============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 33 1.000 18.913 51.713 0.618 -99.200 -91.000 TYR 51 0.840 -2.305 58.447 18.092 -99.200 -91.000 HIS 68 0.900 -1.743 58.101 5.534 -99.200 -91.000 TYR 83 0.840 -4.580 48.724 -1.490 -99.200 -91.000 HIS 94 0.900 14.268 49.903 1.871 -99.200 -91.000 PHE 96 1.000 3.994 45.924 4.633 -99.200 -91.000 PHE 143 1.000 12.131 44.516 11.920 -99.200 -91.000 HIS 166 0.900 8.578 40.688 41.426 -99.200 -91.000 HIS 181 0.900 6.412 38.031 30.635 -99.200 -91.000 TRP 186 1.040 12.987 36.264 26.922 -99.200 -91.000 TRP6 186 1.020 13.902 34.220 27.698 -99.200 -91.000 HIS 195 0.900 -4.830 38.912 34.157 -99.200 -91.000 HIS 200 0.900 -6.332 40.845 47.418 -99.200 -91.000 TRP 225 1.040 -2.637 51.002 44.844 -99.200 -91.000 TRP6 225 1.020 -3.722 50.328 42.863 -99.200 -91.000 TYR 239 0.840 -7.435 61.735 24.365 -99.200 -91.000 TYR 247 0.840 4.052 62.903 36.876 -99.200 -91.000 PHE 256 1.000 15.906 57.276 38.008 -99.200 -91.000 PHE 283 1.000 16.702 45.822 -0.276 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a4iA1 ALA 2 HA -0.03 -0.08 0.22 -0.75 4.34 3.69 1a4iA1 ALA 2 HB3 -0.03 -0.05 0.04 -0.04 1.41 1.33 1a4iA1 PRO 3 HA -0.08 0.25 0.58 -0.51 4.44 4.69 1a4iA1 PRO 3 HB2 -0.07 0.01 0.00 -0.04 2.28 2.18 1a4iA1 PRO 3 HB3 -0.06 -0.10 -0.01 -0.04 2.02 1.80 1a4iA1 PRO 3 HG2 -0.04 0.09 -0.05 -0.04 2.03 1.99 1a4iA1 PRO 3 HG3 -0.02 -0.10 0.02 -0.04 2.03 1.89 1a4iA1 PRO 3 HD2 -0.03 0.17 0.15 -0.04 3.68 3.92 1a4iA1 PRO 3 HD3 -0.03 -0.02 0.12 -0.04 3.65 3.68 1a4iA1 ALA 4 H -0.11 0.52 0.26 -0.55 8.40 8.52 1a4iA1 ALA 4 HA -0.17 0.14 0.39 -0.75 4.34 3.94 1a4iA1 ALA 4 HB3 -0.11 -0.04 -0.27 -0.04 1.41 0.95 1a4iA1 GLU 5 H -0.34 0.56 0.24 -0.55 8.60 8.51 1a4iA1 GLU 5 HA -0.08 0.01 0.61 -0.75 4.29 4.08 1a4iA1 GLU 5 HB2 -0.34 0.05 0.20 -0.04 2.09 1.96 1a4iA1 GLU 5 HB3 -0.57 0.03 0.25 -0.04 1.99 1.66 1a4iA1 GLU 5 HG2 0.22 0.02 -0.02 -0.04 2.34 2.52 1a4iA1 GLU 5 HG3 0.12 0.00 -0.29 -0.04 2.34 2.13 1a4iA1 ILE 6 H 0.03 0.12 0.18 -0.55 8.25 8.03 1a4iA1 ILE 6 HA 0.11 0.22 0.66 -0.75 4.18 4.42 1a4iA1 ILE 6 HB 0.06 -0.04 0.15 -0.04 1.89 2.02 1a4iA1 ILE 6 HG12 0.18 -0.03 -0.06 -0.04 1.49 1.53 1a4iA1 ILE 6 HG13 0.07 0.17 -0.05 -0.04 1.21 1.36 1a4iA1 ILE 6 HG23 0.07 -0.04 -0.25 -0.04 0.93 0.67 1a4iA1 ILE 6 HD13 0.07 -0.02 -0.00 -0.04 0.88 0.89 1a4iA1 LEU 7 H 0.12 0.71 0.28 -0.55 8.37 8.94 1a4iA1 LEU 7 HA 0.09 0.11 0.58 -0.75 4.35 4.39 1a4iA1 LEU 7 HB2 0.09 -0.07 0.04 -0.04 1.64 1.66 1a4iA1 LEU 7 HB3 0.05 -0.05 -0.00 -0.04 1.64 1.61 1a4iA1 LEU 7 HG 0.22 0.02 -0.15 -0.04 1.64 1.69 1a4iA1 LEU 7 HD13 0.07 -0.02 -0.24 -0.04 0.93 0.70 1a4iA1 LEU 7 HD23 0.04 0.04 -0.13 -0.04 0.89 0.81 1a4iA1 ASN 8 H 0.05 0.30 0.15 -0.55 8.53 8.48 1a4iA1 ASN 8 HA 0.03 0.14 0.69 -0.75 4.76 4.87 1a4iA1 ASN 8 HB2 0.03 0.15 0.10 -0.04 2.88 3.13 1a4iA1 ASN 8 HB3 0.03 -0.00 0.26 -0.04 2.79 3.04 1a4iA1 ASN 8 HD21 0.01 0.00 0.04 -0.04 7.03 7.04 1a4iA1 ASN 8 HD22 0.02 0.10 0.05 -0.04 7.74 7.87 1a4iA1 GLY 9 H 0.02 0.47 0.49 -0.55 8.43 8.86 1a4iA1 GLY 9 HA2 0.01 0.02 0.31 -0.51 4.01 3.85 1a4iA1 GLY 9 HA3 0.01 0.26 0.30 -0.51 4.01 4.08 1a4iA1 LYS 10 H 0.01 0.31 -0.06 -0.55 8.42 8.12 1a4iA1 LYS 10 HA 0.01 0.04 0.50 -0.75 4.32 4.10 1a4iA1 LYS 10 HB2 0.01 -0.01 0.10 -0.04 1.87 1.92 1a4iA1 LYS 10 HB3 0.00 0.05 0.17 -0.04 1.79 1.98 1a4iA1 LYS 10 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 1a4iA1 LYS 10 HG3 0.01 0.03 -0.23 -0.04 1.46 1.22 1a4iA1 LYS 10 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1a4iA1 LYS 10 HD3 0.01 0.04 -0.01 -0.04 1.68 1.67 1a4iA1 LYS 10 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1a4iA1 LYS 10 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 1a4iA1 GLU 11 H 0.01 0.14 -0.16 -0.55 8.60 8.05 1a4iA1 GLU 11 HA 0.01 0.06 0.43 -0.75 4.29 4.04 1a4iA1 GLU 11 HB2 0.02 0.10 0.16 -0.04 2.09 2.32 1a4iA1 GLU 11 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 1a4iA1 GLU 11 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 1a4iA1 GLU 11 HG3 0.01 -0.10 0.05 -0.04 2.34 2.27 1a4iA1 ILE 12 H 0.01 0.57 -0.02 -0.55 8.25 8.27 1a4iA1 ILE 12 HA 0.01 0.07 0.42 -0.75 4.18 3.93 1a4iA1 ILE 12 HB 0.01 -0.04 0.04 -0.04 1.89 1.87 1a4iA1 ILE 12 HG12 0.01 0.04 -0.00 -0.04 1.49 1.50 1a4iA1 ILE 12 HG13 0.02 -0.02 0.04 -0.04 1.21 1.21 1a4iA1 ILE 12 HG23 0.01 0.01 -0.15 -0.04 0.93 0.75 1a4iA1 ILE 12 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.64 1a4iA1 SER 13 H 0.01 0.59 -0.21 -0.55 8.46 8.30 1a4iA1 SER 13 HA 0.01 0.01 0.44 -0.75 4.49 4.19 1a4iA1 SER 13 HB2 0.01 -0.02 -0.04 -0.04 3.95 3.86 1a4iA1 SER 13 HB3 0.00 -0.05 -0.15 -0.04 3.93 3.69 1a4iA1 ALA 14 H 0.01 0.51 -0.23 -0.55 8.40 8.15 1a4iA1 ALA 14 HA 0.01 -0.00 0.46 -0.75 4.34 4.05 1a4iA1 ALA 14 HB3 0.01 0.05 0.12 -0.04 1.41 1.54 1a4iA1 GLN 15 H 0.01 0.49 -0.21 -0.55 8.47 8.21 1a4iA1 GLN 15 HA 0.01 0.02 0.42 -0.75 4.36 4.05 1a4iA1 GLN 15 HB2 0.01 0.16 0.19 -0.04 2.15 2.47 1a4iA1 GLN 15 HB3 0.01 -0.04 0.02 -0.04 2.02 1.97 1a4iA1 GLN 15 HG2 0.01 -0.03 0.04 -0.04 2.40 2.37 1a4iA1 GLN 15 HG3 0.01 -0.03 0.06 -0.04 2.39 2.39 1a4iA1 GLN 15 HE21 0.01 -0.04 -0.08 -0.04 6.97 6.83 1a4iA1 GLN 15 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.60 1a4iA1 ILE 16 H 0.01 0.49 -0.10 -0.55 8.25 8.10 1a4iA1 ILE 16 HA 0.01 0.03 0.44 -0.75 4.18 3.91 1a4iA1 ILE 16 HB 0.01 0.07 0.18 -0.04 1.89 2.11 1a4iA1 ILE 16 HG12 0.01 -0.01 -0.00 -0.04 1.49 1.45 1a4iA1 ILE 16 HG13 0.01 0.06 0.03 -0.04 1.21 1.27 1a4iA1 ILE 16 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1a4iA1 ILE 16 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 1a4iA1 ARG 17 H 0.01 0.67 -0.04 -0.55 8.46 8.55 1a4iA1 ARG 17 HA 0.01 0.01 0.43 -0.75 4.34 4.04 1a4iA1 ARG 17 HB2 0.01 0.07 0.11 -0.04 1.90 2.05 1a4iA1 ARG 17 HB3 0.01 -0.00 0.00 -0.04 1.80 1.77 1a4iA1 ARG 17 HG2 0.01 -0.05 0.02 -0.04 1.67 1.61 1a4iA1 ARG 17 HG3 0.01 0.20 0.04 -0.04 1.67 1.88 1a4iA1 ARG 17 HD2 0.01 0.03 -0.01 -0.04 3.22 3.20 1a4iA1 ARG 17 HD3 0.01 -0.08 -0.07 -0.04 3.22 3.03 1a4iA1 ALA 18 H 0.01 0.58 -0.16 -0.55 8.40 8.29 1a4iA1 ALA 18 HA 0.01 0.04 0.57 -0.75 4.34 4.21 1a4iA1 ALA 18 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1a4iA1 ARG 19 H 0.01 0.53 -0.07 -0.55 8.46 8.38 1a4iA1 ARG 19 HA 0.01 -0.01 0.51 -0.75 4.34 4.10 1a4iA1 ARG 19 HB2 0.01 -0.01 0.13 -0.04 1.90 2.00 1a4iA1 ARG 19 HB3 0.01 0.14 0.20 -0.04 1.80 2.12 1a4iA1 ARG 19 HG2 0.01 -0.02 -0.22 -0.04 1.67 1.41 1a4iA1 ARG 19 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 1a4iA1 ARG 19 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.14 1a4iA1 ARG 19 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 1a4iA1 LEU 20 H 0.02 0.66 -0.04 -0.55 8.37 8.45 1a4iA1 LEU 20 HA 0.02 -0.01 0.50 -0.75 4.35 4.10 1a4iA1 LEU 20 HB2 0.02 0.11 0.16 -0.04 1.64 1.89 1a4iA1 LEU 20 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.57 1a4iA1 LEU 20 HG 0.02 0.16 0.05 -0.04 1.64 1.82 1a4iA1 LEU 20 HD13 0.02 -0.04 -0.16 -0.04 0.93 0.71 1a4iA1 LEU 20 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 1a4iA1 LYS 21 H 0.02 0.57 -0.12 -0.55 8.42 8.33 1a4iA1 LYS 21 HA 0.02 0.26 0.58 -0.75 4.32 4.42 1a4iA1 LYS 21 HB2 0.01 0.01 0.21 -0.04 1.87 2.05 1a4iA1 LYS 21 HB3 0.01 0.07 0.26 -0.04 1.79 2.09 1a4iA1 LYS 21 HG2 0.01 -0.09 -0.11 -0.04 1.46 1.23 1a4iA1 LYS 21 HG3 0.01 0.12 0.14 -0.04 1.46 1.69 1a4iA1 LYS 21 HD2 0.01 0.08 0.07 -0.04 1.69 1.82 1a4iA1 LYS 21 HD3 0.01 -0.09 0.04 -0.04 1.68 1.60 1a4iA1 LYS 21 HE2 0.01 -0.07 0.00 -0.04 2.99 2.89 1a4iA1 LYS 21 HE3 0.01 0.13 0.05 -0.04 2.99 3.14 1a4iA1 ASN 22 H 0.02 0.48 -0.16 -0.55 8.53 8.32 1a4iA1 ASN 22 HA 0.02 0.00 0.36 -0.75 4.76 4.39 1a4iA1 ASN 22 HB2 0.01 0.13 0.23 -0.04 2.88 3.22 1a4iA1 ASN 22 HB3 0.01 -0.07 0.07 -0.04 2.79 2.76 1a4iA1 ASN 22 HD21 0.01 -0.07 -0.00 -0.04 7.03 6.93 1a4iA1 ASN 22 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 1a4iA1 GLN 23 H 0.02 0.54 -0.07 -0.55 8.47 8.41 1a4iA1 GLN 23 HA 0.02 -0.03 0.39 -0.75 4.36 3.98 1a4iA1 GLN 23 HB2 0.03 0.11 0.19 -0.04 2.15 2.44 1a4iA1 GLN 23 HB3 0.03 -0.05 0.02 -0.04 2.02 1.98 1a4iA1 GLN 23 HG2 0.02 -0.06 0.03 -0.04 2.40 2.35 1a4iA1 GLN 23 HG3 0.02 0.09 0.07 -0.04 2.39 2.52 1a4iA1 GLN 23 HE21 0.02 -0.03 -0.06 -0.04 6.97 6.85 1a4iA1 GLN 23 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.60 1a4iA1 VAL 24 H 0.03 0.74 -0.08 -0.55 8.24 8.38 1a4iA1 VAL 24 HA 0.06 -0.03 0.56 -0.75 4.13 3.97 1a4iA1 VAL 24 HB 0.03 0.28 0.23 -0.04 2.12 2.62 1a4iA1 VAL 24 HG13 0.03 -0.04 -0.09 -0.04 0.97 0.83 1a4iA1 VAL 24 HG23 0.04 -0.03 -0.03 -0.04 0.95 0.89 1a4iA1 THR 25 H 0.03 0.63 -0.04 -0.55 8.28 8.35 1a4iA1 THR 25 HA 0.03 0.02 0.46 -0.75 4.39 4.15 1a4iA1 THR 25 HB 0.02 0.09 0.19 -0.04 4.32 4.58 1a4iA1 THR 25 HG23 0.02 -0.04 -0.05 -0.04 1.22 1.11 1a4iA1 GLN 26 H 0.03 0.57 -0.14 -0.55 8.47 8.38 1a4iA1 GLN 26 HA 0.02 -0.01 0.40 -0.75 4.36 4.02 1a4iA1 GLN 26 HB2 0.02 0.12 0.18 -0.04 2.15 2.43 1a4iA1 GLN 26 HB3 0.02 -0.06 0.04 -0.04 2.02 1.97 1a4iA1 GLN 26 HG2 0.01 -0.07 0.03 -0.04 2.40 2.33 1a4iA1 GLN 26 HG3 0.02 0.26 0.09 -0.04 2.39 2.72 1a4iA1 GLN 26 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.84 1a4iA1 GLN 26 HE22 0.01 0.03 -0.12 -0.04 7.69 7.58 1a4iA1 LEU 27 H 0.05 0.57 -0.11 -0.55 8.37 8.34 1a4iA1 LEU 27 HA 0.03 -0.03 0.39 -0.75 4.35 3.99 1a4iA1 LEU 27 HB2 0.06 0.07 0.16 -0.04 1.64 1.89 1a4iA1 LEU 27 HB3 0.12 0.15 0.16 -0.04 1.64 2.03 1a4iA1 LEU 27 HG 0.14 0.01 -0.06 -0.04 1.64 1.69 1a4iA1 LEU 27 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 1a4iA1 LEU 27 HD23 0.17 -0.00 -0.06 -0.04 0.89 0.96 1a4iA1 LYS 28 H 0.07 0.54 -0.24 -0.55 8.42 8.24 1a4iA1 LYS 28 HA 0.13 0.12 0.31 -0.75 4.32 4.12 1a4iA1 LYS 28 HB2 0.05 0.12 0.19 -0.04 1.87 2.19 1a4iA1 LYS 28 HB3 0.05 -0.15 0.07 -0.04 1.79 1.72 1a4iA1 LYS 28 HG2 0.08 0.24 0.12 -0.04 1.46 1.87 1a4iA1 LYS 28 HG3 0.08 0.11 0.11 -0.04 1.46 1.72 1a4iA1 LYS 28 HD2 0.03 -0.04 0.02 -0.04 1.69 1.65 1a4iA1 LYS 28 HD3 0.03 -0.13 0.06 -0.04 1.68 1.60 1a4iA1 LYS 28 HE2 -0.01 -0.01 0.14 -0.04 2.99 3.06 1a4iA1 LYS 28 HE3 0.01 0.03 0.10 -0.04 2.99 3.08 1a4iA1 GLU 29 H 0.04 0.38 -0.29 -0.55 8.60 8.18 1a4iA1 GLU 29 HA 0.03 0.00 0.60 -0.75 4.29 4.17 1a4iA1 GLU 29 HB2 0.02 0.13 0.18 -0.04 2.09 2.38 1a4iA1 GLU 29 HB3 0.02 -0.10 0.01 -0.04 1.99 1.88 1a4iA1 GLU 29 HG2 0.02 -0.07 0.05 -0.04 2.34 2.29 1a4iA1 GLU 29 HG3 0.03 0.12 0.01 -0.04 2.34 2.46 1a4iA1 GLN 30 H 0.03 0.38 -0.24 -0.55 8.47 8.09 1a4iA1 GLN 30 HA 0.01 0.00 0.59 -0.75 4.36 4.21 1a4iA1 GLN 30 HB2 0.00 0.12 0.14 -0.04 2.15 2.37 1a4iA1 GLN 30 HB3 -0.01 -0.07 -0.03 -0.04 2.02 1.86 1a4iA1 GLN 30 HG2 -0.00 -0.08 0.01 -0.04 2.40 2.28 1a4iA1 GLN 30 HG3 0.01 0.00 -0.03 -0.04 2.39 2.33 1a4iA1 GLN 30 HE21 0.00 -0.06 -0.10 -0.04 6.97 6.78 1a4iA1 GLN 30 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.56 1a4iA1 VAL 31 H 0.05 0.53 -0.16 -0.55 8.24 8.11 1a4iA1 VAL 31 HA 0.02 0.12 0.71 -0.75 4.13 4.23 1a4iA1 VAL 31 HB 0.06 0.01 0.20 -0.04 2.12 2.34 1a4iA1 VAL 31 HG13 0.02 -0.02 0.03 -0.04 0.97 0.96 1a4iA1 VAL 31 HG23 -0.10 -0.00 -0.11 -0.04 0.95 0.70 1a4iA1 PRO 32 HA 0.06 0.18 0.63 -0.51 4.44 4.80 1a4iA1 PRO 32 HB2 0.04 -0.08 0.07 -0.04 2.28 2.27 1a4iA1 PRO 32 HB3 0.04 -0.03 0.15 -0.04 2.02 2.14 1a4iA1 PRO 32 HG2 0.03 -0.07 0.05 -0.04 2.03 2.00 1a4iA1 PRO 32 HG3 0.03 0.14 0.07 -0.04 2.03 2.23 1a4iA1 PRO 32 HD2 0.03 0.02 0.02 -0.04 3.68 3.71 1a4iA1 PRO 32 HD3 0.03 0.20 -0.64 -0.04 3.65 3.20 1a4iA1 GLY 33 H 0.06 0.17 0.21 -0.55 8.43 8.33 1a4iA1 GLY 33 HA2 0.05 -0.07 0.35 -0.51 4.01 3.82 1a4iA1 GLY 33 HA3 0.07 0.09 0.58 -0.51 4.01 4.24 1a4iA1 PHE 34 H 0.22 0.67 -0.28 -0.55 8.34 8.39 1a4iA1 PHE 34 HA 0.07 -0.01 0.57 -0.75 4.62 4.51 1a4iA1 PHE 34 HB2 0.06 -0.04 0.06 -0.04 3.15 3.20 1a4iA1 PHE 34 HB3 0.04 0.15 0.12 -0.04 3.06 3.32 1a4iA1 PHE 34 HD2 0.09 -0.01 -0.11 -0.04 7.28 7.21 1a4iA1 PHE 34 HE2 0.08 -0.02 -0.10 -0.04 7.38 7.31 1a4iA1 PHE 34 HZ -0.44 0.00 -0.03 -0.04 7.32 6.80 1a4iA1 THR 35 H -0.64 0.17 0.15 -0.55 8.28 7.41 1a4iA1 THR 35 HA -0.22 0.26 0.94 -0.75 4.39 4.62 1a4iA1 THR 35 HB -0.12 0.01 -0.02 -0.04 4.32 4.15 1a4iA1 THR 35 HG23 -0.05 0.01 -0.16 -0.04 1.22 0.98 1a4iA1 PRO 36 HA -0.03 0.04 0.53 -0.51 4.44 4.46 1a4iA1 PRO 36 HB2 0.01 -0.04 -0.01 -0.04 2.28 2.20 1a4iA1 PRO 36 HB3 0.04 0.01 0.06 -0.04 2.02 2.10 1a4iA1 PRO 36 HG2 0.04 0.05 0.03 -0.04 2.03 2.11 1a4iA1 PRO 36 HG3 0.12 0.03 0.03 -0.04 2.03 2.17 1a4iA1 PRO 36 HD2 -0.07 0.23 0.24 -0.04 3.68 4.04 1a4iA1 PRO 36 HD3 -0.12 0.22 0.04 -0.04 3.65 3.74 1a4iA1 ARG 37 H 0.49 0.15 0.33 -0.55 8.46 8.88 1a4iA1 ARG 37 HA -0.02 0.33 1.16 -0.75 4.34 5.05 1a4iA1 ARG 37 HB2 -0.15 0.13 -0.01 -0.04 1.90 1.83 1a4iA1 ARG 37 HB3 -0.30 -0.00 0.32 -0.04 1.80 1.78 1a4iA1 ARG 37 HG2 -0.09 -0.11 -0.35 -0.04 1.67 1.08 1a4iA1 ARG 37 HG3 -0.07 0.08 -0.06 -0.04 1.67 1.58 1a4iA1 ARG 37 HD2 -0.11 0.02 -0.10 -0.04 3.22 2.99 1a4iA1 ARG 37 HD3 -0.17 0.05 -0.30 -0.04 3.22 2.76 1a4iA1 LEU 38 H -0.01 0.77 0.42 -0.55 8.37 9.00 1a4iA1 LEU 38 HA 0.02 0.32 0.94 -0.75 4.35 4.87 1a4iA1 LEU 38 HB2 0.01 -0.00 -0.06 -0.04 1.64 1.55 1a4iA1 LEU 38 HB3 0.01 0.02 0.08 -0.04 1.64 1.70 1a4iA1 LEU 38 HG 0.02 -0.06 -0.35 -0.04 1.64 1.21 1a4iA1 LEU 38 HD13 0.00 0.03 -0.11 -0.04 0.93 0.81 1a4iA1 LEU 38 HD23 -0.01 -0.02 -0.17 -0.04 0.89 0.66 1a4iA1 ALA 39 H 0.08 0.54 0.50 -0.55 8.40 8.98 1a4iA1 ALA 39 HA 0.02 0.22 1.06 -0.75 4.34 4.89 1a4iA1 ALA 39 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.35 1a4iA1 ILE 40 H 0.06 0.68 0.37 -0.55 8.25 8.81 1a4iA1 ILE 40 HA 0.08 0.18 0.97 -0.75 4.18 4.65 1a4iA1 ILE 40 HB 0.00 0.00 0.10 -0.04 1.89 1.96 1a4iA1 ILE 40 HG12 0.00 -0.00 -0.17 -0.04 1.49 1.28 1a4iA1 ILE 40 HG13 0.01 -0.00 -0.44 -0.04 1.21 0.74 1a4iA1 ILE 40 HG23 -0.00 -0.03 -0.26 -0.04 0.93 0.60 1a4iA1 ILE 40 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.64 1a4iA1 LEU 41 H 0.10 0.66 0.38 -0.55 8.37 8.97 1a4iA1 LEU 41 HA 0.03 0.20 0.81 -0.75 4.35 4.64 1a4iA1 LEU 41 HB2 0.05 0.03 -0.04 -0.04 1.64 1.65 1a4iA1 LEU 41 HB3 0.10 -0.04 0.15 -0.04 1.64 1.81 1a4iA1 LEU 41 HG -0.02 -0.05 -0.22 -0.04 1.64 1.30 1a4iA1 LEU 41 HD13 -0.17 0.03 -0.03 -0.04 0.93 0.72 1a4iA1 LEU 41 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.79 1a4iA1 GLN 42 H 0.03 0.85 0.48 -0.55 8.47 9.29 1a4iA1 GLN 42 HA 0.04 0.10 0.92 -0.75 4.36 4.67 1a4iA1 GLN 42 HB2 0.15 -0.01 -0.09 -0.04 2.15 2.15 1a4iA1 GLN 42 HB3 0.17 0.06 0.09 -0.04 2.02 2.29 1a4iA1 GLN 42 HG2 0.04 0.07 -0.51 -0.04 2.40 1.96 1a4iA1 GLN 42 HG3 0.06 -0.04 -0.13 -0.04 2.39 2.24 1a4iA1 GLN 42 HE21 0.05 -0.01 -0.20 -0.04 6.97 6.77 1a4iA1 GLN 42 HE22 0.04 -0.13 -0.26 -0.04 7.69 7.30 1a4iA1 VAL 43 H 0.01 0.24 0.10 -0.55 8.24 8.04 1a4iA1 VAL 43 HA -0.04 0.16 0.95 -0.75 4.13 4.44 1a4iA1 VAL 43 HB 0.00 -0.13 0.11 -0.04 2.12 2.07 1a4iA1 VAL 43 HG13 -0.01 0.05 -0.26 -0.04 0.97 0.71 1a4iA1 VAL 43 HG23 -0.02 0.00 -0.18 -0.04 0.95 0.71 1a4iA1 GLY 44 H -0.03 0.73 0.14 -0.55 8.43 8.72 1a4iA1 GLY 44 HA2 -0.01 -0.09 0.29 -0.51 4.01 3.68 1a4iA1 GLY 44 HA3 -0.00 0.16 0.72 -0.51 4.01 4.37 1a4iA1 ASN 45 H -0.00 0.10 0.11 -0.55 8.53 8.19 1a4iA1 ASN 45 HA 0.01 0.21 0.70 -0.75 4.76 4.92 1a4iA1 ASN 45 HB2 -0.01 0.03 -0.39 -0.04 2.88 2.46 1a4iA1 ASN 45 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.76 1a4iA1 ASN 45 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 1a4iA1 ASN 45 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.66 1a4iA1 ARG 46 H 0.00 0.18 0.02 -0.55 8.46 8.11 1a4iA1 ARG 46 HA -0.01 0.12 0.46 -0.75 4.34 4.15 1a4iA1 ARG 46 HB2 0.00 -0.02 0.10 -0.04 1.90 1.95 1a4iA1 ARG 46 HB3 -0.01 -0.11 0.04 -0.04 1.80 1.68 1a4iA1 ARG 46 HG2 0.00 0.04 0.06 -0.04 1.67 1.73 1a4iA1 ARG 46 HG3 0.01 -0.01 0.08 -0.04 1.67 1.71 1a4iA1 ARG 46 HD2 0.02 0.08 -0.03 -0.04 3.22 3.25 1a4iA1 ARG 46 HD3 0.03 0.11 -0.01 -0.04 3.22 3.30 1a4iA1 ASP 47 H -0.03 0.18 0.21 -0.55 8.40 8.21 1a4iA1 ASP 47 HA -0.05 0.15 0.42 -0.75 4.63 4.39 1a4iA1 ASP 47 HB2 -0.06 -0.04 0.17 -0.04 2.71 2.73 1a4iA1 ASP 47 HB3 -0.08 0.05 0.01 -0.04 2.70 2.64 1a4iA1 ASP 48 H -0.08 0.10 -0.09 -0.55 8.40 7.78 1a4iA1 ASP 48 HA -0.31 0.12 0.39 -0.75 4.63 4.07 1a4iA1 ASP 48 HB2 -0.32 0.05 0.00 -0.04 2.71 2.40 1a4iA1 ASP 48 HB3 -0.10 0.05 0.08 -0.04 2.70 2.69 1a4iA1 SER 49 H -0.06 0.05 -0.24 -0.55 8.46 7.67 1a4iA1 SER 49 HA 0.07 0.05 0.33 -0.75 4.49 4.20 1a4iA1 SER 49 HB2 0.01 0.06 -0.03 -0.04 3.95 3.95 1a4iA1 SER 49 HB3 0.04 0.02 -0.12 -0.04 3.93 3.83 1a4iA1 ASN 50 H -0.05 0.50 -0.28 -0.55 8.53 8.15 1a4iA1 ASN 50 HA -0.01 0.04 0.44 -0.75 4.76 4.47 1a4iA1 ASN 50 HB2 -0.04 0.12 0.11 -0.04 2.88 3.02 1a4iA1 ASN 50 HB3 -0.01 -0.01 -0.02 -0.04 2.79 2.71 1a4iA1 ASN 50 HD21 -0.00 -0.00 -0.20 -0.04 7.03 6.79 1a4iA1 ASN 50 HD22 -0.02 -0.04 -0.11 -0.04 7.74 7.54 1a4iA1 LEU 51 H -0.16 0.47 -0.18 -0.55 8.37 7.96 1a4iA1 LEU 51 HA -0.06 0.04 0.41 -0.75 4.35 3.99 1a4iA1 LEU 51 HB2 -0.31 0.08 0.20 -0.04 1.64 1.56 1a4iA1 LEU 51 HB3 -0.11 -0.04 0.03 -0.04 1.64 1.48 1a4iA1 LEU 51 HG -0.10 0.11 0.08 -0.04 1.64 1.68 1a4iA1 LEU 51 HD13 -0.11 -0.03 -0.03 -0.04 0.93 0.72 1a4iA1 LEU 51 HD23 -0.05 -0.00 -0.01 -0.04 0.89 0.79 1a4iA1 TYR 52 H -0.26 0.57 -0.02 -0.55 8.29 8.03 1a4iA1 TYR 52 HA -0.01 -0.00 0.38 -0.75 4.56 4.18 1a4iA1 TYR 52 HB2 -0.02 0.07 0.09 -0.04 3.06 3.17 1a4iA1 TYR 52 HB3 -0.01 -0.04 -0.02 -0.04 2.98 2.87 1a4iA1 TYR 52 HD2 0.01 -0.01 -0.08 -0.04 7.15 7.03 1a4iA1 TYR 52 HE2 0.04 -0.02 -0.04 -0.04 6.85 6.78 1a4iA1 ILE 53 H 0.02 0.65 -0.21 -0.55 8.25 8.16 1a4iA1 ILE 53 HA -0.05 0.00 0.44 -0.75 4.18 3.82 1a4iA1 ILE 53 HB -0.18 0.14 0.12 -0.04 1.89 1.93 1a4iA1 ILE 53 HG12 -0.11 -0.05 -0.06 -0.04 1.49 1.23 1a4iA1 ILE 53 HG13 -0.02 0.04 0.00 -0.04 1.21 1.19 1a4iA1 ILE 53 HG23 -0.64 -0.01 -0.15 -0.04 0.93 0.08 1a4iA1 ILE 53 HD13 -0.11 -0.02 -0.16 -0.04 0.88 0.54 1a4iA1 ASN 54 H -0.03 0.56 -0.18 -0.55 8.53 8.33 1a4iA1 ASN 54 HA -0.03 0.01 0.30 -0.75 4.76 4.28 1a4iA1 ASN 54 HB2 -0.01 0.09 0.15 -0.04 2.88 3.07 1a4iA1 ASN 54 HB3 -0.00 -0.04 0.03 -0.04 2.79 2.73 1a4iA1 ASN 54 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.89 1a4iA1 ASN 54 HD22 -0.01 -0.04 -0.05 -0.04 7.74 7.60 1a4iA1 VAL 55 H 0.03 0.47 -0.20 -0.55 8.24 8.00 1a4iA1 VAL 55 HA 0.02 0.02 0.46 -0.75 4.13 3.87 1a4iA1 VAL 55 HB 0.07 0.16 0.16 -0.04 2.12 2.46 1a4iA1 VAL 55 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.84 1a4iA1 VAL 55 HG23 0.07 0.05 0.02 -0.04 0.95 1.04 1a4iA1 LYS 56 H 0.01 0.49 -0.14 -0.55 8.42 8.23 1a4iA1 LYS 56 HA -0.00 -0.02 0.43 -0.75 4.32 3.97 1a4iA1 LYS 56 HB2 -0.03 0.12 0.14 -0.04 1.87 2.06 1a4iA1 LYS 56 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.68 1a4iA1 LYS 56 HG2 -0.01 -0.06 0.00 -0.04 1.46 1.35 1a4iA1 LYS 56 HG3 0.01 0.17 0.07 -0.04 1.46 1.66 1a4iA1 LYS 56 HD2 -0.02 -0.00 -0.07 -0.04 1.69 1.56 1a4iA1 LYS 56 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.53 1a4iA1 LYS 56 HE2 -0.03 -0.04 -0.08 -0.04 2.99 2.80 1a4iA1 LYS 56 HE3 0.02 0.01 -0.22 -0.04 2.99 2.76 1a4iA1 LEU 57 H -0.03 0.66 -0.14 -0.55 8.37 8.32 1a4iA1 LEU 57 HA -0.01 0.03 0.37 -0.75 4.35 3.99 1a4iA1 LEU 57 HB2 -0.02 0.07 0.10 -0.04 1.64 1.75 1a4iA1 LEU 57 HB3 -0.00 -0.00 0.00 -0.04 1.64 1.59 1a4iA1 LEU 57 HG -0.08 0.13 -0.08 -0.04 1.64 1.57 1a4iA1 LEU 57 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.74 1a4iA1 LEU 57 HD23 -0.01 0.01 -0.22 -0.04 0.89 0.62 1a4iA1 LYS 58 H -0.00 0.53 -0.17 -0.55 8.42 8.22 1a4iA1 LYS 58 HA 0.00 0.03 0.40 -0.75 4.32 4.00 1a4iA1 LYS 58 HB2 0.00 0.03 0.12 -0.04 1.87 1.98 1a4iA1 LYS 58 HB3 0.01 0.07 0.18 -0.04 1.79 2.01 1a4iA1 LYS 58 HG2 0.01 -0.00 -0.16 -0.04 1.46 1.26 1a4iA1 LYS 58 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 1a4iA1 LYS 58 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1a4iA1 LYS 58 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1a4iA1 LYS 58 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1a4iA1 LYS 58 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1a4iA1 ALA 59 H 0.00 0.58 -0.08 -0.55 8.40 8.36 1a4iA1 ALA 59 HA 0.01 0.01 0.41 -0.75 4.34 4.01 1a4iA1 ALA 59 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 1a4iA1 ALA 60 H 0.00 0.53 -0.20 -0.55 8.40 8.18 1a4iA1 ALA 60 HA 0.01 -0.03 0.41 -0.75 4.34 3.97 1a4iA1 ALA 60 HB3 0.00 0.02 -0.01 -0.04 1.41 1.37 1a4iA1 GLU 61 H 0.00 0.52 -0.12 -0.55 8.60 8.46 1a4iA1 GLU 61 HA 0.00 0.13 0.41 -0.75 4.29 4.08 1a4iA1 GLU 61 HB2 0.00 0.02 0.16 -0.04 2.09 2.23 1a4iA1 GLU 61 HB3 0.00 0.04 0.17 -0.04 1.99 2.16 1a4iA1 GLU 61 HG2 0.00 -0.01 -0.13 -0.04 2.34 2.17 1a4iA1 GLU 61 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 1a4iA1 GLU 62 H 0.00 0.44 -0.22 -0.55 8.60 8.28 1a4iA1 GLU 62 HA 0.01 -0.00 0.36 -0.75 4.29 3.89 1a4iA1 GLU 62 HB2 0.01 0.10 0.16 -0.04 2.09 2.31 1a4iA1 GLU 62 HB3 0.01 -0.05 -0.05 -0.04 1.99 1.86 1a4iA1 GLU 62 HG2 0.01 -0.04 0.03 -0.04 2.34 2.29 1a4iA1 GLU 62 HG3 0.01 -0.01 0.04 -0.04 2.34 2.33 1a4iA1 ILE 63 H 0.01 0.39 -0.26 -0.55 8.25 7.84 1a4iA1 ILE 63 HA 0.01 0.03 0.64 -0.75 4.18 4.11 1a4iA1 ILE 63 HB 0.01 0.08 0.12 -0.04 1.89 2.07 1a4iA1 ILE 63 HG12 0.01 0.07 0.06 -0.04 1.49 1.59 1a4iA1 ILE 63 HG13 0.01 -0.04 -0.03 -0.04 1.21 1.12 1a4iA1 ILE 63 HG23 0.02 -0.02 -0.26 -0.04 0.93 0.62 1a4iA1 ILE 63 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 1a4iA1 GLY 64 H 0.01 0.35 -0.24 -0.55 8.43 8.01 1a4iA1 GLY 64 HA2 0.00 0.01 0.24 -0.51 4.01 3.75 1a4iA1 GLY 64 HA3 0.01 0.14 0.77 -0.51 4.01 4.43 1a4iA1 ILE 65 H 0.01 0.39 0.07 -0.55 8.25 8.16 1a4iA1 ILE 65 HA -0.01 0.23 0.78 -0.75 4.18 4.44 1a4iA1 ILE 65 HB 0.01 -0.05 0.08 -0.04 1.89 1.89 1a4iA1 ILE 65 HG12 0.02 0.01 -0.15 -0.04 1.49 1.33 1a4iA1 ILE 65 HG13 0.02 0.02 -0.25 -0.04 1.21 0.96 1a4iA1 ILE 65 HG23 0.01 -0.02 -0.32 -0.04 0.93 0.56 1a4iA1 ILE 65 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.77 1a4iA1 LYS 66 H -0.03 0.66 0.27 -0.55 8.42 8.77 1a4iA1 LYS 66 HA -0.02 0.04 0.61 -0.75 4.32 4.19 1a4iA1 LYS 66 HB2 -0.04 0.07 0.08 -0.04 1.87 1.93 1a4iA1 LYS 66 HB3 -0.05 0.01 0.15 -0.04 1.79 1.87 1a4iA1 LYS 66 HG2 -0.03 -0.06 -0.24 -0.04 1.46 1.08 1a4iA1 LYS 66 HG3 -0.02 -0.03 0.00 -0.04 1.46 1.36 1a4iA1 LYS 66 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.57 1a4iA1 LYS 66 HD3 -0.06 0.10 -0.04 -0.04 1.68 1.65 1a4iA1 LYS 66 HE2 -0.06 0.02 -0.08 -0.04 2.99 2.82 1a4iA1 LYS 66 HE3 -0.04 -0.06 -0.10 -0.04 2.99 2.76 1a4iA1 ALA 67 H -0.01 0.22 0.17 -0.55 8.40 8.24 1a4iA1 ALA 67 HA -0.00 0.36 1.09 -0.75 4.34 5.04 1a4iA1 ALA 67 HB3 0.00 -0.02 -0.08 -0.04 1.41 1.27 1a4iA1 THR 68 H 0.01 0.64 0.40 -0.55 8.28 8.78 1a4iA1 THR 68 HA 0.02 0.13 0.80 -0.75 4.39 4.59 1a4iA1 THR 68 HB -0.01 -0.07 0.18 -0.04 4.32 4.38 1a4iA1 THR 68 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.03 1a4iA1 HIS 69 H 0.10 0.23 0.15 -0.55 8.41 8.35 1a4iA1 HIS 69 HA -0.01 0.25 0.93 -0.75 4.63 5.04 1a4iA1 HIS 69 HB2 -0.01 0.02 -0.05 -0.04 3.26 3.18 1a4iA1 HIS 69 HB3 -0.01 -0.00 0.14 -0.04 3.20 3.28 1a4iA1 HIS 69 HD2 -0.02 0.20 -0.06 -0.04 6.97 7.05 1a4iA1 HIS 69 HE1 -0.01 -0.02 -0.09 -0.04 7.75 7.58 1a4iA1 ILE 70 H 0.10 0.73 0.33 -0.55 8.25 8.87 1a4iA1 ILE 70 HA -0.13 0.15 0.86 -0.75 4.18 4.31 1a4iA1 ILE 70 HB -0.06 -0.05 0.11 -0.04 1.89 1.85 1a4iA1 ILE 70 HG12 -0.01 0.05 -0.09 -0.04 1.49 1.40 1a4iA1 ILE 70 HG13 -0.01 -0.05 -0.35 -0.04 1.21 0.76 1a4iA1 ILE 70 HG23 -0.19 -0.01 -0.16 -0.04 0.93 0.53 1a4iA1 ILE 70 HD13 0.02 0.00 -0.11 -0.04 0.88 0.76 1a4iA1 LYS 71 H -0.22 0.24 0.09 -0.55 8.42 7.97 1a4iA1 LYS 71 HA -0.12 0.20 0.99 -0.75 4.32 4.64 1a4iA1 LYS 71 HB2 -0.45 -0.02 -0.12 -0.04 1.87 1.24 1a4iA1 LYS 71 HB3 -0.22 -0.02 0.11 -0.04 1.79 1.63 1a4iA1 LYS 71 HG2 -0.08 0.06 -0.23 -0.04 1.46 1.18 1a4iA1 LYS 71 HG3 -0.02 0.03 -0.03 -0.04 1.46 1.39 1a4iA1 LYS 71 HD2 -0.07 -0.05 -0.06 -0.04 1.69 1.46 1a4iA1 LYS 71 HD3 -0.03 0.00 -0.05 -0.04 1.68 1.56 1a4iA1 LYS 71 HE2 -0.12 -0.01 -0.07 -0.04 2.99 2.75 1a4iA1 LYS 71 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1a4iA1 LEU 72 H -0.13 0.73 0.40 -0.55 8.37 8.82 1a4iA1 LEU 72 HA -0.15 0.15 0.77 -0.75 4.35 4.36 1a4iA1 LEU 72 HB2 -0.13 -0.05 0.23 -0.04 1.64 1.65 1a4iA1 LEU 72 HB3 -0.14 -0.03 0.13 -0.04 1.64 1.56 1a4iA1 LEU 72 HG -0.35 0.08 -0.03 -0.04 1.64 1.29 1a4iA1 LEU 72 HD13 -0.34 -0.02 -0.08 -0.04 0.93 0.44 1a4iA1 LEU 72 HD23 -0.84 0.01 -0.10 -0.04 0.89 -0.08 1a4iA1 PRO 73 HA -0.03 0.17 0.62 -0.51 4.44 4.68 1a4iA1 PRO 73 HB2 -0.01 -0.17 0.08 -0.04 2.28 2.13 1a4iA1 PRO 73 HB3 -0.02 0.14 0.14 -0.04 2.02 2.24 1a4iA1 PRO 73 HG2 -0.01 -0.10 0.03 -0.04 2.03 1.91 1a4iA1 PRO 73 HG3 -0.01 0.12 0.07 -0.04 2.03 2.17 1a4iA1 PRO 73 HD2 -0.06 0.07 0.25 -0.04 3.68 3.91 1a4iA1 PRO 73 HD3 -0.05 0.25 0.22 -0.04 3.65 4.03 1a4iA1 ARG 74 H -0.02 0.19 0.21 -0.55 8.46 8.30 1a4iA1 ARG 74 HA -0.01 0.29 0.53 -0.75 4.34 4.39 1a4iA1 ARG 74 HB2 -0.01 0.02 0.13 -0.04 1.90 2.00 1a4iA1 ARG 74 HB3 -0.00 -0.05 0.10 -0.04 1.80 1.81 1a4iA1 ARG 74 HG2 -0.01 0.19 0.14 -0.04 1.67 1.95 1a4iA1 ARG 74 HG3 -0.01 -0.01 0.11 -0.04 1.67 1.71 1a4iA1 ARG 74 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 1a4iA1 ARG 74 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.19 1a4iA1 THR 75 H -0.01 0.06 -0.33 -0.55 8.28 7.46 1a4iA1 THR 75 HA 0.00 0.11 0.55 -0.75 4.39 4.29 1a4iA1 THR 75 HB 0.00 0.03 0.08 -0.04 4.32 4.39 1a4iA1 THR 75 HG23 -0.00 0.00 -0.01 -0.04 1.22 1.17 1a4iA1 THR 76 H -0.01 0.38 -0.41 -0.55 8.28 7.70 1a4iA1 THR 76 HA 0.01 -0.04 0.23 -0.75 4.39 3.85 1a4iA1 THR 76 HB -0.01 0.01 0.02 -0.04 4.32 4.30 1a4iA1 THR 76 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 1a4iA1 THR 77 H 0.03 0.05 0.19 -0.55 8.28 8.00 1a4iA1 THR 77 HA 0.02 0.27 0.83 -0.75 4.39 4.76 1a4iA1 THR 77 HB 0.02 -0.02 0.16 -0.04 4.32 4.43 1a4iA1 THR 77 HG23 0.01 0.07 0.02 -0.04 1.22 1.28 1a4iA1 GLU 78 H 0.02 0.28 0.14 -0.55 8.60 8.50 1a4iA1 GLU 78 HA 0.03 0.08 0.45 -0.75 4.29 4.09 1a4iA1 GLU 78 HB2 0.02 0.03 0.21 -0.04 2.09 2.31 1a4iA1 GLU 78 HB3 0.02 0.03 0.17 -0.04 1.99 2.17 1a4iA1 GLU 78 HG2 0.02 0.07 -0.15 -0.04 2.34 2.25 1a4iA1 GLU 78 HG3 0.03 0.00 0.03 -0.04 2.34 2.35 1a4iA1 SER 79 H 0.02 0.12 -0.12 -0.55 8.46 7.94 1a4iA1 SER 79 HA 0.03 0.11 0.34 -0.75 4.49 4.22 1a4iA1 SER 79 HB2 0.02 0.05 0.07 -0.04 3.95 4.05 1a4iA1 SER 79 HB3 0.02 -0.04 0.08 -0.04 3.93 3.94 1a4iA1 GLU 80 H 0.04 0.01 -0.27 -0.55 8.60 7.84 1a4iA1 GLU 80 HA 0.07 0.11 0.44 -0.75 4.29 4.16 1a4iA1 GLU 80 HB2 0.07 -0.05 0.17 -0.04 2.09 2.23 1a4iA1 GLU 80 HB3 0.15 0.06 0.02 -0.04 1.99 2.18 1a4iA1 GLU 80 HG2 0.05 0.08 0.03 -0.04 2.34 2.46 1a4iA1 GLU 80 HG3 0.04 -0.07 0.06 -0.04 2.34 2.33 1a4iA1 VAL 81 H 0.07 0.56 -0.10 -0.55 8.24 8.22 1a4iA1 VAL 81 HA 0.12 0.02 0.42 -0.75 4.13 3.95 1a4iA1 VAL 81 HB 0.05 0.08 0.12 -0.04 2.12 2.33 1a4iA1 VAL 81 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.79 1a4iA1 VAL 81 HG23 0.01 0.02 -0.10 -0.04 0.95 0.85 1a4iA1 MET 82 H 0.06 0.51 -0.21 -0.55 8.47 8.29 1a4iA1 MET 82 HA 0.07 0.01 0.30 -0.75 4.52 4.15 1a4iA1 MET 82 HB2 0.03 0.13 0.12 -0.04 2.15 2.39 1a4iA1 MET 82 HB3 0.04 0.00 0.02 -0.04 2.03 2.05 1a4iA1 MET 82 HG2 0.04 0.20 0.03 -0.04 2.63 2.85 1a4iA1 MET 82 HG3 0.03 -0.05 -0.06 -0.04 2.56 2.44 1a4iA1 MET 82 HE3 0.03 0.04 -0.10 -0.04 2.10 2.03 1a4iA1 LYS 83 H 0.06 0.38 -0.31 -0.55 8.42 7.99 1a4iA1 LYS 83 HA -0.03 0.04 0.38 -0.75 4.32 3.96 1a4iA1 LYS 83 HB2 -0.07 0.12 0.15 -0.04 1.87 2.03 1a4iA1 LYS 83 HB3 -0.14 -0.02 0.02 -0.04 1.79 1.61 1a4iA1 LYS 83 HG2 0.01 0.35 0.16 -0.04 1.46 1.94 1a4iA1 LYS 83 HG3 -0.02 -0.09 0.02 -0.04 1.46 1.33 1a4iA1 LYS 83 HD2 -0.04 0.00 -0.00 -0.04 1.69 1.61 1a4iA1 LYS 83 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1a4iA1 LYS 83 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1a4iA1 LYS 83 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.84 1a4iA1 TYR 84 H 0.22 0.36 -0.16 -0.55 8.29 8.17 1a4iA1 TYR 84 HA -0.06 0.05 0.47 -0.75 4.56 4.26 1a4iA1 TYR 84 HB2 -0.02 0.09 0.14 -0.04 3.06 3.23 1a4iA1 TYR 84 HB3 -0.06 -0.02 -0.01 -0.04 2.98 2.85 1a4iA1 TYR 84 HD2 -0.04 0.16 0.01 -0.04 7.15 7.25 1a4iA1 TYR 84 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.72 1a4iA1 ILE 85 H 0.11 0.47 -0.16 -0.55 8.25 8.12 1a4iA1 ILE 85 HA 0.01 0.01 0.30 -0.75 4.18 3.74 1a4iA1 ILE 85 HB 0.11 0.04 0.09 -0.04 1.89 2.09 1a4iA1 ILE 85 HG12 0.28 -0.04 -0.10 -0.04 1.49 1.58 1a4iA1 ILE 85 HG13 0.14 0.08 -0.02 -0.04 1.21 1.36 1a4iA1 ILE 85 HG23 0.27 0.00 -0.29 -0.04 0.93 0.87 1a4iA1 ILE 85 HD13 0.11 0.01 -0.13 -0.04 0.88 0.82 1a4iA1 THR 86 H 0.03 0.62 -0.12 -0.55 8.28 8.26 1a4iA1 THR 86 HA 0.03 0.04 0.45 -0.75 4.39 4.16 1a4iA1 THR 86 HB -0.02 0.09 0.16 -0.04 4.32 4.51 1a4iA1 THR 86 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.09 1a4iA1 SER 87 H -0.07 0.49 -0.23 -0.55 8.46 8.10 1a4iA1 SER 87 HA -0.07 0.01 0.30 -0.75 4.49 3.97 1a4iA1 SER 87 HB2 -0.13 0.07 0.14 -0.04 3.95 3.99 1a4iA1 SER 87 HB3 -0.11 -0.05 0.01 -0.04 3.93 3.74 1a4iA1 LEU 88 H -0.21 0.51 -0.18 -0.55 8.37 7.94 1a4iA1 LEU 88 HA -0.27 0.02 0.50 -0.75 4.35 3.85 1a4iA1 LEU 88 HB2 -1.02 0.06 0.08 -0.04 1.64 0.72 1a4iA1 LEU 88 HB3 -1.59 -0.01 -0.08 -0.04 1.64 -0.09 1a4iA1 LEU 88 HG -0.26 0.04 -0.02 -0.04 1.64 1.36 1a4iA1 LEU 88 HD13 -0.42 -0.04 -0.17 -0.04 0.93 0.25 1a4iA1 LEU 88 HD23 -0.26 -0.01 -0.07 -0.04 0.89 0.52 1a4iA1 ASN 89 H -0.06 0.55 -0.12 -0.55 8.53 8.35 1a4iA1 ASN 89 HA 0.21 0.00 0.48 -0.75 4.76 4.70 1a4iA1 ASN 89 HB2 0.06 0.12 0.20 -0.04 2.88 3.22 1a4iA1 ASN 89 HB3 0.09 -0.05 0.02 -0.04 2.79 2.81 1a4iA1 ASN 89 HD21 0.14 0.39 0.11 -0.04 7.03 7.64 1a4iA1 ASN 89 HD22 0.09 -0.06 0.01 -0.04 7.74 7.75 1a4iA1 GLU 90 H -0.02 0.38 -0.27 -0.55 8.60 8.14 1a4iA1 GLU 90 HA 0.02 0.10 0.51 -0.75 4.29 4.17 1a4iA1 GLU 90 HB2 -0.02 0.08 0.09 -0.04 2.09 2.20 1a4iA1 GLU 90 HB3 -0.01 -0.09 0.07 -0.04 1.99 1.92 1a4iA1 GLU 90 HG2 0.02 -0.02 -0.00 -0.04 2.34 2.29 1a4iA1 GLU 90 HG3 0.02 -0.00 -0.06 -0.04 2.34 2.26 1a4iA1 ASP 91 H -0.06 0.28 -0.33 -0.55 8.40 7.74 1a4iA1 ASP 91 HA -0.05 -0.03 0.61 -0.75 4.63 4.41 1a4iA1 ASP 91 HB2 -0.09 0.10 0.11 -0.04 2.71 2.79 1a4iA1 ASP 91 HB3 -0.12 0.09 0.20 -0.04 2.70 2.83 1a4iA1 SER 92 H -0.02 0.15 0.22 -0.55 8.46 8.26 1a4iA1 SER 92 HA -0.03 0.16 0.22 -0.75 4.49 4.09 1a4iA1 SER 92 HB2 0.07 0.03 -0.06 -0.04 3.95 3.94 1a4iA1 SER 92 HB3 0.10 0.03 0.10 -0.04 3.93 4.12 1a4iA1 THR 93 H -0.12 -0.05 -0.29 -0.55 8.28 7.27 1a4iA1 THR 93 HA -0.25 0.15 0.53 -0.75 4.39 4.07 1a4iA1 THR 93 HB -0.15 0.04 0.08 -0.04 4.32 4.25 1a4iA1 THR 93 HG23 -0.05 -0.02 -0.01 -0.04 1.22 1.10 1a4iA1 VAL 94 H -0.24 0.50 -0.30 -0.55 8.24 7.65 1a4iA1 VAL 94 HA -0.33 0.08 0.73 -0.75 4.13 3.86 1a4iA1 VAL 94 HB -0.13 0.24 0.15 -0.04 2.12 2.33 1a4iA1 VAL 94 HG13 -0.01 -0.04 -0.24 -0.04 0.97 0.64 1a4iA1 VAL 94 HG23 -0.14 -0.06 -0.13 -0.04 0.95 0.58 1a4iA1 HIS 95 H -0.33 0.41 0.35 -0.55 8.41 8.29 1a4iA1 HIS 95 HA -0.06 0.19 0.65 -0.75 4.63 4.66 1a4iA1 HIS 95 HB2 0.01 -0.04 0.15 -0.04 3.26 3.34 1a4iA1 HIS 95 HB3 0.06 0.03 -0.21 -0.04 3.20 3.04 1a4iA1 HIS 95 HD2 -0.62 0.06 -0.07 -0.04 6.97 6.30 1a4iA1 HIS 95 HE1 -0.48 0.17 0.05 -0.04 7.75 7.45 1a4iA1 GLY 96 H 0.05 0.38 0.34 -0.55 8.43 8.66 1a4iA1 GLY 96 HA2 -0.00 0.21 1.00 -0.51 4.01 4.71 1a4iA1 GLY 96 HA3 -0.03 -0.05 0.32 -0.51 4.01 3.74 1a4iA1 PHE 97 H -0.22 0.69 0.44 -0.55 8.34 8.70 1a4iA1 PHE 97 HA -0.05 0.20 0.87 -0.75 4.62 4.89 1a4iA1 PHE 97 HB2 -0.02 0.02 0.16 -0.04 3.15 3.27 1a4iA1 PHE 97 HB3 -0.04 0.07 -0.06 -0.04 3.06 3.00 1a4iA1 PHE 97 HD2 -0.02 0.03 -0.28 -0.04 7.28 6.97 1a4iA1 PHE 97 HE2 0.01 0.00 -0.18 -0.04 7.38 7.17 1a4iA1 PHE 97 HZ 0.01 0.01 -0.04 -0.04 7.32 7.26 1a4iA1 LEU 98 H 0.18 0.58 0.43 -0.55 8.37 9.01 1a4iA1 LEU 98 HA -0.12 0.08 0.80 -0.75 4.35 4.35 1a4iA1 LEU 98 HB2 -0.05 -0.01 0.01 -0.04 1.64 1.55 1a4iA1 LEU 98 HB3 -0.09 0.02 -0.22 -0.04 1.64 1.31 1a4iA1 LEU 98 HG 0.02 0.07 0.05 -0.04 1.64 1.75 1a4iA1 LEU 98 HD13 0.00 -0.02 -0.48 -0.04 0.93 0.39 1a4iA1 LEU 98 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.67 1a4iA1 VAL 99 H -0.01 0.16 0.13 -0.55 8.24 7.97 1a4iA1 VAL 99 HA 0.08 0.24 0.92 -0.75 4.13 4.62 1a4iA1 VAL 99 HB 0.03 -0.07 0.06 -0.04 2.12 2.10 1a4iA1 VAL 99 HG13 0.04 0.03 -0.16 -0.04 0.97 0.84 1a4iA1 VAL 99 HG23 0.10 0.00 -0.13 -0.04 0.95 0.88 1a4iA1 GLN 100 H 0.04 0.65 0.25 -0.55 8.47 8.87 1a4iA1 GLN 100 HA 0.02 0.03 0.51 -0.75 4.36 4.17 1a4iA1 GLN 100 HB2 0.03 0.02 -0.00 -0.04 2.15 2.16 1a4iA1 GLN 100 HB3 0.04 -0.05 0.13 -0.04 2.02 2.10 1a4iA1 GLN 100 HG2 0.05 -0.04 -0.10 -0.04 2.40 2.27 1a4iA1 GLN 100 HG3 0.06 0.09 -0.22 -0.04 2.39 2.28 1a4iA1 GLN 100 HE21 0.09 -0.03 -0.04 -0.04 6.97 6.96 1a4iA1 GLN 100 HE22 0.17 0.03 -0.01 -0.04 7.69 7.84 1a4iA1 LEU 101 H 0.03 0.17 0.19 -0.55 8.37 8.21 1a4iA1 LEU 101 HA 0.03 0.07 0.77 -0.75 4.35 4.47 1a4iA1 LEU 101 HB2 0.01 0.00 0.08 -0.04 1.64 1.69 1a4iA1 LEU 101 HB3 0.02 -0.05 0.08 -0.04 1.64 1.64 1a4iA1 LEU 101 HG 0.01 0.19 -0.18 -0.04 1.64 1.63 1a4iA1 LEU 101 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 1a4iA1 LEU 101 HD23 0.02 0.02 -0.09 -0.04 0.89 0.79 1a4iA1 PRO 102 HA 0.02 -0.02 0.42 -0.51 4.44 4.36 1a4iA1 PRO 102 HB2 0.02 0.20 -0.04 -0.04 2.28 2.42 1a4iA1 PRO 102 HB3 0.03 -0.02 0.11 -0.04 2.02 2.09 1a4iA1 PRO 102 HG2 0.03 0.02 0.00 -0.04 2.03 2.05 1a4iA1 PRO 102 HG3 0.04 0.02 0.07 -0.04 2.03 2.12 1a4iA1 PRO 102 HD2 0.06 0.05 0.32 -0.04 3.68 4.07 1a4iA1 PRO 102 HD3 0.06 0.07 0.16 -0.04 3.65 3.90 1a4iA1 LEU 103 H 0.02 0.03 0.16 -0.55 8.37 8.03 1a4iA1 LEU 103 HA 0.02 0.13 0.48 -0.75 4.35 4.23 1a4iA1 LEU 103 HB2 0.01 -0.02 0.10 -0.04 1.64 1.69 1a4iA1 LEU 103 HB3 0.01 0.02 -0.00 -0.04 1.64 1.63 1a4iA1 LEU 103 HG 0.02 -0.09 0.10 -0.04 1.64 1.62 1a4iA1 LEU 103 HD13 0.02 0.00 -0.09 -0.04 0.93 0.82 1a4iA1 LEU 103 HD23 0.02 0.05 -0.06 -0.04 0.89 0.86 1a4iA1 ASP 104 H 0.01 0.50 0.07 -0.55 8.40 8.44 1a4iA1 ASP 104 HA 0.01 0.16 0.84 -0.75 4.63 4.88 1a4iA1 ASP 104 HB2 0.01 0.03 0.05 -0.04 2.71 2.76 1a4iA1 ASP 104 HB3 0.01 0.17 0.35 -0.04 2.70 3.19 1a4iA1 SER 105 H 0.01 0.29 -0.05 -0.55 8.46 8.16 1a4iA1 SER 105 HA -0.00 0.17 0.82 -0.75 4.49 4.73 1a4iA1 SER 105 HB2 0.00 -0.05 -0.11 -0.04 3.95 3.75 1a4iA1 SER 105 HB3 0.01 0.02 -0.03 -0.04 3.93 3.88 1a4iA1 GLU 106 H 0.00 0.66 0.27 -0.55 8.60 8.98 1a4iA1 GLU 106 HA 0.00 0.07 0.61 -0.75 4.29 4.22 1a4iA1 GLU 106 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 1a4iA1 GLU 106 HB3 0.00 -0.04 0.07 -0.04 1.99 1.98 1a4iA1 GLU 106 HG2 0.00 0.12 0.11 -0.04 2.34 2.53 1a4iA1 GLU 106 HG3 0.00 0.00 -0.26 -0.04 2.34 2.05 1a4iA1 ASN 107 H 0.01 0.12 -0.18 -0.55 8.53 7.94 1a4iA1 ASN 107 HA 0.01 0.17 0.88 -0.75 4.76 5.06 1a4iA1 ASN 107 HB2 0.01 0.09 -0.02 -0.04 2.88 2.92 1a4iA1 ASN 107 HB3 0.01 -0.03 0.03 -0.04 2.79 2.76 1a4iA1 ASN 107 HD21 0.01 0.03 -0.08 -0.04 7.03 6.94 1a4iA1 ASN 107 HD22 0.01 0.32 -0.35 -0.04 7.74 7.68 1a4iA1 SER 108 H 0.01 0.13 0.12 -0.55 8.46 8.17 1a4iA1 SER 108 HA 0.01 0.09 0.52 -0.75 4.49 4.36 1a4iA1 SER 108 HB2 0.01 -0.03 0.18 -0.04 3.95 4.07 1a4iA1 SER 108 HB3 0.01 -0.01 0.04 -0.04 3.93 3.93 1a4iA1 ILE 109 H 0.01 0.29 0.19 -0.55 8.25 8.19 1a4iA1 ILE 109 HA 0.01 0.09 0.74 -0.75 4.18 4.26 1a4iA1 ILE 109 HB 0.01 0.02 0.01 -0.04 1.89 1.90 1a4iA1 ILE 109 HG12 0.02 -0.15 -0.17 -0.04 1.49 1.14 1a4iA1 ILE 109 HG13 0.01 0.17 -0.65 -0.04 1.21 0.70 1a4iA1 ILE 109 HG23 0.02 -0.02 -0.25 -0.04 0.93 0.63 1a4iA1 ILE 109 HD13 0.01 0.04 -0.31 -0.04 0.88 0.59 1a4iA1 ASN 110 H 0.02 0.19 0.05 -0.55 8.53 8.23 1a4iA1 ASN 110 HA 0.01 0.10 0.59 -0.75 4.76 4.70 1a4iA1 ASN 110 HB2 0.01 0.10 0.10 -0.04 2.88 3.05 1a4iA1 ASN 110 HB3 0.02 0.00 0.20 -0.04 2.79 2.96 1a4iA1 ASN 110 HD21 0.01 0.07 0.01 -0.04 7.03 7.08 1a4iA1 ASN 110 HD22 0.01 0.07 0.02 -0.04 7.74 7.80 1a4iA1 THR 111 H 0.01 0.28 0.27 -0.55 8.28 8.30 1a4iA1 THR 111 HA 0.02 0.08 0.32 -0.75 4.39 4.05 1a4iA1 THR 111 HB 0.01 -0.00 0.17 -0.04 4.32 4.47 1a4iA1 THR 111 HG23 0.01 0.01 -0.04 -0.04 1.22 1.17 1a4iA1 GLU 112 H 0.01 0.10 -0.08 -0.55 8.60 8.08 1a4iA1 GLU 112 HA 0.01 0.11 0.35 -0.75 4.29 4.01 1a4iA1 GLU 112 HB2 0.01 0.01 0.10 -0.04 2.09 2.16 1a4iA1 GLU 112 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 1a4iA1 GLU 112 HG2 0.01 0.01 -0.18 -0.04 2.34 2.14 1a4iA1 GLU 112 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 1a4iA1 GLU 113 H 0.02 0.03 -0.29 -0.55 8.60 7.80 1a4iA1 GLU 113 HA 0.02 0.11 0.46 -0.75 4.29 4.13 1a4iA1 GLU 113 HB2 0.02 -0.00 0.12 -0.04 2.09 2.18 1a4iA1 GLU 113 HB3 0.02 0.05 -0.07 -0.04 1.99 1.94 1a4iA1 GLU 113 HG2 0.02 0.08 0.01 -0.04 2.34 2.41 1a4iA1 GLU 113 HG3 0.01 -0.06 0.00 -0.04 2.34 2.26 1a4iA1 VAL 114 H 0.02 0.41 -0.15 -0.55 8.24 7.97 1a4iA1 VAL 114 HA 0.04 0.07 0.36 -0.75 4.13 3.85 1a4iA1 VAL 114 HB 0.03 0.03 0.09 -0.04 2.12 2.23 1a4iA1 VAL 114 HG13 0.05 0.00 -0.23 -0.04 0.97 0.76 1a4iA1 VAL 114 HG23 0.03 -0.00 -0.05 -0.04 0.95 0.89 1a4iA1 ILE 115 H 0.02 0.61 -0.06 -0.55 8.25 8.27 1a4iA1 ILE 115 HA 0.01 0.01 0.35 -0.75 4.18 3.80 1a4iA1 ILE 115 HB 0.01 0.06 0.13 -0.04 1.89 2.05 1a4iA1 ILE 115 HG12 0.01 0.09 0.06 -0.04 1.49 1.60 1a4iA1 ILE 115 HG13 0.00 -0.04 -0.03 -0.04 1.21 1.10 1a4iA1 ILE 115 HG23 -0.02 -0.01 -0.26 -0.04 0.93 0.61 1a4iA1 ILE 115 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.80 1a4iA1 ASN 116 H 0.02 0.53 -0.26 -0.55 8.53 8.27 1a4iA1 ASN 116 HA 0.01 -0.01 0.38 -0.75 4.76 4.38 1a4iA1 ASN 116 HB2 0.02 0.13 0.18 -0.04 2.88 3.16 1a4iA1 ASN 116 HB3 0.02 -0.01 0.15 -0.04 2.79 2.90 1a4iA1 ASN 116 HD21 0.01 -0.06 0.07 -0.04 7.03 7.01 1a4iA1 ASN 116 HD22 0.01 0.08 -0.00 -0.04 7.74 7.79 1a4iA1 ALA 117 H 0.03 0.30 -0.63 -0.55 8.40 7.56 1a4iA1 ALA 117 HA 0.04 0.07 0.58 -0.75 4.34 4.27 1a4iA1 ALA 117 HB3 0.06 0.02 0.08 -0.04 1.41 1.52 1a4iA1 ILE 118 H 0.01 0.45 -0.21 -0.55 8.25 7.96 1a4iA1 ILE 118 HA 0.12 0.03 0.36 -0.75 4.18 3.93 1a4iA1 ILE 118 HB -0.12 -0.00 0.08 -0.04 1.89 1.80 1a4iA1 ILE 118 HG12 -0.03 -0.01 -0.07 -0.04 1.49 1.34 1a4iA1 ILE 118 HG13 0.01 0.10 0.06 -0.04 1.21 1.35 1a4iA1 ILE 118 HG23 -0.60 0.04 -0.21 -0.04 0.93 0.11 1a4iA1 ILE 118 HD13 -0.17 -0.03 -0.01 -0.04 0.88 0.63 1a4iA1 ALA 119 H 0.11 0.14 0.14 -0.55 8.40 8.25 1a4iA1 ALA 119 HA 0.05 0.12 0.44 -0.75 4.34 4.19 1a4iA1 ALA 119 HB3 0.10 0.03 0.13 -0.04 1.41 1.62 1a4iA1 PRO 120 HA 0.05 -0.01 0.29 -0.51 4.44 4.26 1a4iA1 PRO 120 HB2 0.05 0.12 0.03 -0.04 2.28 2.45 1a4iA1 PRO 120 HB3 0.04 -0.12 0.12 -0.04 2.02 2.03 1a4iA1 PRO 120 HG2 0.04 0.07 0.12 -0.04 2.03 2.23 1a4iA1 PRO 120 HG3 0.03 0.01 0.11 -0.04 2.03 2.14 1a4iA1 PRO 120 HD2 0.05 0.10 0.25 -0.04 3.68 4.04 1a4iA1 PRO 120 HD3 0.03 0.23 0.24 -0.04 3.65 4.11 1a4iA1 GLU 121 H 0.10 0.11 -0.23 -0.55 8.60 8.03 1a4iA1 GLU 121 HA 0.23 0.09 0.42 -0.75 4.29 4.27 1a4iA1 GLU 121 HB2 0.13 0.02 -0.03 -0.04 2.09 2.17 1a4iA1 GLU 121 HB3 0.16 0.12 0.05 -0.04 1.99 2.28 1a4iA1 GLU 121 HG2 0.09 0.07 0.01 -0.04 2.34 2.46 1a4iA1 GLU 121 HG3 0.07 0.02 -0.01 -0.04 2.34 2.38 1a4iA1 LYS 122 H 0.06 0.25 -0.34 -0.55 8.42 7.84 1a4iA1 LYS 122 HA 0.03 0.49 1.09 -0.75 4.32 5.18 1a4iA1 LYS 122 HB2 -0.05 -0.08 0.03 -0.04 1.87 1.73 1a4iA1 LYS 122 HB3 0.08 -0.19 0.08 -0.04 1.79 1.72 1a4iA1 LYS 122 HG2 0.14 0.33 -0.09 -0.04 1.46 1.79 1a4iA1 LYS 122 HG3 0.14 -0.17 -0.07 -0.04 1.46 1.32 1a4iA1 LYS 122 HD2 0.37 -0.18 -0.07 -0.04 1.69 1.77 1a4iA1 LYS 122 HD3 0.23 -0.03 -0.27 -0.04 1.68 1.58 1a4iA1 LYS 122 HE2 0.09 0.05 0.02 -0.04 2.99 3.10 1a4iA1 LYS 122 HE3 0.12 -0.11 0.03 -0.04 2.99 3.00 1a4iA1 ASP 123 H -0.01 0.42 -0.29 -0.55 8.40 7.98 1a4iA1 ASP 123 HA -0.33 0.07 0.36 -0.75 4.63 3.98 1a4iA1 ASP 123 HB2 -0.08 0.15 -0.04 -0.04 2.71 2.69 1a4iA1 ASP 123 HB3 0.07 0.23 0.26 -0.04 2.70 3.21 1a4iA1 VAL 124 H -0.41 0.53 0.32 -0.55 8.24 8.13 1a4iA1 VAL 124 HA -1.21 0.14 0.05 -0.75 4.13 2.36 1a4iA1 VAL 124 HB -0.27 0.00 -0.05 -0.04 2.12 1.77 1a4iA1 VAL 124 HG13 -0.46 0.06 -0.16 -0.04 0.97 0.37 1a4iA1 VAL 124 HG23 -0.18 0.02 -0.11 -0.04 0.95 0.64 1a4iA1 ASP 125 H -0.20 0.08 -0.26 -0.55 8.40 7.47 1a4iA1 ASP 125 HA -0.07 0.15 0.68 -0.75 4.63 4.63 1a4iA1 ASP 125 HB2 -0.09 -0.02 0.07 -0.04 2.71 2.62 1a4iA1 ASP 125 HB3 -0.05 -0.04 0.05 -0.04 2.70 2.62 1a4iA1 GLY 126 H -0.09 0.58 -0.29 -0.55 8.43 8.08 1a4iA1 GLY 126 HA2 0.09 0.10 0.15 -0.51 4.01 3.85 1a4iA1 GLY 126 HA3 0.06 0.07 -0.22 -0.51 4.01 3.42 1a4iA1 LEU 127 H -0.03 -0.02 -0.22 -0.55 8.37 7.55 1a4iA1 LEU 127 HA 0.01 0.33 0.62 -0.75 4.35 4.55 1a4iA1 LEU 127 HB2 -0.02 -0.04 -0.05 -0.04 1.64 1.48 1a4iA1 LEU 127 HB3 -0.00 -0.07 0.02 -0.04 1.64 1.55 1a4iA1 LEU 127 HG -0.02 0.18 -0.26 -0.04 1.64 1.51 1a4iA1 LEU 127 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.81 1a4iA1 LEU 127 HD23 0.00 0.00 -0.12 -0.04 0.89 0.74 1a4iA1 THR 128 H -0.01 0.05 -0.07 -0.55 8.28 7.71 1a4iA1 THR 128 HA 0.00 0.11 0.48 -0.75 4.39 4.22 1a4iA1 THR 128 HB 0.01 -0.03 0.08 -0.04 4.32 4.34 1a4iA1 THR 128 HG23 -0.03 0.11 -0.01 -0.04 1.22 1.25 1a4iA1 SER 129 H 0.01 0.18 0.17 -0.55 8.46 8.28 1a4iA1 SER 129 HA 0.01 0.10 0.32 -0.75 4.49 4.17 1a4iA1 SER 129 HB2 0.01 0.02 0.14 -0.04 3.95 4.08 1a4iA1 SER 129 HB3 0.01 0.05 0.02 -0.04 3.93 3.97 1a4iA1 ILE 130 H 0.01 0.10 -0.14 -0.55 8.25 7.68 1a4iA1 ILE 130 HA 0.01 0.10 0.47 -0.75 4.18 4.00 1a4iA1 ILE 130 HB 0.02 -0.03 0.07 -0.04 1.89 1.91 1a4iA1 ILE 130 HG12 0.01 0.04 0.04 -0.04 1.49 1.53 1a4iA1 ILE 130 HG13 0.01 -0.11 0.07 -0.04 1.21 1.14 1a4iA1 ILE 130 HG23 0.00 0.03 -0.10 -0.04 0.93 0.82 1a4iA1 ILE 130 HD13 0.02 0.03 0.05 -0.04 0.88 0.94 1a4iA1 ASN 131 H 0.03 0.05 -0.23 -0.55 8.53 7.84 1a4iA1 ASN 131 HA 0.01 0.10 0.55 -0.75 4.76 4.66 1a4iA1 ASN 131 HB2 0.05 -0.09 0.02 -0.04 2.88 2.83 1a4iA1 ASN 131 HB3 0.07 0.33 0.07 -0.04 2.79 3.22 1a4iA1 ASN 131 HD21 0.27 0.29 0.17 -0.04 7.03 7.71 1a4iA1 ASN 131 HD22 0.12 -0.16 0.10 -0.04 7.74 7.75 1a4iA1 ALA 132 H 0.02 0.49 -0.18 -0.55 8.40 8.19 1a4iA1 ALA 132 HA 0.04 0.08 0.36 -0.75 4.34 4.07 1a4iA1 ALA 132 HB3 0.03 0.00 0.02 -0.04 1.41 1.42 1a4iA1 GLY 133 H 0.01 0.65 -0.19 -0.55 8.43 8.36 1a4iA1 GLY 133 HA2 0.02 0.00 0.43 -0.51 4.01 3.96 1a4iA1 GLY 133 HA3 0.01 0.05 0.29 -0.51 4.01 3.85 1a4iA1 ARG 134 H -0.01 0.42 -0.25 -0.55 8.46 8.06 1a4iA1 ARG 134 HA -0.08 0.00 0.54 -0.75 4.34 4.06 1a4iA1 ARG 134 HB2 -0.04 0.10 0.15 -0.04 1.90 2.07 1a4iA1 ARG 134 HB3 -0.08 0.17 -0.03 -0.04 1.80 1.82 1a4iA1 ARG 134 HG2 -0.06 -0.07 0.01 -0.04 1.67 1.50 1a4iA1 ARG 134 HG3 -0.03 0.04 0.04 -0.04 1.67 1.68 1a4iA1 ARG 134 HD2 -0.03 -0.04 -0.07 -0.04 3.22 3.04 1a4iA1 ARG 134 HD3 -0.06 0.03 -0.15 -0.04 3.22 3.01 1a4iA1 LEU 135 H -0.01 0.56 -0.08 -0.55 8.37 8.30 1a4iA1 LEU 135 HA -0.06 0.05 0.32 -0.75 4.35 3.90 1a4iA1 LEU 135 HB2 0.03 0.06 0.04 -0.04 1.64 1.72 1a4iA1 LEU 135 HB3 0.05 0.09 0.16 -0.04 1.64 1.89 1a4iA1 LEU 135 HG 0.13 -0.02 -0.29 -0.04 1.64 1.42 1a4iA1 LEU 135 HD13 0.11 -0.01 -0.12 -0.04 0.93 0.87 1a4iA1 LEU 135 HD23 0.07 0.00 0.00 -0.04 0.89 0.93 1a4iA1 ALA 136 H 0.05 0.65 -0.18 -0.55 8.40 8.37 1a4iA1 ALA 136 HA 0.27 -0.01 0.30 -0.75 4.34 4.15 1a4iA1 ALA 136 HB3 0.11 -0.02 0.02 -0.04 1.41 1.47 1a4iA1 ARG 137 H -0.05 0.28 -0.63 -0.55 8.46 7.51 1a4iA1 ARG 137 HA 0.13 0.19 0.88 -0.75 4.34 4.79 1a4iA1 ARG 137 HB2 -0.09 0.07 0.12 -0.04 1.90 1.96 1a4iA1 ARG 137 HB3 -0.06 -0.07 0.17 -0.04 1.80 1.80 1a4iA1 ARG 137 HG2 0.03 0.04 -0.13 -0.04 1.67 1.57 1a4iA1 ARG 137 HG3 0.01 -0.08 0.01 -0.04 1.67 1.57 1a4iA1 ARG 137 HD2 0.08 -0.04 0.05 -0.04 3.22 3.27 1a4iA1 ARG 137 HD3 0.14 0.25 -0.03 -0.04 3.22 3.55 1a4iA1 GLY 138 H -0.59 0.42 -0.24 -0.55 8.43 7.47 1a4iA1 GLY 138 HA2 -2.04 0.04 0.27 -0.51 4.01 1.77 1a4iA1 GLY 138 HA3 -2.40 0.09 0.49 -0.51 4.01 1.67 1a4iA1 ASP 139 H -0.36 0.61 -0.13 -0.55 8.40 7.98 1a4iA1 ASP 139 HA -0.23 0.08 0.61 -0.75 4.63 4.34 1a4iA1 ASP 139 HB2 -0.15 0.01 0.18 -0.04 2.71 2.71 1a4iA1 ASP 139 HB3 -0.13 -0.09 0.06 -0.04 2.70 2.50 1a4iA1 LEU 140 H -0.16 0.32 0.06 -0.55 8.37 8.03 1a4iA1 LEU 140 HA -0.10 0.19 0.71 -0.75 4.35 4.40 1a4iA1 LEU 140 HB2 -0.09 0.07 0.00 -0.04 1.64 1.58 1a4iA1 LEU 140 HB3 -0.05 0.02 0.01 -0.04 1.64 1.58 1a4iA1 LEU 140 HG -0.01 -0.02 -0.06 -0.04 1.64 1.51 1a4iA1 LEU 140 HD13 -0.10 -0.00 -0.32 -0.04 0.93 0.47 1a4iA1 LEU 140 HD23 0.03 0.03 -0.07 -0.04 0.89 0.84 1a4iA1 ASN 141 H -0.09 0.09 -0.12 -0.55 8.53 7.86 1a4iA1 ASN 141 HA -0.06 0.17 0.59 -0.75 4.76 4.70 1a4iA1 ASN 141 HB2 -0.07 -0.06 0.03 -0.04 2.88 2.74 1a4iA1 ASN 141 HB3 -0.06 0.05 -0.14 -0.04 2.79 2.60 1a4iA1 ASN 141 HD21 -0.05 0.03 -0.01 -0.04 7.03 6.97 1a4iA1 ASN 141 HD22 -0.07 -0.08 0.02 -0.04 7.74 7.58 1a4iA1 ASP 142 H -0.09 0.02 -0.38 -0.55 8.40 7.40 1a4iA1 ASP 142 HA -0.10 0.16 0.49 -0.75 4.63 4.43 1a4iA1 ASP 142 HB2 -0.09 0.12 -0.27 -0.04 2.71 2.43 1a4iA1 ASP 142 HB3 -0.08 -0.01 0.01 -0.04 2.70 2.58 1a4iA1 CYS 143 H -0.13 0.28 -0.22 -0.55 8.50 7.88 1a4iA1 CYS 143 HA -0.17 0.16 0.80 -0.75 4.58 4.61 1a4iA1 CYS 143 HB2 -0.02 -0.04 0.11 -0.04 2.97 2.98 1a4iA1 CYS 143 HB3 -0.07 -0.01 -0.33 -0.04 2.97 2.52 1a4iA1 PHE 144 H 0.02 0.11 0.12 -0.55 8.34 8.04 1a4iA1 PHE 144 HA -0.00 0.15 0.72 -0.75 4.62 4.73 1a4iA1 PHE 144 HB2 -0.02 -0.09 0.12 -0.04 3.15 3.13 1a4iA1 PHE 144 HB3 -0.01 0.04 -0.12 -0.04 3.06 2.93 1a4iA1 PHE 144 HD2 -0.01 0.00 -0.01 -0.04 7.28 7.22 1a4iA1 PHE 144 HE2 0.01 0.09 -0.07 -0.04 7.38 7.37 1a4iA1 PHE 144 HZ 0.03 0.10 -0.07 -0.04 7.32 7.34 1a4iA1 ILE 145 H 0.15 0.20 0.08 -0.55 8.25 8.12 1a4iA1 ILE 145 HA 0.07 0.15 0.64 -0.75 4.18 4.29 1a4iA1 ILE 145 HB 0.06 -0.02 0.03 -0.04 1.89 1.92 1a4iA1 ILE 145 HG12 0.04 -0.01 -0.13 -0.04 1.49 1.35 1a4iA1 ILE 145 HG13 0.03 -0.01 -0.44 -0.04 1.21 0.75 1a4iA1 ILE 145 HG23 0.05 0.02 -0.15 -0.04 0.93 0.80 1a4iA1 ILE 145 HD13 0.02 0.01 -0.07 -0.04 0.88 0.80 1a4iA1 PRO 146 HA 0.01 0.26 0.38 -0.51 4.44 4.58 1a4iA1 PRO 146 HB2 0.02 -0.08 0.06 -0.04 2.28 2.25 1a4iA1 PRO 146 HB3 0.01 -0.01 0.17 -0.04 2.02 2.15 1a4iA1 PRO 146 HG2 0.03 0.01 0.07 -0.04 2.03 2.11 1a4iA1 PRO 146 HG3 0.03 0.19 0.04 -0.04 2.03 2.25 1a4iA1 PRO 146 HD2 0.05 0.01 0.12 -0.04 3.68 3.82 1a4iA1 PRO 146 HD3 0.05 0.26 0.23 -0.04 3.65 4.16 1a4iA1 CYS 147 H -0.01 0.13 0.20 -0.55 8.50 8.28 1a4iA1 CYS 147 HA 0.01 0.15 0.22 -0.75 4.58 4.21 1a4iA1 CYS 147 HB2 -0.02 -0.10 0.10 -0.04 2.97 2.91 1a4iA1 CYS 147 HB3 -0.01 0.13 0.11 -0.04 2.97 3.16 1a4iA1 THR 148 H -0.01 0.13 -0.12 -0.55 8.28 7.73 1a4iA1 THR 148 HA -0.01 0.05 0.46 -0.75 4.39 4.13 1a4iA1 THR 148 HB -0.01 0.16 0.12 -0.04 4.32 4.54 1a4iA1 THR 148 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.05 1a4iA1 PRO 149 HA 0.02 -0.02 0.30 -0.51 4.44 4.22 1a4iA1 PRO 149 HB2 0.03 0.15 -0.19 -0.04 2.28 2.23 1a4iA1 PRO 149 HB3 0.03 -0.01 -0.14 -0.04 2.02 1.86 1a4iA1 PRO 149 HG2 0.03 0.10 -0.07 -0.04 2.03 2.05 1a4iA1 PRO 149 HG3 0.03 0.08 -0.00 -0.04 2.03 2.09 1a4iA1 PRO 149 HD2 0.01 0.05 -0.27 -0.04 3.68 3.43 1a4iA1 PRO 149 HD3 0.01 0.10 0.18 -0.04 3.65 3.90 1a4iA1 LYS 150 H 0.02 0.57 -0.33 -0.55 8.42 8.12 1a4iA1 LYS 150 HA 0.02 0.04 0.36 -0.75 4.32 3.99 1a4iA1 LYS 150 HB2 0.02 0.05 0.01 -0.04 1.87 1.91 1a4iA1 LYS 150 HB3 0.02 -0.04 -0.16 -0.04 1.79 1.57 1a4iA1 LYS 150 HG2 0.04 -0.03 -0.04 -0.04 1.46 1.38 1a4iA1 LYS 150 HG3 0.04 0.06 -0.19 -0.04 1.46 1.33 1a4iA1 LYS 150 HD2 0.08 0.02 -0.02 -0.04 1.69 1.72 1a4iA1 LYS 150 HD3 0.05 -0.04 -0.11 -0.04 1.68 1.54 1a4iA1 LYS 150 HE2 0.07 0.02 -0.02 -0.04 2.99 3.01 1a4iA1 LYS 150 HE3 0.04 -0.06 -0.05 -0.04 2.99 2.88 1a4iA1 GLY 151 H 0.01 0.57 -0.22 -0.55 8.43 8.24 1a4iA1 GLY 151 HA2 0.01 0.03 0.44 -0.51 4.01 3.97 1a4iA1 GLY 151 HA3 0.00 -0.00 0.15 -0.51 4.01 3.65 1a4iA1 CYS 152 H 0.01 0.53 -0.14 -0.55 8.50 8.34 1a4iA1 CYS 152 HA 0.01 -0.05 0.39 -0.75 4.58 4.18 1a4iA1 CYS 152 HB2 0.01 0.13 0.09 -0.04 2.97 3.16 1a4iA1 CYS 152 HB3 0.01 -0.02 -0.08 -0.04 2.97 2.84 1a4iA1 LEU 153 H 0.01 0.71 -0.15 -0.55 8.37 8.39 1a4iA1 LEU 153 HA -0.00 0.00 0.37 -0.75 4.35 3.97 1a4iA1 LEU 153 HB2 0.01 -0.01 0.04 -0.04 1.64 1.64 1a4iA1 LEU 153 HB3 0.01 0.13 0.13 -0.04 1.64 1.86 1a4iA1 LEU 153 HG 0.00 -0.03 -0.15 -0.04 1.64 1.43 1a4iA1 LEU 153 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 1a4iA1 LEU 153 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 1a4iA1 GLU 154 H 0.00 0.48 -0.26 -0.55 8.60 8.28 1a4iA1 GLU 154 HA -0.01 0.04 0.35 -0.75 4.29 3.92 1a4iA1 GLU 154 HB2 0.00 0.07 0.08 -0.04 2.09 2.21 1a4iA1 GLU 154 HB3 0.00 0.04 0.09 -0.04 1.99 2.08 1a4iA1 GLU 154 HG2 0.00 -0.04 -0.06 -0.04 2.34 2.20 1a4iA1 GLU 154 HG3 -0.00 -0.04 -0.10 -0.04 2.34 2.16 1a4iA1 LEU 155 H -0.00 0.51 -0.22 -0.55 8.37 8.11 1a4iA1 LEU 155 HA -0.01 -0.01 0.43 -0.75 4.35 4.00 1a4iA1 LEU 155 HB2 0.00 0.10 0.10 -0.04 1.64 1.81 1a4iA1 LEU 155 HB3 0.01 -0.06 -0.08 -0.04 1.64 1.47 1a4iA1 LEU 155 HG 0.00 0.14 -0.01 -0.04 1.64 1.74 1a4iA1 LEU 155 HD13 0.01 -0.04 -0.19 -0.04 0.93 0.67 1a4iA1 LEU 155 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.73 1a4iA1 ILE 156 H -0.02 0.52 -0.20 -0.55 8.25 8.00 1a4iA1 ILE 156 HA -0.08 0.01 0.41 -0.75 4.18 3.77 1a4iA1 ILE 156 HB -0.03 0.11 0.13 -0.04 1.89 2.06 1a4iA1 ILE 156 HG12 -0.02 -0.02 -0.07 -0.04 1.49 1.34 1a4iA1 ILE 156 HG13 -0.01 -0.01 -0.04 -0.04 1.21 1.10 1a4iA1 ILE 156 HG23 -0.05 0.00 -0.12 -0.04 0.93 0.72 1a4iA1 ILE 156 HD13 -0.00 -0.03 -0.17 -0.04 0.88 0.63 1a4iA1 LYS 157 H -0.04 0.60 -0.14 -0.55 8.42 8.29 1a4iA1 LYS 157 HA -0.06 0.06 0.32 -0.75 4.32 3.88 1a4iA1 LYS 157 HB2 -0.02 0.08 0.13 -0.04 1.87 2.02 1a4iA1 LYS 157 HB3 -0.03 -0.05 0.02 -0.04 1.79 1.69 1a4iA1 LYS 157 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.35 1a4iA1 LYS 157 HG3 -0.02 0.04 0.02 -0.04 1.46 1.45 1a4iA1 LYS 157 HD2 -0.01 -0.01 -0.17 -0.04 1.69 1.46 1a4iA1 LYS 157 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.56 1a4iA1 LYS 157 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1a4iA1 LYS 157 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1a4iA1 GLU 158 H -0.06 0.36 -0.43 -0.55 8.60 7.93 1a4iA1 GLU 158 HA -0.04 0.02 0.35 -0.75 4.29 3.86 1a4iA1 GLU 158 HB2 -0.04 0.19 0.14 -0.04 2.09 2.33 1a4iA1 GLU 158 HB3 -0.02 -0.08 0.03 -0.04 1.99 1.88 1a4iA1 GLU 158 HG2 -0.02 0.11 -0.01 -0.04 2.34 2.39 1a4iA1 GLU 158 HG3 -0.00 -0.14 -0.04 -0.04 2.34 2.12 1a4iA1 THR 159 H -0.21 0.48 -0.45 -0.55 8.28 7.55 1a4iA1 THR 159 HA -0.64 0.04 0.48 -0.75 4.39 3.52 1a4iA1 THR 159 HB -1.43 -0.02 0.08 -0.04 4.32 2.90 1a4iA1 THR 159 HG23 -0.62 0.01 0.03 -0.04 1.22 0.60 1a4iA1 GLY 160 H -0.13 0.49 -0.29 -0.55 8.43 7.95 1a4iA1 GLY 160 HA2 -0.05 0.01 0.29 -0.51 4.01 3.75 1a4iA1 GLY 160 HA3 -0.05 0.05 0.51 -0.51 4.01 4.01 1a4iA1 VAL 161 H -0.17 0.05 -0.42 -0.55 8.24 7.15 1a4iA1 VAL 161 HA -0.03 0.15 0.72 -0.75 4.13 4.21 1a4iA1 VAL 161 HB -0.10 -0.06 0.04 -0.04 2.12 1.96 1a4iA1 VAL 161 HG13 -0.00 0.05 -0.09 -0.04 0.97 0.88 1a4iA1 VAL 161 HG23 -0.05 0.02 -0.08 -0.04 0.95 0.79 1a4iA1 PRO 162 HA -0.02 -0.02 0.45 -0.51 4.44 4.33 1a4iA1 PRO 162 HB2 -0.01 0.09 -0.01 -0.04 2.28 2.30 1a4iA1 PRO 162 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.03 1a4iA1 PRO 162 HG2 -0.00 0.01 0.08 -0.04 2.03 2.07 1a4iA1 PRO 162 HG3 -0.01 0.04 0.08 -0.04 2.03 2.09 1a4iA1 PRO 162 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 1a4iA1 PRO 162 HD3 -0.01 0.30 0.29 -0.04 3.65 4.19 1a4iA1 ILE 163 H -0.02 0.08 0.15 -0.55 8.25 7.91 1a4iA1 ILE 163 HA -0.02 0.11 0.57 -0.75 4.18 4.09 1a4iA1 ILE 163 HB -0.02 0.07 0.11 -0.04 1.89 2.01 1a4iA1 ILE 163 HG12 -0.03 -0.02 -0.06 -0.04 1.49 1.33 1a4iA1 ILE 163 HG13 -0.03 0.07 -0.02 -0.04 1.21 1.20 1a4iA1 ILE 163 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.65 1a4iA1 ILE 163 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 1a4iA1 ALA 164 H -0.02 -0.03 -0.05 -0.55 8.40 7.76 1a4iA1 ALA 164 HA -0.03 0.11 0.05 -0.75 4.34 3.72 1a4iA1 ALA 164 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 1a4iA1 GLY 165 H -0.04 0.69 0.26 -0.55 8.43 8.80 1a4iA1 GLY 165 HA2 -0.03 -0.03 0.39 -0.51 4.01 3.84 1a4iA1 GLY 165 HA3 -0.01 0.03 0.49 -0.51 4.01 4.01 1a4iA1 ARG 166 H -0.02 0.59 -0.32 -0.55 8.46 8.16 1a4iA1 ARG 166 HA 0.02 0.05 0.50 -0.75 4.34 4.15 1a4iA1 ARG 166 HB2 -0.01 0.05 0.01 -0.04 1.90 1.91 1a4iA1 ARG 166 HB3 0.02 -0.08 -0.06 -0.04 1.80 1.64 1a4iA1 ARG 166 HG2 -0.00 0.09 -0.21 -0.04 1.67 1.50 1a4iA1 ARG 166 HG3 -0.00 0.05 -0.03 -0.04 1.67 1.65 1a4iA1 ARG 166 HD2 0.01 0.03 -0.06 -0.04 3.22 3.16 1a4iA1 ARG 166 HD3 0.02 -0.08 -0.01 -0.04 3.22 3.11 1a4iA1 HIS 167 H 0.11 0.15 0.24 -0.55 8.41 8.37 1a4iA1 HIS 167 HA -0.02 0.25 1.02 -0.75 4.63 5.13 1a4iA1 HIS 167 HB2 -0.01 -0.02 0.18 -0.04 3.26 3.37 1a4iA1 HIS 167 HB3 -0.01 0.10 0.31 -0.04 3.20 3.56 1a4iA1 HIS 167 HD2 -0.00 -0.08 -0.56 -0.04 6.97 6.29 1a4iA1 HIS 167 HE1 -0.01 -0.07 -0.08 -0.04 7.75 7.54 1a4iA1 ALA 168 H -0.14 0.74 0.33 -0.55 8.40 8.78 1a4iA1 ALA 168 HA 0.07 0.25 1.09 -0.75 4.34 5.00 1a4iA1 ALA 168 HB3 -0.03 -0.02 -0.11 -0.04 1.41 1.21 1a4iA1 VAL 169 H 0.08 0.70 0.37 -0.55 8.24 8.84 1a4iA1 VAL 169 HA 0.09 0.26 1.01 -0.75 4.13 4.74 1a4iA1 VAL 169 HB 0.08 -0.02 0.17 -0.04 2.12 2.31 1a4iA1 VAL 169 HG13 0.06 -0.05 -0.28 -0.04 0.97 0.66 1a4iA1 VAL 169 HG23 0.13 0.06 -0.23 -0.04 0.95 0.86 1a4iA1 VAL 170 H 0.07 0.73 0.33 -0.55 8.24 8.82 1a4iA1 VAL 170 HA 0.05 0.22 0.97 -0.75 4.13 4.62 1a4iA1 VAL 170 HB 0.09 -0.02 0.17 -0.04 2.12 2.32 1a4iA1 VAL 170 HG13 0.06 0.03 -0.10 -0.04 0.97 0.92 1a4iA1 VAL 170 HG23 0.06 -0.00 -0.23 -0.04 0.95 0.74 1a4iA1 VAL 171 H 0.06 0.71 0.32 -0.55 8.24 8.78 1a4iA1 VAL 171 HA 0.04 0.10 0.87 -0.75 4.13 4.38 1a4iA1 VAL 171 HB 0.07 -0.16 0.21 -0.04 2.12 2.20 1a4iA1 VAL 171 HG13 0.07 -0.02 -0.17 -0.04 0.97 0.81 1a4iA1 VAL 171 HG23 0.08 0.04 -0.14 -0.04 0.95 0.90 1a4iA1 GLY 172 H 0.06 0.76 0.15 -0.55 8.43 8.85 1a4iA1 GLY 172 HA2 0.07 -0.07 0.43 -0.51 4.01 3.92 1a4iA1 GLY 172 HA3 0.05 0.25 0.78 -0.51 4.01 4.57 1a4iA1 ARG 173 H 0.05 0.09 0.17 -0.55 8.46 8.22 1a4iA1 ARG 173 HA 0.04 0.22 0.60 -0.75 4.34 4.44 1a4iA1 ARG 173 HB2 -0.00 0.06 0.14 -0.04 1.90 2.06 1a4iA1 ARG 173 HB3 0.05 0.15 -0.14 -0.04 1.80 1.82 1a4iA1 ARG 173 HG2 0.07 -0.11 -0.01 -0.04 1.67 1.58 1a4iA1 ARG 173 HG3 -0.00 -0.02 -0.06 -0.04 1.67 1.55 1a4iA1 ARG 173 HD2 -0.10 0.06 -0.02 -0.04 3.22 3.12 1a4iA1 ARG 173 HD3 -0.08 0.07 -0.10 -0.04 3.22 3.07 1a4iA1 SER 174 H 0.03 0.06 0.12 -0.55 8.46 8.13 1a4iA1 SER 174 HA 0.01 0.22 0.47 -0.75 4.49 4.43 1a4iA1 SER 174 HB2 0.01 0.06 0.18 -0.04 3.95 4.16 1a4iA1 SER 174 HB3 0.02 0.12 0.19 -0.04 3.93 4.22 1a4iA1 LYS 175 H 0.01 0.16 0.20 -0.55 8.42 8.24 1a4iA1 LYS 175 HA 0.02 0.19 0.49 -0.75 4.32 4.27 1a4iA1 LYS 175 HB2 0.01 -0.08 0.07 -0.04 1.87 1.83 1a4iA1 LYS 175 HB3 0.01 0.13 0.04 -0.04 1.79 1.93 1a4iA1 LYS 175 HG2 0.01 0.09 0.06 -0.04 1.46 1.58 1a4iA1 LYS 175 HG3 0.01 -0.08 0.13 -0.04 1.46 1.47 1a4iA1 LYS 175 HD2 0.01 -0.07 0.03 -0.04 1.69 1.63 1a4iA1 LYS 175 HD3 0.01 0.09 0.02 -0.04 1.68 1.76 1a4iA1 LYS 175 HE2 0.01 0.07 0.02 -0.04 2.99 3.04 1a4iA1 LYS 175 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 1a4iA1 ILE 176 H 0.01 -0.08 -0.18 -0.55 8.25 7.46 1a4iA1 ILE 176 HA 0.01 0.25 0.63 -0.75 4.18 4.31 1a4iA1 ILE 176 HB 0.00 -0.07 -0.00 -0.04 1.89 1.78 1a4iA1 ILE 176 HG12 0.01 -0.16 0.02 -0.04 1.49 1.31 1a4iA1 ILE 176 HG13 0.00 0.02 0.00 -0.04 1.21 1.20 1a4iA1 ILE 176 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.86 1a4iA1 ILE 176 HD13 -0.00 0.05 -0.07 -0.04 0.88 0.81 1a4iA1 VAL 177 H 0.02 -0.13 -0.31 -0.55 8.24 7.27 1a4iA1 VAL 177 HA 0.02 0.34 1.07 -0.75 4.13 4.80 1a4iA1 VAL 177 HB 0.01 -0.11 0.05 -0.04 2.12 2.03 1a4iA1 VAL 177 HG13 0.02 0.01 -0.23 -0.04 0.97 0.73 1a4iA1 VAL 177 HG23 -0.00 -0.00 -0.22 -0.04 0.95 0.68 1a4iA1 GLY 178 H 0.03 -0.12 0.03 -0.55 8.43 7.81 1a4iA1 GLY 178 HA2 0.05 0.08 0.02 -0.51 4.01 3.65 1a4iA1 GLY 178 HA3 0.04 0.00 -0.17 -0.51 4.01 3.38 1a4iA1 ALA 179 H 0.04 0.44 -0.31 -0.55 8.40 8.02 1a4iA1 ALA 179 HA 0.05 0.06 0.48 -0.75 4.34 4.18 1a4iA1 ALA 179 HB3 0.03 0.05 -0.03 -0.04 1.41 1.41 1a4iA1 PRO 180 HA 0.10 0.07 0.35 -0.51 4.44 4.46 1a4iA1 PRO 180 HB2 0.05 0.01 -0.11 -0.04 2.28 2.20 1a4iA1 PRO 180 HB3 0.06 0.08 0.05 -0.04 2.02 2.17 1a4iA1 PRO 180 HG2 0.04 0.11 -0.29 -0.04 2.03 1.85 1a4iA1 PRO 180 HG3 0.03 0.19 -0.20 -0.04 2.03 2.01 1a4iA1 PRO 180 HD2 0.04 -0.03 -0.33 -0.04 3.68 3.32 1a4iA1 PRO 180 HD3 0.04 0.15 -0.00 -0.04 3.65 3.80 1a4iA1 MET 181 H 0.06 0.45 -0.41 -0.55 8.47 8.03 1a4iA1 MET 181 HA 0.04 0.01 0.36 -0.75 4.52 4.18 1a4iA1 MET 181 HB2 0.04 0.01 -0.04 -0.04 2.15 2.11 1a4iA1 MET 181 HB3 0.06 0.11 0.00 -0.04 2.03 2.16 1a4iA1 MET 181 HG2 0.03 -0.07 -0.14 -0.04 2.63 2.41 1a4iA1 MET 181 HG3 0.03 0.03 -0.23 -0.04 2.56 2.34 1a4iA1 MET 181 HE3 0.01 0.01 -0.09 -0.04 2.10 2.00 1a4iA1 HIS 182 H 0.15 0.52 -0.17 -0.55 8.41 8.37 1a4iA1 HIS 182 HA -0.01 0.00 0.35 -0.75 4.63 4.22 1a4iA1 HIS 182 HB2 0.00 -0.05 0.06 -0.04 3.26 3.24 1a4iA1 HIS 182 HB3 0.02 0.20 0.20 -0.04 3.20 3.57 1a4iA1 HIS 182 HD2 -0.04 -0.04 -0.20 -0.04 6.97 6.64 1a4iA1 HIS 182 HE1 -0.06 0.04 -0.07 -0.04 7.75 7.62 1a4iA1 ASP 183 H 0.17 0.33 -0.26 -0.55 8.40 8.09 1a4iA1 ASP 183 HA -0.04 0.04 0.26 -0.75 4.63 4.14 1a4iA1 ASP 183 HB2 0.17 0.08 0.05 -0.04 2.71 2.96 1a4iA1 ASP 183 HB3 0.33 0.14 -0.17 -0.04 2.70 2.96 1a4iA1 LEU 184 H 0.07 0.55 -0.15 -0.55 8.37 8.29 1a4iA1 LEU 184 HA 0.12 0.04 0.34 -0.75 4.35 4.10 1a4iA1 LEU 184 HB2 0.03 0.05 0.06 -0.04 1.64 1.73 1a4iA1 LEU 184 HB3 0.03 -0.03 -0.13 -0.04 1.64 1.47 1a4iA1 LEU 184 HG 0.07 0.06 -0.05 -0.04 1.64 1.68 1a4iA1 LEU 184 HD13 0.03 -0.04 -0.25 -0.04 0.93 0.63 1a4iA1 LEU 184 HD23 0.06 0.00 -0.08 -0.04 0.89 0.84 1a4iA1 LEU 185 H -0.06 0.54 -0.26 -0.55 8.37 8.04 1a4iA1 LEU 185 HA -0.06 0.03 0.40 -0.75 4.35 3.98 1a4iA1 LEU 185 HB2 -0.14 0.11 0.05 -0.04 1.64 1.62 1a4iA1 LEU 185 HB3 -0.11 -0.04 -0.13 -0.04 1.64 1.32 1a4iA1 LEU 185 HG -0.02 0.01 -0.07 -0.04 1.64 1.51 1a4iA1 LEU 185 HD13 -0.01 -0.03 -0.22 -0.04 0.93 0.62 1a4iA1 LEU 185 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.71 1a4iA1 LEU 186 H -0.37 0.61 -0.11 -0.55 8.37 7.95 1a4iA1 LEU 186 HA -0.40 0.19 0.33 -0.75 4.35 3.72 1a4iA1 LEU 186 HB2 -0.79 -0.01 0.07 -0.04 1.64 0.87 1a4iA1 LEU 186 HB3 -0.85 0.08 0.13 -0.04 1.64 0.96 1a4iA1 LEU 186 HG -1.35 0.00 -0.19 -0.04 1.64 0.06 1a4iA1 LEU 186 HD13 -0.41 0.02 0.07 -0.04 0.93 0.56 1a4iA1 LEU 186 HD23 -0.55 -0.02 -0.04 -0.04 0.89 0.24 1a4iA1 TRP 187 H -0.16 0.67 -0.14 -0.55 7.97 7.80 1a4iA1 TRP 187 HA -0.04 0.09 0.58 -0.75 4.62 4.50 1a4iA1 TRP 187 HB2 -0.03 0.06 0.07 -0.04 3.23 3.29 1a4iA1 TRP 187 HB3 -0.03 -0.04 0.14 -0.04 3.23 3.27 1a4iA1 TRP 187 HD1 -0.02 0.07 0.00 -0.04 7.22 7.23 1a4iA1 TRP 187 HE1 0.01 0.04 -0.17 -0.04 10.20 10.04 1a4iA1 TRP 187 HE3 -0.02 0.01 0.05 -0.04 7.59 7.58 1a4iA1 TRP 187 HZ2 0.01 0.02 -0.18 -0.04 7.44 7.25 1a4iA1 TRP 187 HZ3 -0.01 -0.04 -0.02 -0.04 7.13 7.02 1a4iA1 TRP 187 HH2 -0.00 -0.05 -0.07 -0.04 7.19 7.03 1a4iA1 ASN 188 H -0.01 0.33 -0.57 -0.55 8.53 7.73 1a4iA1 ASN 188 HA 0.05 0.11 0.75 -0.75 4.76 4.91 1a4iA1 ASN 188 HB2 -0.01 0.10 0.13 -0.04 2.88 3.05 1a4iA1 ASN 188 HB3 -0.01 -0.15 0.15 -0.04 2.79 2.75 1a4iA1 ASN 188 HD21 0.05 -0.10 -0.07 -0.04 7.03 6.86 1a4iA1 ASN 188 HD22 0.06 0.61 0.02 -0.04 7.74 8.39 1a4iA1 ASN 189 H -0.09 0.46 -0.38 -0.55 8.53 7.98 1a4iA1 ASN 189 HA -0.12 0.16 0.30 -0.75 4.76 4.35 1a4iA1 ASN 189 HB2 -0.02 0.10 -0.09 -0.04 2.88 2.83 1a4iA1 ASN 189 HB3 -0.04 -0.11 0.20 -0.04 2.79 2.80 1a4iA1 ASN 189 HD21 0.05 -0.01 -0.05 -0.04 7.03 6.97 1a4iA1 ASN 189 HD22 0.02 -0.04 -0.08 -0.04 7.74 7.59 1a4iA1 ALA 190 H -0.12 0.43 -0.25 -0.55 8.40 7.91 1a4iA1 ALA 190 HA -0.08 0.13 0.66 -0.75 4.34 4.29 1a4iA1 ALA 190 HB3 -0.10 -0.02 -0.17 -0.04 1.41 1.08 1a4iA1 THR 191 H -0.14 0.72 0.25 -0.55 8.28 8.55 1a4iA1 THR 191 HA -0.19 0.06 0.67 -0.75 4.39 4.17 1a4iA1 THR 191 HB -0.25 0.00 0.13 -0.04 4.32 4.15 1a4iA1 THR 191 HG23 -0.22 -0.02 -0.08 -0.04 1.22 0.86 1a4iA1 VAL 192 H -0.19 0.18 0.14 -0.55 8.24 7.82 1a4iA1 VAL 192 HA -0.18 0.34 0.97 -0.75 4.13 4.51 1a4iA1 VAL 192 HB -0.10 -0.05 -0.02 -0.04 2.12 1.91 1a4iA1 VAL 192 HG13 0.00 -0.02 -0.22 -0.04 0.97 0.69 1a4iA1 VAL 192 HG23 -0.28 0.06 -0.35 -0.04 0.95 0.34 1a4iA1 THR 193 H 0.01 0.75 0.42 -0.55 8.28 8.92 1a4iA1 THR 193 HA 0.05 0.12 0.91 -0.75 4.39 4.72 1a4iA1 THR 193 HB 0.17 -0.00 0.10 -0.04 4.32 4.54 1a4iA1 THR 193 HG23 0.05 -0.02 -0.19 -0.04 1.22 1.01 1a4iA1 THR 194 H 0.04 0.21 0.15 -0.55 8.28 8.13 1a4iA1 THR 194 HA 0.06 0.27 1.10 -0.75 4.39 5.07 1a4iA1 THR 194 HB -0.01 -0.04 0.11 -0.04 4.32 4.34 1a4iA1 THR 194 HG23 0.06 0.00 -0.15 -0.04 1.22 1.09 1a4iA1 CYS 195 H 0.03 0.74 0.42 -0.55 8.50 9.14 1a4iA1 CYS 195 HA -0.22 0.18 0.85 -0.75 4.58 4.63 1a4iA1 CYS 195 HB2 -0.01 -0.06 0.09 -0.04 2.97 2.95 1a4iA1 CYS 195 HB3 -0.10 -0.03 0.09 -0.04 2.97 2.88 1a4iA1 HIS 196 H -0.52 0.25 0.22 -0.55 8.41 7.82 1a4iA1 HIS 196 HA 0.02 0.06 0.54 -0.75 4.63 4.49 1a4iA1 HIS 196 HB2 0.00 -0.11 0.17 -0.04 3.26 3.29 1a4iA1 HIS 196 HB3 0.00 0.15 -0.17 -0.04 3.20 3.14 1a4iA1 HIS 196 HD2 -0.01 0.13 -0.33 -0.04 6.97 6.70 1a4iA1 HIS 196 HE1 -0.01 0.11 -0.16 -0.04 7.75 7.65 1a4iA1 SER 197 H 0.19 0.17 0.15 -0.55 8.46 8.42 1a4iA1 SER 197 HA 0.05 0.13 0.42 -0.75 4.49 4.34 1a4iA1 SER 197 HB2 0.05 0.08 0.13 -0.04 3.95 4.17 1a4iA1 SER 197 HB3 0.06 -0.02 0.14 -0.04 3.93 4.08 1a4iA1 LYS 198 H 0.60 -0.02 -0.37 -0.55 8.42 8.08 1a4iA1 LYS 198 HA 0.06 0.25 0.80 -0.75 4.32 4.68 1a4iA1 LYS 198 HB2 0.29 -0.07 0.03 -0.04 1.87 2.08 1a4iA1 LYS 198 HB3 0.15 0.04 0.10 -0.04 1.79 2.04 1a4iA1 LYS 198 HG2 0.04 0.02 0.01 -0.04 1.46 1.49 1a4iA1 LYS 198 HG3 0.04 0.06 0.02 -0.04 1.46 1.54 1a4iA1 LYS 198 HD2 0.10 -0.21 -0.19 -0.04 1.69 1.35 1a4iA1 LYS 198 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 1a4iA1 LYS 198 HE2 0.03 0.06 -0.06 -0.04 2.99 2.97 1a4iA1 LYS 198 HE3 0.04 0.00 -0.17 -0.04 2.99 2.82 1a4iA1 THR 199 H -0.18 0.33 -0.23 -0.55 8.28 7.65 1a4iA1 THR 199 HA -0.18 0.08 0.50 -0.75 4.39 4.04 1a4iA1 THR 199 HB -0.17 0.06 0.11 -0.04 4.32 4.28 1a4iA1 THR 199 HG23 -0.13 0.01 -0.22 -0.04 1.22 0.84 1a4iA1 ALA 200 H -0.10 0.17 0.20 -0.55 8.40 8.12 1a4iA1 ALA 200 HA -0.21 0.12 0.70 -0.75 4.34 4.20 1a4iA1 ALA 200 HB3 -0.23 0.03 0.05 -0.04 1.41 1.22 1a4iA1 HIS 201 H -0.48 0.17 0.16 -0.55 8.41 7.71 1a4iA1 HIS 201 HA -0.18 0.01 0.32 -0.75 4.63 4.03 1a4iA1 HIS 201 HB2 -0.11 0.21 0.15 -0.04 3.26 3.48 1a4iA1 HIS 201 HB3 -0.15 -0.06 0.19 -0.04 3.20 3.14 1a4iA1 HIS 201 HD2 -0.06 0.06 -0.12 -0.04 6.97 6.80 1a4iA1 HIS 201 HE1 -0.05 0.03 0.01 -0.04 7.75 7.70 1a4iA1 LEU 202 H -0.21 0.16 -0.13 -0.55 8.37 7.64 1a4iA1 LEU 202 HA -0.16 0.11 0.06 -0.75 4.35 3.61 1a4iA1 LEU 202 HB2 -0.11 0.11 -0.04 -0.04 1.64 1.56 1a4iA1 LEU 202 HB3 -0.24 -0.01 0.02 -0.04 1.64 1.37 1a4iA1 LEU 202 HG -0.05 0.00 -0.27 -0.04 1.64 1.29 1a4iA1 LEU 202 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 1a4iA1 LEU 202 HD23 0.20 0.01 -0.10 -0.04 0.89 0.96 1a4iA1 ASP 203 H -0.81 0.06 -0.17 -0.55 8.40 6.93 1a4iA1 ASP 203 HA -1.39 0.05 0.52 -0.75 4.63 3.05 1a4iA1 ASP 203 HB2 -1.15 0.11 -0.03 -0.04 2.71 1.60 1a4iA1 ASP 203 HB3 -2.35 -0.03 0.07 -0.04 2.70 0.35 1a4iA1 GLU 204 H -0.26 0.13 -0.25 -0.55 8.60 7.67 1a4iA1 GLU 204 HA -0.15 0.12 0.42 -0.75 4.29 3.93 1a4iA1 GLU 204 HB2 -0.10 0.10 0.09 -0.04 2.09 2.14 1a4iA1 GLU 204 HB3 -0.11 0.03 0.01 -0.04 1.99 1.88 1a4iA1 GLU 204 HG2 -0.14 0.06 -0.01 -0.04 2.34 2.21 1a4iA1 GLU 204 HG3 -0.17 -0.14 0.01 -0.04 2.34 2.00 1a4iA1 GLU 205 H -0.14 0.27 -0.19 -0.55 8.60 7.99 1a4iA1 GLU 205 HA -0.07 0.11 0.42 -0.75 4.29 4.00 1a4iA1 GLU 205 HB2 -0.07 -0.02 0.08 -0.04 2.09 2.05 1a4iA1 GLU 205 HB3 -0.03 -0.02 -0.04 -0.04 1.99 1.87 1a4iA1 GLU 205 HG2 -0.06 0.15 -0.02 -0.04 2.34 2.37 1a4iA1 GLU 205 HG3 -0.06 -0.09 -0.07 -0.04 2.34 2.07 1a4iA1 VAL 206 H -0.07 0.63 -0.04 -0.55 8.24 8.22 1a4iA1 VAL 206 HA 0.06 -0.03 0.31 -0.75 4.13 3.72 1a4iA1 VAL 206 HB 0.19 0.10 0.09 -0.04 2.12 2.46 1a4iA1 VAL 206 HG13 0.25 0.03 -0.27 -0.04 0.97 0.93 1a4iA1 VAL 206 HG23 0.21 -0.03 -0.04 -0.04 0.95 1.05 1a4iA1 ASN 207 H -0.03 0.30 -0.39 -0.55 8.53 7.86 1a4iA1 ASN 207 HA 0.04 0.11 0.40 -0.75 4.76 4.56 1a4iA1 ASN 207 HB2 0.00 0.06 0.16 -0.04 2.88 3.06 1a4iA1 ASN 207 HB3 -0.05 0.00 0.08 -0.04 2.79 2.78 1a4iA1 ASN 207 HD21 0.03 -0.05 -0.14 -0.04 7.03 6.83 1a4iA1 ASN 207 HD22 0.06 0.27 -0.43 -0.04 7.74 7.60 1a4iA1 LYS 208 H -0.07 0.40 -0.54 -0.55 8.42 7.66 1a4iA1 LYS 208 HA -0.14 0.07 0.57 -0.75 4.32 4.07 1a4iA1 LYS 208 HB2 -0.24 0.14 0.01 -0.04 1.87 1.74 1a4iA1 LYS 208 HB3 -0.65 -0.09 0.06 -0.04 1.79 1.07 1a4iA1 LYS 208 HG2 -0.19 -0.06 0.01 -0.04 1.46 1.18 1a4iA1 LYS 208 HG3 -0.13 0.18 0.05 -0.04 1.46 1.52 1a4iA1 LYS 208 HD2 -0.09 -0.06 0.05 -0.04 1.69 1.55 1a4iA1 LYS 208 HD3 -0.26 -0.03 -0.02 -0.04 1.68 1.33 1a4iA1 LYS 208 HE2 -0.08 -0.01 -0.02 -0.04 2.99 2.83 1a4iA1 LYS 208 HE3 -0.08 0.01 -0.05 -0.04 2.99 2.83 1a4iA1 GLY 209 H -0.01 0.49 -0.22 -0.55 8.43 8.15 1a4iA1 GLY 209 HA2 0.08 0.08 0.32 -0.51 4.01 3.99 1a4iA1 GLY 209 HA3 0.05 -0.05 0.25 -0.51 4.01 3.76 1a4iA1 ASP 210 H 0.07 0.45 0.43 -0.55 8.40 8.80 1a4iA1 ASP 210 HA 0.04 0.09 0.56 -0.75 4.63 4.57 1a4iA1 ASP 210 HB2 0.05 0.01 0.12 -0.04 2.71 2.84 1a4iA1 ASP 210 HB3 0.04 0.00 0.07 -0.04 2.70 2.77 1a4iA1 ILE 211 H 0.06 0.41 0.20 -0.55 8.25 8.37 1a4iA1 ILE 211 HA 0.04 0.19 0.80 -0.75 4.18 4.46 1a4iA1 ILE 211 HB 0.02 -0.07 0.02 -0.04 1.89 1.82 1a4iA1 ILE 211 HG12 0.00 0.03 -0.01 -0.04 1.49 1.46 1a4iA1 ILE 211 HG13 0.02 0.00 -0.38 -0.04 1.21 0.81 1a4iA1 ILE 211 HG23 0.01 -0.03 -0.23 -0.04 0.93 0.64 1a4iA1 ILE 211 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.72 1a4iA1 LEU 212 H 0.04 0.64 0.25 -0.55 8.37 8.75 1a4iA1 LEU 212 HA 0.06 0.28 1.01 -0.75 4.35 4.95 1a4iA1 LEU 212 HB2 0.06 0.15 -0.12 -0.04 1.64 1.69 1a4iA1 LEU 212 HB3 0.05 0.00 0.12 -0.04 1.64 1.77 1a4iA1 LEU 212 HG 0.06 -0.11 -0.30 -0.04 1.64 1.25 1a4iA1 LEU 212 HD13 0.08 0.05 -0.02 -0.04 0.93 1.00 1a4iA1 LEU 212 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 1a4iA1 VAL 213 H 0.05 0.72 0.37 -0.55 8.24 8.83 1a4iA1 VAL 213 HA 0.04 0.26 1.04 -0.75 4.13 4.72 1a4iA1 VAL 213 HB 0.04 -0.02 0.12 -0.04 2.12 2.21 1a4iA1 VAL 213 HG13 0.03 -0.03 -0.17 -0.04 0.97 0.75 1a4iA1 VAL 213 HG23 0.02 0.03 -0.15 -0.04 0.95 0.81 1a4iA1 VAL 214 H 0.03 0.73 0.34 -0.55 8.24 8.79 1a4iA1 VAL 214 HA 0.05 0.23 1.13 -0.75 4.13 4.79 1a4iA1 VAL 214 HB 0.03 -0.15 0.16 -0.04 2.12 2.12 1a4iA1 VAL 214 HG13 0.04 -0.03 -0.07 -0.04 0.97 0.87 1a4iA1 VAL 214 HG23 0.05 0.06 -0.21 -0.04 0.95 0.82 1a4iA1 ALA 215 H 0.04 0.92 0.19 -0.55 8.40 9.00 1a4iA1 ALA 215 HA 0.01 -0.04 0.64 -0.75 4.34 4.20 1a4iA1 ALA 215 HB3 0.02 0.03 -0.00 -0.04 1.41 1.41 1a4iA1 THR 216 H 0.02 -0.03 0.05 -0.55 8.28 7.77 1a4iA1 THR 216 HA 0.03 0.24 1.06 -0.75 4.39 4.97 1a4iA1 THR 216 HB 0.04 0.08 -0.04 -0.04 4.32 4.35 1a4iA1 THR 216 HG23 0.05 0.01 -0.23 -0.04 1.22 1.02 1a4iA1 GLY 217 H 0.00 -0.08 0.06 -0.55 8.43 7.87 1a4iA1 GLY 217 HA2 -0.02 -0.00 0.20 -0.51 4.01 3.69 1a4iA1 GLY 217 HA3 0.00 0.17 0.44 -0.51 4.01 4.11 1a4iA1 GLN 218 H 0.00 -0.03 -0.19 -0.55 8.47 7.71 1a4iA1 GLN 218 HA 0.01 0.28 0.79 -0.75 4.36 4.69 1a4iA1 GLN 218 HB2 0.02 -0.11 0.03 -0.04 2.15 2.05 1a4iA1 GLN 218 HB3 0.02 0.11 -0.02 -0.04 2.02 2.09 1a4iA1 GLN 218 HG2 0.03 -0.08 -0.26 -0.04 2.40 2.04 1a4iA1 GLN 218 HG3 0.04 0.02 -0.08 -0.04 2.39 2.33 1a4iA1 GLN 218 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 1a4iA1 GLN 218 HE22 0.02 0.18 -0.14 -0.04 7.69 7.71 1a4iA1 PRO 219 HA -0.03 0.06 0.17 -0.51 4.44 4.13 1a4iA1 PRO 219 HB2 -0.01 0.08 -0.08 -0.04 2.28 2.23 1a4iA1 PRO 219 HB3 -0.02 0.02 -0.04 -0.04 2.02 1.94 1a4iA1 PRO 219 HG2 -0.00 0.05 0.06 -0.04 2.03 2.10 1a4iA1 PRO 219 HG3 -0.00 0.05 0.02 -0.04 2.03 2.06 1a4iA1 PRO 219 HD2 0.00 0.11 0.17 -0.04 3.68 3.93 1a4iA1 PRO 219 HD3 -0.01 0.15 0.04 -0.04 3.65 3.79 1a4iA1 GLU 220 H -0.03 0.58 0.19 -0.55 8.60 8.79 1a4iA1 GLU 220 HA -0.05 -0.18 -0.48 -0.75 4.29 2.82 1a4iA1 GLU 220 HB2 -0.04 0.17 -0.21 -0.04 2.09 1.96 1a4iA1 GLU 220 HB3 -0.06 -0.11 -0.03 -0.04 1.99 1.75 1a4iA1 GLU 220 HG2 -0.02 0.00 -0.12 -0.04 2.34 2.16 1a4iA1 GLU 220 HG3 -0.02 0.01 -0.20 -0.04 2.34 2.08 1a4iA1 MET 221 H -0.04 0.27 -0.36 -0.55 8.47 7.79 1a4iA1 MET 221 HA -0.08 0.09 0.10 -0.75 4.52 3.88 1a4iA1 MET 221 HB2 0.02 0.01 -0.09 -0.04 2.15 2.05 1a4iA1 MET 221 HB3 0.00 0.06 -0.01 -0.04 2.03 2.04 1a4iA1 MET 221 HG2 0.11 -0.00 -0.38 -0.04 2.63 2.32 1a4iA1 MET 221 HG3 0.12 -0.00 -0.07 -0.04 2.56 2.56 1a4iA1 MET 221 HE3 0.15 -0.01 -0.13 -0.04 2.10 2.07 1a4iA1 VAL 222 H -0.11 0.52 0.01 -0.55 8.24 8.10 1a4iA1 VAL 222 HA -0.62 0.08 0.62 -0.75 4.13 3.45 1a4iA1 VAL 222 HB -0.06 -0.09 0.11 -0.04 2.12 2.04 1a4iA1 VAL 222 HG13 0.07 0.02 -0.19 -0.04 0.97 0.84 1a4iA1 VAL 222 HG23 0.14 -0.01 -0.07 -0.04 0.95 0.97 1a4iA1 LYS 223 H -2.21 0.18 0.18 -0.55 8.42 6.02 1a4iA1 LYS 223 HA -0.47 0.07 0.59 -0.75 4.32 3.76 1a4iA1 LYS 223 HB2 -1.90 -0.01 0.12 -0.04 1.87 0.03 1a4iA1 LYS 223 HB3 -0.51 -0.05 0.07 -0.04 1.79 1.26 1a4iA1 LYS 223 HG2 -0.90 0.20 0.06 -0.04 1.46 0.78 1a4iA1 LYS 223 HG3 -0.33 0.00 0.04 -0.04 1.46 1.13 1a4iA1 LYS 223 HD2 -0.24 -0.07 0.03 -0.04 1.69 1.36 1a4iA1 LYS 223 HD3 -0.36 -0.00 -0.17 -0.04 1.68 1.10 1a4iA1 LYS 223 HE2 -0.18 0.07 -0.03 -0.04 2.99 2.80 1a4iA1 LYS 223 HE3 -0.11 -0.05 -0.01 -0.04 2.99 2.77 1a4iA1 GLY 224 H -0.22 0.14 0.16 -0.55 8.43 7.97 1a4iA1 GLY 224 HA2 -0.11 0.08 0.25 -0.51 4.01 3.72 1a4iA1 GLY 224 HA3 -0.11 -0.01 0.04 -0.51 4.01 3.42 1a4iA1 GLU 225 H -0.13 -0.04 -0.30 -0.55 8.60 7.59 1a4iA1 GLU 225 HA 0.03 0.14 0.23 -0.75 4.29 3.95 1a4iA1 GLU 225 HB2 0.01 -0.16 -0.03 -0.04 2.09 1.87 1a4iA1 GLU 225 HB3 0.24 0.07 -0.24 -0.04 1.99 2.02 1a4iA1 GLU 225 HG2 0.08 0.04 -0.03 -0.04 2.34 2.40 1a4iA1 GLU 225 HG3 0.02 0.04 -0.00 -0.04 2.34 2.36 1a4iA1 TRP 226 H 0.01 0.20 -0.45 -0.55 7.97 7.19 1a4iA1 TRP 226 HA -0.01 0.10 0.57 -0.75 4.62 4.53 1a4iA1 TRP 226 HB2 -0.00 0.07 -0.11 -0.04 3.23 3.14 1a4iA1 TRP 226 HB3 -0.00 0.05 0.06 -0.04 3.23 3.29 1a4iA1 TRP 226 HD1 -0.00 0.04 -0.24 -0.04 7.22 6.99 1a4iA1 TRP 226 HE1 0.00 0.02 -0.01 -0.04 10.20 10.17 1a4iA1 TRP 226 HE3 0.00 0.08 -0.05 -0.04 7.59 7.58 1a4iA1 TRP 226 HZ2 0.00 0.03 0.04 -0.04 7.44 7.47 1a4iA1 TRP 226 HZ3 -0.00 -0.03 -0.11 -0.04 7.13 6.95 1a4iA1 TRP 226 HH2 0.00 0.03 0.00 -0.04 7.19 7.18 1a4iA1 ILE 227 H 0.10 0.23 -0.39 -0.55 8.25 7.64 1a4iA1 ILE 227 HA 0.10 0.00 0.37 -0.75 4.18 3.89 1a4iA1 ILE 227 HB 0.01 0.13 0.00 -0.04 1.89 2.00 1a4iA1 ILE 227 HG12 -0.01 0.00 0.02 -0.04 1.49 1.47 1a4iA1 ILE 227 HG13 -0.02 -0.11 -0.02 -0.04 1.21 1.02 1a4iA1 ILE 227 HG23 0.02 0.05 -0.24 -0.04 0.93 0.72 1a4iA1 ILE 227 HD13 0.05 -0.04 -0.19 -0.04 0.88 0.66 1a4iA1 LYS 228 H 0.05 0.14 0.08 -0.55 8.42 8.13 1a4iA1 LYS 228 HA 0.02 0.09 0.40 -0.75 4.32 4.08 1a4iA1 LYS 228 HB2 0.01 0.18 -0.02 -0.04 1.87 2.00 1a4iA1 LYS 228 HB3 0.03 0.04 -0.01 -0.04 1.79 1.81 1a4iA1 LYS 228 HG2 0.01 0.10 -0.28 -0.04 1.46 1.25 1a4iA1 LYS 228 HG3 0.00 -0.04 0.00 -0.04 1.46 1.38 1a4iA1 LYS 228 HD2 -0.02 0.06 -0.34 -0.04 1.69 1.35 1a4iA1 LYS 228 HD3 0.01 -0.07 -0.39 -0.04 1.68 1.19 1a4iA1 LYS 228 HE2 0.00 0.01 -0.05 -0.04 2.99 2.92 1a4iA1 LYS 228 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1a4iA1 PRO 229 HA 0.00 0.19 0.55 -0.51 4.44 4.67 1a4iA1 PRO 229 HB2 0.00 -0.04 0.12 -0.04 2.28 2.33 1a4iA1 PRO 229 HB3 -0.00 0.04 0.14 -0.04 2.02 2.16 1a4iA1 PRO 229 HG2 0.00 -0.05 0.11 -0.04 2.03 2.05 1a4iA1 PRO 229 HG3 0.01 0.06 0.12 -0.04 2.03 2.18 1a4iA1 PRO 229 HD2 0.01 0.05 0.20 -0.04 3.68 3.89 1a4iA1 PRO 229 HD3 0.02 0.21 0.25 -0.04 3.65 4.08 1a4iA1 GLY 230 H -0.00 0.70 0.34 -0.55 8.43 8.92 1a4iA1 GLY 230 HA2 0.01 -0.01 0.29 -0.51 4.01 3.79 1a4iA1 GLY 230 HA3 0.02 0.08 0.56 -0.51 4.01 4.16 1a4iA1 ALA 231 H 0.03 0.47 -0.07 -0.55 8.40 8.29 1a4iA1 ALA 231 HA 0.06 0.20 0.39 -0.75 4.34 4.23 1a4iA1 ALA 231 HB3 0.04 -0.02 -0.03 -0.04 1.41 1.37 1a4iA1 ILE 232 H 0.07 0.65 0.34 -0.55 8.25 8.75 1a4iA1 ILE 232 HA 0.17 0.15 0.98 -0.75 4.18 4.72 1a4iA1 ILE 232 HB 0.03 -0.02 0.32 -0.04 1.89 2.19 1a4iA1 ILE 232 HG12 0.08 -0.02 0.05 -0.04 1.49 1.56 1a4iA1 ILE 232 HG13 0.11 0.11 0.04 -0.04 1.21 1.42 1a4iA1 ILE 232 HG23 0.01 -0.03 -0.15 -0.04 0.93 0.72 1a4iA1 ILE 232 HD13 -0.08 0.00 0.02 -0.04 0.88 0.78 1a4iA1 VAL 233 H 0.09 0.67 0.29 -0.55 8.24 8.75 1a4iA1 VAL 233 HA 0.05 0.22 0.98 -0.75 4.13 4.62 1a4iA1 VAL 233 HB 0.04 0.02 0.18 -0.04 2.12 2.32 1a4iA1 VAL 233 HG13 0.03 -0.06 -0.18 -0.04 0.97 0.72 1a4iA1 VAL 233 HG23 0.03 0.03 -0.24 -0.04 0.95 0.73 1a4iA1 ILE 234 H 0.04 0.88 0.37 -0.55 8.25 8.99 1a4iA1 ILE 234 HA 0.04 0.06 0.92 -0.75 4.18 4.45 1a4iA1 ILE 234 HB 0.03 -0.00 0.27 -0.04 1.89 2.15 1a4iA1 ILE 234 HG12 0.03 0.10 -0.23 -0.04 1.49 1.35 1a4iA1 ILE 234 HG13 0.01 0.05 -0.10 -0.04 1.21 1.13 1a4iA1 ILE 234 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.77 1a4iA1 ILE 234 HD13 0.03 0.04 -0.27 -0.04 0.88 0.64 1a4iA1 ASP 235 H 0.04 0.26 0.15 -0.55 8.40 8.30 1a4iA1 ASP 235 HA 0.02 0.10 1.03 -0.75 4.63 5.03 1a4iA1 ASP 235 HB2 0.05 0.11 -0.02 -0.04 2.71 2.80 1a4iA1 ASP 235 HB3 0.04 0.18 0.18 -0.04 2.70 3.06 1a4iA1 CYS 236 H 0.01 0.70 0.37 -0.55 8.50 9.03 1a4iA1 CYS 236 HA -0.01 0.13 0.63 -0.75 4.58 4.57 1a4iA1 CYS 236 HB2 0.00 -0.04 0.14 -0.04 2.97 3.03 1a4iA1 CYS 236 HB3 -0.01 -0.02 0.09 -0.04 2.97 2.99 1a4iA1 GLY 237 H -0.01 -0.08 -0.08 -0.55 8.43 7.72 1a4iA1 GLY 237 HA2 -0.03 0.01 0.25 -0.51 4.01 3.73 1a4iA1 GLY 237 HA3 -0.03 -0.13 0.24 -0.51 4.01 3.58 1a4iA1 ILE 238 H -0.07 0.17 -0.01 -0.55 8.25 7.79 1a4iA1 ILE 238 HA -0.13 0.19 0.69 -0.75 4.18 4.17 1a4iA1 ILE 238 HB -0.08 -0.04 0.21 -0.04 1.89 1.94 1a4iA1 ILE 238 HG12 -0.06 0.08 -0.16 -0.04 1.49 1.30 1a4iA1 ILE 238 HG13 -0.05 -0.02 0.01 -0.04 1.21 1.11 1a4iA1 ILE 238 HG23 -0.17 0.00 -0.03 -0.04 0.93 0.70 1a4iA1 ILE 238 HD13 -0.04 0.05 0.03 -0.04 0.88 0.88 1a4iA1 ASN 239 H -0.18 0.73 0.17 -0.55 8.53 8.70 1a4iA1 ASN 239 HA -0.26 0.14 0.83 -0.75 4.76 4.72 1a4iA1 ASN 239 HB2 -0.08 0.09 -0.02 -0.04 2.88 2.82 1a4iA1 ASN 239 HB3 -0.06 0.03 -0.09 -0.04 2.79 2.63 1a4iA1 ASN 239 HD21 -0.04 -0.26 -0.59 -0.04 7.03 6.10 1a4iA1 ASN 239 HD22 -0.05 0.26 -0.62 -0.04 7.74 7.29 1a4iA1 TYR 240 H -0.12 0.10 0.05 -0.55 8.29 7.77 1a4iA1 TYR 240 HA 0.00 0.44 0.68 -0.75 4.56 4.93 1a4iA1 TYR 240 HB2 0.01 -0.03 0.12 -0.04 3.06 3.11 1a4iA1 TYR 240 HB3 0.00 0.10 0.10 -0.04 2.98 3.14 1a4iA1 TYR 240 HD2 0.01 0.08 -0.07 -0.04 7.15 7.13 1a4iA1 TYR 240 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 1a4iA1 LYS 251 HA 0.04 0.00 0.23 -0.75 4.32 3.83 1a4iA1 LYS 251 HB2 0.02 -0.04 0.09 -0.04 1.87 1.90 1a4iA1 LYS 251 HB3 0.02 -0.01 -0.23 -0.04 1.79 1.53 1a4iA1 LYS 251 HG2 0.02 -0.03 0.11 -0.04 1.46 1.52 1a4iA1 LYS 251 HG3 0.02 0.00 0.14 -0.04 1.46 1.59 1a4iA1 LYS 251 HD2 0.01 -0.02 0.05 -0.04 1.69 1.68 1a4iA1 LYS 251 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.63 1a4iA1 LYS 251 HE2 -0.01 0.08 0.05 -0.04 2.99 3.07 1a4iA1 LYS 251 HE3 -0.00 -0.02 0.05 -0.04 2.99 2.98 1a4iA1 VAL 252 H 0.04 0.07 0.06 -0.55 8.24 7.87 1a4iA1 VAL 252 HA 0.02 0.30 0.76 -0.75 4.13 4.47 1a4iA1 VAL 252 HB 0.03 -0.01 0.08 -0.04 2.12 2.17 1a4iA1 VAL 252 HG13 -0.09 -0.04 -0.13 -0.04 0.97 0.67 1a4iA1 VAL 252 HG23 0.25 -0.01 -0.07 -0.04 0.95 1.08 1a4iA1 VAL 253 H -0.08 0.64 0.33 -0.55 8.24 8.57 1a4iA1 VAL 253 HA -0.05 0.21 0.76 -0.75 4.13 4.30 1a4iA1 VAL 253 HB -0.02 -0.12 0.14 -0.04 2.12 2.08 1a4iA1 VAL 253 HG13 -0.01 0.03 -0.24 -0.04 0.97 0.71 1a4iA1 VAL 253 HG23 -0.03 0.05 -0.12 -0.04 0.95 0.81 1a4iA1 GLY 254 H -0.03 0.17 0.15 -0.55 8.43 8.18 1a4iA1 GLY 254 HA2 -0.04 0.25 0.56 -0.51 4.01 4.27 1a4iA1 GLY 254 HA3 -0.02 0.05 0.40 -0.51 4.01 3.93 1a4iA1 ASP 255 H -0.01 0.09 0.16 -0.55 8.40 8.09 1a4iA1 ASP 255 HA -0.02 0.30 0.73 -0.75 4.63 4.89 1a4iA1 ASP 255 HB2 0.01 0.06 0.06 -0.04 2.71 2.79 1a4iA1 ASP 255 HB3 0.01 0.07 0.14 -0.04 2.70 2.88 1a4iA1 VAL 256 H 0.00 0.04 -0.15 -0.55 8.24 7.58 1a4iA1 VAL 256 HA -0.07 0.27 0.76 -0.75 4.13 4.34 1a4iA1 VAL 256 HB 0.04 -0.04 -0.03 -0.04 2.12 2.05 1a4iA1 VAL 256 HG13 -0.02 0.05 -0.35 -0.04 0.97 0.61 1a4iA1 VAL 256 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.72 1a4iA1 ALA 257 H -0.13 0.82 0.09 -0.55 8.40 8.64 1a4iA1 ALA 257 HA -0.03 0.06 0.46 -0.75 4.34 4.07 1a4iA1 ALA 257 HB3 -0.12 0.03 0.16 -0.04 1.41 1.44 1a4iA1 TYR 258 H 0.12 0.25 0.27 -0.55 8.29 8.39 1a4iA1 TYR 258 HA -0.04 0.05 0.12 -0.75 4.56 3.94 1a4iA1 TYR 258 HB2 -0.03 0.01 0.15 -0.04 3.06 3.15 1a4iA1 TYR 258 HB3 -0.03 -0.01 0.17 -0.04 2.98 3.07 1a4iA1 TYR 258 HD2 -0.01 -0.00 -0.13 -0.04 7.15 6.96 1a4iA1 TYR 258 HE2 -0.00 0.05 -0.26 -0.04 6.85 6.60 1a4iA1 ASP 259 H 0.10 0.09 -0.03 -0.55 8.40 8.02 1a4iA1 ASP 259 HA -0.02 0.15 0.43 -0.75 4.63 4.43 1a4iA1 ASP 259 HB2 0.03 -0.07 0.09 -0.04 2.71 2.72 1a4iA1 ASP 259 HB3 0.00 0.07 -0.05 -0.04 2.70 2.68 1a4iA1 GLU 260 H -0.06 0.05 -0.25 -0.55 8.60 7.79 1a4iA1 GLU 260 HA -0.07 0.19 0.60 -0.75 4.29 4.27 1a4iA1 GLU 260 HB2 -0.10 -0.07 0.17 -0.04 2.09 2.04 1a4iA1 GLU 260 HB3 -0.08 0.03 0.05 -0.04 1.99 1.96 1a4iA1 GLU 260 HG2 -0.05 0.10 0.01 -0.04 2.34 2.35 1a4iA1 GLU 260 HG3 -0.06 -0.07 0.03 -0.04 2.34 2.20 1a4iA1 ALA 261 H -0.12 0.46 0.03 -0.55 8.40 8.22 1a4iA1 ALA 261 HA -0.09 0.11 0.41 -0.75 4.34 4.03 1a4iA1 ALA 261 HB3 -0.11 -0.00 -0.03 -0.04 1.41 1.23 1a4iA1 LYS 262 H -0.31 0.54 -0.23 -0.55 8.42 7.87 1a4iA1 LYS 262 HA -0.23 0.04 0.28 -0.75 4.32 3.65 1a4iA1 LYS 262 HB2 -0.26 0.00 0.06 -0.04 1.87 1.63 1a4iA1 LYS 262 HB3 -0.77 -0.04 0.03 -0.04 1.79 0.97 1a4iA1 LYS 262 HG2 -0.22 0.14 -0.04 -0.04 1.46 1.31 1a4iA1 LYS 262 HG3 -0.14 0.02 -0.21 -0.04 1.46 1.08 1a4iA1 LYS 262 HD2 -0.17 -0.02 -0.05 -0.04 1.69 1.41 1a4iA1 LYS 262 HD3 -0.28 -0.11 -0.10 -0.04 1.68 1.15 1a4iA1 LYS 262 HE2 -0.03 0.05 0.09 -0.04 2.99 3.05 1a4iA1 LYS 262 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.92 1a4iA1 GLU 263 H -0.11 0.27 -0.51 -0.55 8.60 7.70 1a4iA1 GLU 263 HA -0.07 0.18 0.63 -0.75 4.29 4.27 1a4iA1 GLU 263 HB2 -0.05 0.05 0.02 -0.04 2.09 2.07 1a4iA1 GLU 263 HB3 -0.05 -0.02 0.09 -0.04 1.99 1.97 1a4iA1 GLU 263 HG2 -0.08 0.01 0.01 -0.04 2.34 2.23 1a4iA1 GLU 263 HG3 -0.05 -0.09 0.06 -0.04 2.34 2.22 1a4iA1 ARG 264 H -0.07 0.29 -0.22 -0.55 8.46 7.91 1a4iA1 ARG 264 HA -0.03 0.21 1.04 -0.75 4.34 4.80 1a4iA1 ARG 264 HB2 -0.03 -0.06 0.06 -0.04 1.90 1.83 1a4iA1 ARG 264 HB3 -0.01 0.04 -0.12 -0.04 1.80 1.67 1a4iA1 ARG 264 HG2 -0.02 0.03 -0.10 -0.04 1.67 1.54 1a4iA1 ARG 264 HG3 -0.03 -0.08 -0.23 -0.04 1.67 1.29 1a4iA1 ARG 264 HD2 -0.00 -0.09 -0.23 -0.04 3.22 2.86 1a4iA1 ARG 264 HD3 0.02 0.28 -0.03 -0.04 3.22 3.44 1a4iA1 ALA 265 H -0.06 0.51 0.18 -0.55 8.40 8.48 1a4iA1 ALA 265 HA -0.00 0.00 0.43 -0.75 4.34 4.02 1a4iA1 ALA 265 HB3 -0.02 -0.01 -0.03 -0.04 1.41 1.32 1a4iA1 SER 266 H 0.03 0.51 0.00 -0.55 8.46 8.46 1a4iA1 SER 266 HA -0.16 0.17 0.82 -0.75 4.49 4.57 1a4iA1 SER 266 HB2 -0.26 -0.07 -0.00 -0.04 3.95 3.58 1a4iA1 SER 266 HB3 -0.02 -0.02 0.10 -0.04 3.93 3.95 1a4iA1 PHE 267 H 0.14 0.42 0.28 -0.55 8.34 8.63 1a4iA1 PHE 267 HA 0.00 0.35 0.72 -0.75 4.62 4.93 1a4iA1 PHE 267 HB2 0.01 -0.09 0.10 -0.04 3.15 3.12 1a4iA1 PHE 267 HB3 0.01 -0.04 -0.04 -0.04 3.06 2.95 1a4iA1 PHE 267 HD2 0.01 -0.03 -0.11 -0.04 7.28 7.11 1a4iA1 PHE 267 HE2 0.01 -0.00 -0.00 -0.04 7.38 7.34 1a4iA1 PHE 267 HZ 0.00 0.02 0.05 -0.04 7.32 7.36 1a4iA1 ILE 268 H 0.14 0.62 0.28 -0.55 8.25 8.74 1a4iA1 ILE 268 HA 0.10 0.28 0.98 -0.75 4.18 4.78 1a4iA1 ILE 268 HB -0.02 0.05 -0.43 -0.04 1.89 1.45 1a4iA1 ILE 268 HG12 0.22 0.07 -0.20 -0.04 1.49 1.54 1a4iA1 ILE 268 HG13 0.07 -0.00 0.08 -0.04 1.21 1.32 1a4iA1 ILE 268 HG23 -0.02 0.01 -0.26 -0.04 0.93 0.62 1a4iA1 ILE 268 HD13 -0.18 -0.02 -0.19 -0.04 0.88 0.45 1a4iA1 THR 269 H 0.10 0.36 0.33 -0.55 8.28 8.53 1a4iA1 THR 269 HA 0.09 0.27 1.00 -0.75 4.39 5.00 1a4iA1 THR 269 HB 0.04 -0.05 0.17 -0.04 4.32 4.44 1a4iA1 THR 269 HG23 0.05 0.06 0.10 -0.04 1.22 1.38 1a4iA1 PRO 270 HA -0.26 0.07 0.59 -0.51 4.44 4.33 1a4iA1 PRO 270 HB2 -0.17 0.12 -0.06 -0.04 2.28 2.13 1a4iA1 PRO 270 HB3 -0.10 0.05 0.02 -0.04 2.02 1.94 1a4iA1 PRO 270 HG2 -0.02 -0.02 -0.31 -0.04 2.03 1.63 1a4iA1 PRO 270 HG3 -0.00 0.03 -0.02 -0.04 2.03 2.00 1a4iA1 PRO 270 HD2 0.04 0.07 0.34 -0.04 3.68 4.08 1a4iA1 PRO 270 HD3 0.08 0.21 0.20 -0.04 3.65 4.09 1a4iA1 VAL 271 H -0.25 0.28 0.13 -0.55 8.24 7.85 1a4iA1 VAL 271 HA -0.06 -0.10 0.72 -0.75 4.13 3.94 1a4iA1 VAL 271 HB -0.08 -0.09 0.09 -0.04 2.12 2.00 1a4iA1 VAL 271 HG13 -0.05 0.02 -0.27 -0.04 0.97 0.63 1a4iA1 VAL 271 HG23 -0.02 -0.03 -0.12 -0.04 0.95 0.73 1a4iA1 PRO 272 HA -0.03 0.01 0.35 -0.51 4.44 4.27 1a4iA1 PRO 272 HB2 -0.00 -0.02 0.05 -0.04 2.28 2.26 1a4iA1 PRO 272 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1a4iA1 PRO 272 HG2 -0.01 0.06 -0.04 -0.04 2.03 2.00 1a4iA1 PRO 272 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 1a4iA1 PRO 272 HD2 -0.05 0.13 0.28 -0.04 3.68 4.00 1a4iA1 PRO 272 HD3 -0.03 0.17 0.18 -0.04 3.65 3.92 1a4iA1 GLY 273 H -0.01 0.06 0.11 -0.55 8.43 8.04 1a4iA1 GLY 273 HA2 -0.00 0.01 0.33 -0.51 4.01 3.84 1a4iA1 GLY 273 HA3 -0.01 0.21 0.56 -0.51 4.01 4.25 1a4iA1 GLY 274 H -0.01 -0.09 -0.11 -0.55 8.43 7.67 1a4iA1 GLY 274 HA2 0.01 0.15 1.00 -0.51 4.01 4.66 1a4iA1 GLY 274 HA3 0.01 0.21 0.46 -0.51 4.01 4.18 1a4iA1 VAL 275 H -0.00 0.28 0.17 -0.55 8.24 8.15 1a4iA1 VAL 275 HA -0.00 0.14 0.38 -0.75 4.13 3.90 1a4iA1 VAL 275 HB -0.01 0.04 0.12 -0.04 2.12 2.23 1a4iA1 VAL 275 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.80 1a4iA1 VAL 275 HG23 0.01 0.00 -0.11 -0.04 0.95 0.81 1a4iA1 GLY 276 H -0.02 -0.01 -0.14 -0.55 8.43 7.71 1a4iA1 GLY 276 HA2 -0.05 0.08 0.33 -0.51 4.01 3.85 1a4iA1 GLY 276 HA3 -0.03 0.01 0.30 -0.51 4.01 3.78 1a4iA1 PRO 277 HA -0.00 0.07 0.39 -0.51 4.44 4.39 1a4iA1 PRO 277 HB2 0.00 0.22 -0.18 -0.04 2.28 2.28 1a4iA1 PRO 277 HB3 0.00 0.06 0.02 -0.04 2.02 2.05 1a4iA1 PRO 277 HG2 0.00 0.07 -0.45 -0.04 2.03 1.61 1a4iA1 PRO 277 HG3 0.00 0.02 -0.06 -0.04 2.03 1.95 1a4iA1 PRO 277 HD2 -0.01 0.15 -0.45 -0.04 3.68 3.33 1a4iA1 PRO 277 HD3 -0.00 -0.04 0.04 -0.04 3.65 3.60 1a4iA1 MET 278 H -0.01 0.25 -0.39 -0.55 8.47 7.78 1a4iA1 MET 278 HA 0.00 0.05 0.46 -0.75 4.52 4.28 1a4iA1 MET 278 HB2 -0.00 0.08 0.09 -0.04 2.15 2.28 1a4iA1 MET 278 HB3 0.00 -0.00 0.04 -0.04 2.03 2.02 1a4iA1 MET 278 HG2 0.00 0.04 0.06 -0.04 2.63 2.70 1a4iA1 MET 278 HG3 0.01 0.01 -0.05 -0.04 2.56 2.49 1a4iA1 MET 278 HE3 0.00 0.05 -0.06 -0.04 2.10 2.05 1a4iA1 THR 279 H -0.02 0.46 -0.13 -0.55 8.28 8.05 1a4iA1 THR 279 HA -0.02 0.15 0.38 -0.75 4.39 4.14 1a4iA1 THR 279 HB -0.05 0.16 0.12 -0.04 4.32 4.50 1a4iA1 THR 279 HG23 -0.05 -0.05 -0.20 -0.04 1.22 0.88 1a4iA1 VAL 280 H -0.02 0.31 -0.21 -0.55 8.24 7.77 1a4iA1 VAL 280 HA -0.02 0.02 0.47 -0.75 4.13 3.85 1a4iA1 VAL 280 HB -0.01 0.11 0.10 -0.04 2.12 2.29 1a4iA1 VAL 280 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.81 1a4iA1 VAL 280 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.87 1a4iA1 ALA 281 H -0.00 0.51 -0.10 -0.55 8.40 8.25 1a4iA1 ALA 281 HA 0.01 0.03 0.41 -0.75 4.34 4.03 1a4iA1 ALA 281 HB3 0.01 0.02 0.13 -0.04 1.41 1.52 1a4iA1 MET 282 H 0.00 0.56 -0.22 -0.55 8.47 8.26 1a4iA1 MET 282 HA 0.02 0.04 0.41 -0.75 4.52 4.23 1a4iA1 MET 282 HB2 0.00 0.08 0.18 -0.04 2.15 2.38 1a4iA1 MET 282 HB3 0.02 -0.02 0.03 -0.04 2.03 2.02 1a4iA1 MET 282 HG2 0.01 0.17 0.05 -0.04 2.63 2.82 1a4iA1 MET 282 HG3 0.01 -0.08 -0.19 -0.04 2.56 2.26 1a4iA1 MET 282 HE3 0.01 0.00 -0.15 -0.04 2.10 1.93 1a4iA1 LEU 283 H -0.01 0.43 -0.14 -0.55 8.37 8.10 1a4iA1 LEU 283 HA -0.02 0.09 0.47 -0.75 4.35 4.13 1a4iA1 LEU 283 HB2 -0.03 -0.07 0.08 -0.04 1.64 1.58 1a4iA1 LEU 283 HB3 -0.02 0.13 0.15 -0.04 1.64 1.86 1a4iA1 LEU 283 HG -0.02 0.05 -0.40 -0.04 1.64 1.23 1a4iA1 LEU 283 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.70 1a4iA1 LEU 283 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 1a4iA1 MET 284 H 0.00 0.52 -0.19 -0.55 8.47 8.25 1a4iA1 MET 284 HA 0.01 0.02 0.46 -0.75 4.52 4.26 1a4iA1 MET 284 HB2 0.01 0.12 0.10 -0.04 2.15 2.35 1a4iA1 MET 284 HB3 0.01 -0.00 0.01 -0.04 2.03 2.01 1a4iA1 MET 284 HG2 0.00 0.20 0.01 -0.04 2.63 2.80 1a4iA1 MET 284 HG3 0.01 -0.01 -0.13 -0.04 2.56 2.39 1a4iA1 MET 284 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.99 1a4iA1 GLN 285 H 0.02 0.52 -0.15 -0.55 8.47 8.31 1a4iA1 GLN 285 HA 0.04 0.01 0.35 -0.75 4.36 4.01 1a4iA1 GLN 285 HB2 0.03 0.02 0.07 -0.04 2.15 2.23 1a4iA1 GLN 285 HB3 0.04 0.11 0.14 -0.04 2.02 2.27 1a4iA1 GLN 285 HG2 0.05 0.00 -0.19 -0.04 2.40 2.23 1a4iA1 GLN 285 HG3 0.04 -0.02 0.01 -0.04 2.39 2.37 1a4iA1 GLN 285 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 1a4iA1 GLN 285 HE22 0.04 0.02 -0.07 -0.04 7.69 7.64 1a4iA1 SER 286 H 0.05 0.57 -0.12 -0.55 8.46 8.41 1a4iA1 SER 286 HA 0.21 0.02 0.46 -0.75 4.49 4.42 1a4iA1 SER 286 HB2 -0.03 0.08 0.16 -0.04 3.95 4.12 1a4iA1 SER 286 HB3 -0.06 -0.08 0.03 -0.04 3.93 3.79 1a4iA1 THR 287 H 0.02 0.46 -0.29 -0.55 8.28 7.92 1a4iA1 THR 287 HA 0.01 0.01 0.40 -0.75 4.39 4.06 1a4iA1 THR 287 HB 0.02 0.14 0.13 -0.04 4.32 4.57 1a4iA1 THR 287 HG23 0.04 -0.02 -0.19 -0.04 1.22 1.01 1a4iA1 VAL 288 H 0.06 0.65 -0.08 -0.55 8.24 8.31 1a4iA1 VAL 288 HA 0.07 0.02 0.40 -0.75 4.13 3.86 1a4iA1 VAL 288 HB 0.05 0.10 0.15 -0.04 2.12 2.38 1a4iA1 VAL 288 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.90 1a4iA1 VAL 288 HG23 0.04 0.04 -0.00 -0.04 0.95 0.99 1a4iA1 GLU 289 H 0.11 0.56 -0.18 -0.55 8.60 8.54 1a4iA1 GLU 289 HA 0.08 -0.03 0.40 -0.75 4.29 3.98 1a4iA1 GLU 289 HB2 0.11 0.07 0.13 -0.04 2.09 2.37 1a4iA1 GLU 289 HB3 0.26 0.17 0.11 -0.04 1.99 2.49 1a4iA1 GLU 289 HG2 0.03 -0.01 -0.11 -0.04 2.34 2.21 1a4iA1 GLU 289 HG3 0.03 -0.04 0.02 -0.04 2.34 2.30 1a4iA1 SER 290 H 0.21 0.48 -0.22 -0.55 8.46 8.38 1a4iA1 SER 290 HA 0.29 0.02 0.42 -0.75 4.49 4.48 1a4iA1 SER 290 HB2 0.23 0.24 0.12 -0.04 3.95 4.50 1a4iA1 SER 290 HB3 0.21 -0.04 0.08 -0.04 3.93 4.13 1a4iA1 ALA 291 H 0.12 0.41 -0.23 -0.55 8.40 8.15 1a4iA1 ALA 291 HA -0.15 0.06 0.49 -0.75 4.34 3.98 1a4iA1 ALA 291 HB3 0.07 -0.00 0.13 -0.04 1.41 1.57 1a4iA1 LYS 292 H 0.09 0.60 -0.02 -0.55 8.42 8.54 1a4iA1 LYS 292 HA -0.00 -0.00 0.36 -0.75 4.32 3.92 1a4iA1 LYS 292 HB2 0.05 0.09 0.12 -0.04 1.87 2.09 1a4iA1 LYS 292 HB3 0.04 0.06 0.12 -0.04 1.79 1.96 1a4iA1 LYS 292 HG2 -0.01 -0.02 -0.05 -0.04 1.46 1.34 1a4iA1 LYS 292 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.42 1a4iA1 LYS 292 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 1a4iA1 LYS 292 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1a4iA1 LYS 292 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1a4iA1 LYS 292 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1a4iA1 ARG 293 H 0.09 0.73 -0.11 -0.55 8.46 8.62 1a4iA1 ARG 293 HA 0.01 -0.05 0.29 -0.75 4.34 3.83 1a4iA1 ARG 293 HB2 0.12 0.11 0.10 -0.04 1.90 2.18 1a4iA1 ARG 293 HB3 0.04 -0.07 0.04 -0.04 1.80 1.77 1a4iA1 ARG 293 HG2 0.02 -0.08 0.04 -0.04 1.67 1.61 1a4iA1 ARG 293 HG3 0.05 0.06 -0.06 -0.04 1.67 1.68 1a4iA1 ARG 293 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.11 1a4iA1 ARG 293 HD3 -0.04 -0.05 -0.02 -0.04 3.22 3.08 1a4iA1 PHE 294 H 0.23 0.40 -0.26 -0.55 8.34 8.15 1a4iA1 PHE 294 HA 0.05 -0.04 0.41 -0.75 4.62 4.30 1a4iA1 PHE 294 HB2 0.16 0.05 0.18 -0.04 3.15 3.51 1a4iA1 PHE 294 HB3 0.00 0.20 0.21 -0.04 3.06 3.43 1a4iA1 PHE 294 HD2 0.13 -0.01 -0.04 -0.04 7.28 7.32 1a4iA1 PHE 294 HE2 0.20 -0.08 -0.01 -0.04 7.38 7.44 1a4iA1 PHE 294 HZ 0.14 -0.11 -0.01 -0.04 7.32 7.30 1a4iA1 LEU 295 H -0.01 0.39 -0.17 -0.55 8.37 8.03 1a4iA1 LEU 295 HA -0.33 -0.00 0.55 -0.75 4.35 3.82 1a4iA1 LEU 295 HB2 -0.19 0.09 0.11 -0.04 1.64 1.62 1a4iA1 LEU 295 HB3 -0.24 -0.10 -0.02 -0.04 1.64 1.25 1a4iA1 LEU 295 HG -0.83 0.08 -0.02 -0.04 1.64 0.83 1a4iA1 LEU 295 HD13 -0.59 -0.02 -0.03 -0.04 0.93 0.24 1a4iA1 LEU 295 HD23 -0.68 -0.02 -0.01 -0.04 0.89 0.14 1a4iA1 GLU 296 H -0.08 0.45 -0.28 -0.55 8.60 8.15 1a4iA1 GLU 296 HA -0.09 0.04 0.40 -0.75 4.29 3.90 1a4iA1 GLU 296 HB2 -0.04 0.10 0.13 -0.04 2.09 2.24 1a4iA1 GLU 296 HB3 -0.05 -0.11 0.06 -0.04 1.99 1.85 1a4iA1 GLU 296 HG2 -0.05 -0.07 -0.04 -0.04 2.34 2.14 1a4iA1 GLU 296 HG3 -0.05 0.23 -0.03 -0.04 2.34 2.45