.55 8.40 8.11 1a4fB1 ASP 108 HA 0.10 0.01 0.52 -0.75 4.63 4.50 1a4fB1 ASP 108 HB2 0.12 0.19 0.12 -0.04 2.71 3.10 1a4fB1 ASP 108 HB3 0.11 -0.04 -0.06 -0.04 2.70 2.66 1a4fB1 ILE 109 H 0.11 0.43 -0.19 -0.55 8.25 8.05 1a4fB1 ILE 109 HA 0.04 0.03 0.57 -0.75 4.18 4.06 1a4fB1 ILE 109 HB 0.08 0.10 0.17 -0.04 1.89 2.20 1a4fB1 ILE 109 HG12 0.01 -0.03 -0.03 -0.04 1.49 1.39 1a4fB1 ILE 109 HG13 0.13 -0.02 -0.01 -0.04 1.21 1.27 1a4fB1 ILE 109 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 1a4fB1 ILE 109 HD13 0.17 0.03 -0.11 -0.04 0.88 0.93 1a4fB1 LEU 110 H 0.01 0.48 -0.17 -0.55 8.37 8.14 1a4fB1 LEU 110 HA -0.11 0.00 0.37 -0.75 4.35 3.86 1a4fB1 LEU 110 HB2 -0.14 0.05 0.09 -0.04 1.64 1.60 1a4fB1 LEU 110 HB3 -0.13 0.15 0.16 -0.04 1.64 1.78 1a4fB1 LEU 110 HG -0.25 -0.02 -0.16 -0.04 1.64 1.16 1a4fB1 LEU 110 HD13 -0.16 -0.01 -0.05 -0.04 0.93 0.67 1a4fB1 LEU 110 HD23 -0.82 0.00 -0.04 -0.04 0.89 -0.01 1a4fB1 ILE 111 H 0.02 0.51 -0.18 -0.55 8.25 8.04 1a4fB1 ILE 111 HA -0.07 0.00 0.37 -0.75 4.18 3.74 1a4fB1 ILE 111 HB 0.11 0.19 0.14 -0.04 1.89 2.29 1a4fB1 ILE 111 HG12 0.13 0.32 0.11 -0.04 1.49 2.01 1a4fB1 ILE 111 HG13 0.21 -0.04 -0.03 -0.04 1.21 1.30 1a4fB1 ILE 111 HG23 0.32 -0.02 -0.09 -0.04 0.93 1.11 1a4fB1 ILE 111 HD13 0.31 -0.01 -0.17 -0.04 0.88 0.97 1a4fB1 ILE 112 H -0.01 0.46 -0.30 -0.55 8.25 7.85 1a4fB1 ILE 112 HA -0.01 -0.00 0.27 -0.75 4.18 3.68 1a4fB1 ILE 112 HB -0.01 0.20 0.17 -0.04 1.89 2.21 1a4fB1 ILE 112 HG12 0.04 -0.06 0.01 -0.04 1.49 1.44 1a4fB1 ILE 112 HG13 0.05 0.04 0.05 -0.04 1.21 1.32 1a4fB1 ILE 112 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1a4fB1 ILE 112 HD13 0.04 -0.01 -0.02 -0.04 0.88 0.85 1a4fB1 VAL 113 H -0.09 0.41 -0.22 -0.55 8.24 7.79 1a4fB1 VAL 113 HA -0.04 0.04 0.34 -0.75 4.13 3.71 1a4fB1 VAL 113 HB -0.13 0.09 0.13 -0.04 2.12 2.16 1a4fB1 VAL 113 HG13 -0.22 -0.01 -0.13 -0.04 0.97 0.57 1a4fB1 VAL 113 HG23 -0.05 0.02 -0.11 -0.04 0.95 0.77 1a4fB1 LEU 114 H -0.28 0.77 -0.01 -0.55 8.37 8.31 1a4fB1 LEU 114 HA -0.26 -0.01 0.52 -0.75 4.35 3.85 1a4fB1 LEU 114 HB2 -0.64 0.11 0.13 -0.04 1.64 1.21 1a4fB1 LEU 114 HB3 -0.51 -0.06 0.01 -0.04 1.64 1.04 1a4fB1 LEU 114 HG -0.32 0.05 -0.02 -0.04 1.64 1.32 1a4fB1 LEU 114 HD13 -0.85 -0.02 -0.10 -0.04 0.93 -0.08 1a4fB1 LEU 114 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.71 1a4fB1 ALA 115 H -0.41 0.51 -0.35 -0.55 8.40 7.60 1a4fB1 ALA 115 HA -0.51 0.00 0.22 -0.75 4.34 3.30 1a4fB1 ALA 115 HB3 -0.05 0.04 0.04 -0.04 1.41 1.40 1a4fB1 ALA 116 H -0.10 0.56 -0.09 -0.55 8.40 8.22 1a4fB1 ALA 116 HA -0.08 0.01 0.62 -0.75 4.34 4.14 1a4fB1 ALA 116 HB3 -0.07 -0.01 0.13 -0.04 1.41 1.43 1a4fB1 HIS 117 H -0.11 0.36 -0.44 -0.55 8.41 7.68 1a4fB1 HIS 117 HA -0.30 0.12 0.67 -0.75 4.63 4.37 1a4fB1 HIS 117 HB2 -0.61 0.05 0.13 -0.04 3.26 2.79 1a4fB1 HIS 117 HB3 -0.75 -0.05 0.03 -0.04 3.20 2.38 1a4fB1 HIS 117 HD2 -0.21 0.25 -0.00 -0.04 6.97 6.97 1a4fB1 HIS 117 HE1 -0.14 -0.05 -0.08 -0.04 7.75 7.44 1a4fB1 PHE 118 H -0.10 0.41 -0.01 -0.55 8.34 8.09 1a4fB1 PHE 118 HA -0.02 0.17 0.83 -0.75 4.62 4.85 1a4fB1 PHE 118 HB2 -0.08 0.10 0.02 -0.04 3.15 3.15 1a4fB1 PHE 118 HB3 0.04 -0.13 -0.02 -0.04 3.06 2.90 1a4fB1 PHE 118 HD2 -0.16 0.03 0.00 -0.04 7.28 7.11 1a4fB1 PHE 118 HE2 -0.15 -0.02 -0.09 -0.04 7.38 7.09 1a4fB1 PHE 118 HZ -0.13 -0.02 -0.40 -0.04 7.32 6.73 1a4fB1 ALA 119 H 0.01 0.35 -0.09 -0.55 8.40 8.12 1a4fB1 ALA 119 HA 0.04 0.15 0.34 -0.75 4.34 4.11 1a4fB1 ALA 119 HB3 0.02 0.03 0.04 -0.04 1.41 1.45 1a4fB1 LYS 120 H 0.06 0.13 0.18 -0.55 8.42 8.24 1a4fB1 LYS 120 HA 0.09 0.09 0.28 -0.75 4.32 4.02 1a4fB1 LYS 120 HB2 0.05 0.02 0.09 -0.04 1.87 1.98 1a4fB1 LYS 120 HB3 0.05 -0.02 0.12 -0.04 1.79 1.90 1a4fB1 LYS 120 HG2 0.04 0.01 0.03 -0.04 1.46 1.50 1a4fB1 LYS 120 HG3 0.03 0.00 0.10 -0.04 1.46 1.56 1a4fB1 LYS 120 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 1a4fB1 LYS 120 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 1a4fB1 LYS 120 HE2 0.02 0.00 0.01 -0.04 2.99 2.99 1a4fB1 LYS 120 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1a4fB1 GLU 121 H 0.13 0.56 -0.39 -0.55 8.60 8.36 1a4fB1 GLU 121 HA 0.07 0.00 0.41 -0.75 4.29 4.02 1a4fB1 GLU 121 HB2 0.11 -0.01 0.09 -0.04 2.09 2.24 1a4fB1 GLU 121 HB3 0.17 0.10 -0.05 -0.04 1.99 2.17 1a4fB1 GLU 121 HG2 -0.01 -0.05 -0.06 -0.04 2.34 2.18 1a4fB1 GLU 121 HG3 0.04 -0.06 0.10 -0.04 2.34 2.37 1a4fB1 PHE 122 H 0.25 0.57 -0.51 -0.55 8.34 8.09 1a4fB1 PHE 122 HA 0.00 0.01 0.53 -0.75 4.62 4.42 1a4fB1 PHE 122 HB2 0.10 -0.01 -0.03 -0.04 3.15 3.18 1a4fB1 PHE 122 HB3 0.05 0.08 0.15 -0.04 3.06 3.30 1a4fB1 PHE 122 HD2 -0.04 0.02 -0.07 -0.04 7.28 7.15 1a4fB1 PHE 122 HE2 -0.24 -0.00 -0.09 -0.04 7.38 7.01 1a4fB1 PHE 122 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 1a4fB1 THR 123 H -0.03 0.22 -0.02 -0.55 8.28 7.90 1a4fB1 THR 123 HA -0.00 0.27 0.44 -0.75 4.39 4.34 1a4fB1 THR 123 HB -0.01 0.00 0.12 -0.04 4.32 4.40 1a4fB1 THR 123 HG23 0.02 0.13 -0.01 -0.04 1.22 1.32 1a4fB1 PRO 124 HA -0.07 0.11 0.44 -0.51 4.44 4.40 1a4fB1 PRO 124 HB2 -0.01 0.01 0.07 -0.04 2.28 2.31 1a4fB1 PRO 124 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 1a4fB1 PRO 124 HG2 0.00 0.07 0.09 -0.04 2.03 2.16 1a4fB1 PRO 124 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 1a4fB1 PRO 124 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 1a4fB1 PRO 124 HD3 -0.00 0.24 0.23 -0.04 3.65 4.07 1a4fB1 ASP 125 H -0.04 0.14 -0.22 -0.55 8.40 7.73 1a4fB1 ASP 125 HA -0.02 0.13 0.40 -0.75 4.63 4.39 1a4fB1 ASP 125 HB2 -0.01 0.01 -0.00 -0.04 2.71 2.66 1a4fB1 ASP 125 HB3 0.00 0.01 -0.06 -0.04 2.70 2.61 1a4fB1 CYS 126 H -0.09 0.06 -0.32 -0.55 8.50 7.61 1a4fB1 CYS 126 HA 0.05 0.05 0.51 -0.75 4.58 4.43 1a4fB1 CYS 126 HB2 -0.03 -0.03 0.18 -0.04 2.97 3.05 1a4fB1 CYS 126 HB3 -0.29 0.15 0.12 -0.04 2.97 2.92 1a4fB1 GLN 127 H -0.49 0.76 -0.08 -0.55 8.47 8.11 1a4fB1 GLN 127 HA -0.66 0.04 0.33 -0.75 4.36 3.32 1a4fB1 GLN 127 HB2 -0.38 0.09 -0.03 -0.04 2.15 1.79 1a4fB1 GLN 127 HB3 -0.13 0.05 0.10 -0.04 2.02 2.00 1a4fB1 GLN 127 HG2 0.05 -0.04 -0.29 -0.04 2.40 2.07 1a4fB1 GLN 127 HG3 0.15 -0.02 -0.00 -0.04 2.39 2.48 1a4fB1 GLN 127 HE21 0.09 0.01 -0.05 -0.04 6.97 6.98 1a4fB1 GLN 127 HE22 0.11 -0.03 -0.06 -0.04 7.69 7.66 1a4fB1 ALA 128 H -0.05 0.48 -0.27 -0.55 8.40 8.01 1a4fB1 ALA 128 HA 0.04 0.01 0.39 -0.75 4.34 4.02 1a4fB1 ALA 128 HB3 0.00 0.05 0.09 -0.04 1.41 1.51 1a4fB1 ALA 129 H 0.05 0.41 -0.21 -0.55 8.40 8.11 1a4fB1 ALA 129 HA 0.07 0.02 0.58 -0.75 4.34 4.27 1a4fB1 ALA 129 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1a4fB1 TRP 130 H 0.27 0.51 -0.09 -0.55 7.97 8.12 1a4fB1 TRP 130 HA 0.12 0.03 0.53 -0.75 4.62 4.54 1a4fB1 TRP 130 HB2 0.16 0.16 0.12 -0.04 3.23 3.63 1a4fB1 TRP 130 HB3 0.21 -0.03 -0.07 -0.04 3.23 3.29 1a4fB1 TRP 130 HD1 0.08 0.17 -0.06 -0.04 7.22 7.37 1a4fB1 TRP 130 HE1 0.08 0.20 0.02 -0.04 10.20 10.46 1a4fB1 TRP 130 HE3 0.04 -0.06 -0.01 -0.04 7.59 7.52 1a4fB1 TRP 130 HZ2 0.17 0.18 0.10 -0.04 7.44 7.84 1a4fB1 TRP 130 HZ3 -0.04 -0.01 -0.06 -0.04 7.13 6.98 1a4fB1 TRP 130 HH2 0.24 0.01 -0.05 -0.04 7.19 7.34 1a4fB1 GLN 131 H 0.23 0.65 -0.05 -0.55 8.47 8.76 1a4fB1 GLN 131 HA 0.19 0.03 0.40 -0.75 4.36 4.23 1a4fB1 GLN 131 HB2 0.08 0.12 0.08 -0.04 2.15 2.40 1a4fB1 GLN 131 HB3 0.08 -0.04 -0.10 -0.04 2.02 1.92 1a4fB1 GLN 131 HG2 0.13 0.16 -0.04 -0.04 2.40 2.61 1a4fB1 GLN 131 HG3 0.08 -0.03 -0.06 -0.04 2.39 2.34 1a4fB1 GLN 131 HE21 0.11 -0.00 -0.03 -0.04 6.97 7.01 1a4fB1 GLN 131 HE22 0.11 -0.03 0.03 -0.04 7.69 7.75 1a4fB1 LYS 132 H 0.08 0.42 -0.28 -0.55 8.42 8.09 1a4fB1 LYS 132 HA -0.03 0.04 0.54 -0.75 4.32 4.11 1a4fB1 LYS 132 HB2 -0.07 0.04 0.16 -0.04 1.87 1.95 1a4fB1 LYS 132 HB3 0.05 0.17 0.19 -0.04 1.79 2.16 1a4fB1 LYS 132 HG2 -0.32 -0.05 -0.17 -0.04 1.46 0.88 1a4fB1 LYS 132 HG3 -0.33 -0.02 0.05 -0.04 1.46 1.11 1a4fB1 LYS 132 HD2 -1.05 0.00 -0.03 -0.04 1.69 0.57 1a4fB1 LYS 132 HD3 -1.50 0.04 -0.06 -0.04 1.68 0.12 1a4fB1 LYS 132 HE2 -0.34 -0.01 0.04 -0.04 2.99 2.64 1a4fB1 LYS 132 HE3 -0.19 -0.06 0.06 -0.04 2.99 2.77 1a4fB1 LEU 133 H 0.14 0.47 -0.16 -0.55 8.37 8.28 1a4fB1 LEU 133 HA 0.32 0.03 0.41 -0.75 4.35 4.36 1a4fB1 LEU 133 HB2 -0.15 0.03 0.11 -0.04 1.64 1.60 1a4fB1 LEU 133 HB3 -0.02 0.14 0.20 -0.04 1.64 1.92 1a4fB1 LEU 133 HG 0.17 -0.03 -0.34 -0.04 1.64 1.40 1a4fB1 LEU 133 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 1a4fB1 LEU 133 HD23 -0.56 0.00 -0.05 -0.04 0.89 0.25 1a4fB1 VAL 134 H 0.21 0.51 -0.16 -0.55 8.24 8.25 1a4fB1 VAL 134 HA 0.36 -0.01 0.51 -0.75 4.13 4.24 1a4fB1 VAL 134 HB 0.22 0.20 0.22 -0.04 2.12 2.72 1a4fB1 VAL 134 HG13 0.16 0.01 -0.09 -0.04 0.97 1.01 1a4fB1 VAL 134 HG23 0.19 -0.00 0.03 -0.04 0.95 1.12 1a4fB1 ARG 135 H 0.10 0.41 -0.30 -0.55 8.46 8.12 1a4fB1 ARG 135 HA 0.06 -0.01 0.50 -0.75 4.34 4.14 1a4fB1 ARG 135 HB2 0.03 0.35 0.27 -0.04 1.90 2.51 1a4fB1 ARG 135 HB3 -0.03 0.01 0.06 -0.04 1.80 1.81 1a4fB1 ARG 135 HG2 0.02 -0.05 0.05 -0.04 1.67 1.65 1a4fB1 ARG 135 HG3 0.04 -0.02 0.03 -0.04 1.67 1.68 1a4fB1 ARG 135 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.13 1a4fB1 ARG 135 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 1a4fB1 VAL 136 H 0.03 0.68 -0.03 -0.55 8.24 8.37 1a4fB1 VAL 136 HA -0.02 0.04 0.48 -0.75 4.13 3.88 1a4fB1 VAL 136 HB -0.04 -0.03 0.08 -0.04 2.12 2.10 1a4fB1 VAL 136 HG13 -0.19 0.11 0.01 -0.04 0.97 0.86 1a4fB1 VAL 136 HG23 0.17 0.01 -0.12 -0.04 0.95 0.96 1a4fB1 VAL 137 H 0.01 0.48 -0.28 -0.55 8.24 7.90 1a4fB1 VAL 137 HA -0.38 0.04 0.57 -0.75 4.13 3.60 1a4fB1 VAL 137 HB -0.07 0.03 0.14 -0.04 2.12 2.18 1a4fB1 VAL 137 HG13 -1.10 -0.01 -0.21 -0.04 0.97 -0.39 1a4fB1 VAL 137 HG23 -0.20 0.03 0.00 -0.04 0.95 0.74 1a4fB1 ALA 138 H -0.02 0.71 -0.14 -0.55 8.40 8.40 1a4fB1 ALA 138 HA -0.12 -0.01 0.32 -0.75 4.34 3.78 1a4fB1 ALA 138 HB3 0.12 0.02 0.02 -0.04 1.41 1.52 1a4fB1 HIS 139 H 0.08 0.50 -0.34 -0.55 8.41 8.10 1a4fB1 HIS 139 HA 0.03 0.01 0.30 -0.75 4.63 4.21 1a4fB1 HIS 139 HB2 -0.00 0.03 0.07 -0.04 3.26 3.32 1a4fB1 HIS 139 HB3 -0.03 0.11 0.10 -0.04 3.20 3.33 1a4fB1 HIS 139 HD2 -0.01 0.02 -0.17 -0.04 6.97 6.76 1a4fB1 HIS 139 HE1 0.05 -0.01 -0.03 -0.04 7.75 7.71 1a4fB1 ALA 140 H -0.04 0.52 -0.17 -0.55 8.40 8.16 1a4fB1 ALA 140 HA -0.06 0.02 0.52 -0.75 4.34 4.07 1a4fB1 ALA 140 HB3 -0.02 0.01 0.03 -0.04 1.41 1.40 1a4fB1 LEU 141 H -0.27 0.42 -0.24 -0.55 8.37 7.73 1a4fB1 LEU 141 HA -0.18 0.05 0.49 -0.75 4.35 3.96 1a4fB1 LEU 141 HB2 -0.80 0.13 0.04 -0.04 1.64 0.97 1a4fB1 LEU 141 HB3 -0.83 -0.04 0.00 -0.04 1.64 0.72 1a4fB1 LEU 141 HG -0.67 0.07 -0.03 -0.04 1.64 0.97 1a4fB1 LEU 141 HD13 -1.04 -0.02 -0.06 -0.04 0.93 -0.23 1a4fB1 LEU 141 HD23 -0.40 -0.01 -0.12 -0.04 0.89 0.32 1a4fB1 ALA 142 H -0.01 0.35 -0.23 -0.55 8.40 7.95 1a4fB1 ALA 142 HA 0.54 0.10 0.69 -0.75 4.34 4.91 1a4fB1 ALA 142 HB3 0.15 0.02 0.08 -0.04 1.41 1.63 1a4fB1 ARG 143 H -0.11 0.24 -0.44 -0.55 8.46 7.59 1a4fB1 ARG 143 HA -0.47 0.06 0.43 -0.75 4.34 3.60 1a4fB1 ARG 143 HB2 -0.26 -0.05 0.09 -0.04 1.90 1.65 1a4fB1 ARG 143 HB3 -0.17 0.24 0.14 -0.04 1.80 1.97 1a4fB1 ARG 143 HG2 -0.11 -0.02 -0.14 -0.04 1.67 1.37 1a4fB1 ARG 143 HG3 -0.17 -0.05 -0.44 -0.04 1.67 0.97 1a4fB1 ARG 143 HD2 -0.09 0.01 0.04 -0.04 3.22 3.13 1a4fB1 ARG 143 HD3 -0.05 -0.01 0.01 -0.04 3.22 3.13 1a4fB1 LYS 144 H -0.10 0.20 -0.28 -0.55 8.42 7.69 1a4fB1 LYS 144 HA -0.11 0.15 0.45 -0.75 4.32 4.05 1a4fB1 LYS 144 HB2 -0.09 -0.06 -0.08 -0.04 1.87 1.59 1a4fB1 LYS 144 HB3 -0.13 0.01 0.05 -0.04 1.79 1.69 1a4fB1 LYS 144 HG2 -0.06 -0.03 0.03 -0.04 1.46 1.37 1a4fB1 LYS 144 HG3 -0.05 0.08 0.07 -0.04 1.46 1.52 1a4fB1 LYS 144 HD2 -0.06 0.01 -0.10 -0.04 1.69 1.50 1a4fB1 LYS 144 HD3 -0.05 0.03 0.03 -0.04 1.68 1.65 1a4fB1 LYS 144 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 1a4fB1 LYS 144 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1a4fB1 TYR 145 H -0.03 0.34 -1.05 -0.55 8.29 7.00 1a4fB1 TYR 145 HA 0.07 0.08 0.43 -0.75 4.56 4.38 1a4fB1 TYR 145 HB2 0.07 0.44 0.17 -0.04 3.06 3.71 1a4fB1 TYR 145 HB3 0.14 -0.09 0.25 -0.04 2.98 3.23 1a4fB1 TYR 145 HD2 0.09 -0.03 0.10 -0.04 7.15 7.27 1a4fB1 TYR 145 HE2 0.11 0.01 0.01 -0.04 6.85 6.94 1a4fB1 HIS 146 H 0.06 0.19 -1.12 -0.55 8.41 6.99 1a4fB1 HIS 146 HA 0.06 0.19 0.42 -0.75 4.63 4.54 1a4fB1 HIS 146 HB2 0.02 0.03 0.05 -0.04 3.26 3.32 1a4fB1 HIS 146 HB3 0.03 -0.05 0.06 -0.04 3.20 3.20 1a4fB1 HIS 146 HD2 0.01 -0.06 0.00 -0.04 6.97 6.88 1a4fB1 HIS 146 HE1 0.01 -0.04 -0.09 -0.04 7.75 7.59