============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 16 1.000 9.043 41.964 30.755 -99.200 -91.000 PHE 20 1.000 2.538 41.256 29.624 -99.200 -91.000 PHE 24 1.000 -2.887 41.376 28.171 -99.200 -91.000 PHE 28 1.000 -4.717 45.833 25.749 -99.200 -91.000 PHE 33 1.000 -5.743 36.645 33.468 -99.200 -91.000 PHE 42 1.000 13.373 36.084 27.106 -99.200 -91.000 TRP 43 1.040 11.377 34.651 22.651 -99.200 -91.000 TRP6 43 1.020 12.138 36.847 22.244 -99.200 -91.000 TYR 48 0.840 -0.316 37.276 27.566 -99.200 -91.000 TRP 63 1.040 7.309 44.457 25.593 -99.200 -91.000 TRP6 63 1.020 6.275 42.360 25.942 -99.200 -91.000 PHE 68 1.000 6.442 46.709 31.437 -99.200 -91.000 PHE 69 1.000 11.272 47.705 29.811 -99.200 -91.000 PHE 70 1.000 11.339 55.331 37.592 -99.200 -91.000 PHE 94 1.000 31.141 45.255 34.941 -99.200 -91.000 PHE 103 1.000 15.302 53.951 18.907 -99.200 -91.000 TYR 105 0.840 8.276 55.987 25.918 -99.200 -91.000 TYR 108 0.840 14.674 58.517 31.502 -99.200 -91.000 TYR 111 0.840 21.953 53.671 31.287 -99.200 -91.000 TRP 113 1.040 13.739 49.401 38.307 -99.200 -91.000 TRP6 113 1.020 15.128 47.698 39.193 -99.200 -91.000 TYR 117 0.840 14.087 50.049 43.178 -99.200 -91.000 PHE 118 1.000 20.814 47.576 42.490 -99.200 -91.000 PHE 122 1.000 25.594 48.298 41.201 -99.200 -91.000 TRP 156 1.040 28.692 34.966 29.650 -99.200 -91.000 TRP6 156 1.020 27.126 33.518 28.628 -99.200 -91.000 HIS 158 0.900 22.097 31.102 31.609 -99.200 -91.000 PHE 161 1.000 16.747 34.892 40.040 -99.200 -91.000 HIS 165 0.900 10.938 32.670 31.631 -99.200 -91.000 HIS 168 0.900 6.396 23.548 36.004 -99.200 -91.000 HIS 179 0.900 17.228 26.088 42.839 -99.200 -91.000 TRP 181 1.040 18.177 37.889 43.353 -99.200 -91.000 TRP6 181 1.020 20.486 37.622 42.884 -99.200 -91.000 TRP 185 1.040 23.384 35.833 47.008 -99.200 -91.000 TRP6 185 1.020 25.343 37.073 47.339 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z4iA1 ARG 34 HA 0.02 -0.06 0.18 -0.75 4.34 3.73 1z4iA1 ARG 34 HB2 0.02 -0.02 0.04 -0.04 1.90 1.90 1z4iA1 ARG 34 HB3 0.02 -0.05 0.02 -0.04 1.80 1.76 1z4iA1 ARG 34 HG2 0.02 0.02 -0.10 -0.04 1.67 1.57 1z4iA1 ARG 34 HG3 0.02 -0.03 0.01 -0.04 1.67 1.63 1z4iA1 ARG 34 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.13 1z4iA1 ARG 34 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 1z4iA1 ALA 35 H 0.03 0.08 0.05 -0.55 8.40 8.02 1z4iA1 ALA 35 HA 0.04 0.09 0.70 -0.75 4.34 4.42 1z4iA1 ALA 35 HB3 0.04 -0.02 -0.08 -0.04 1.41 1.31 1z4iA1 LEU 36 H 0.06 0.63 0.28 -0.55 8.37 8.79 1z4iA1 LEU 36 HA 0.07 0.05 0.61 -0.75 4.35 4.32 1z4iA1 LEU 36 HB2 0.07 0.03 0.15 -0.04 1.64 1.85 1z4iA1 LEU 36 HB3 0.08 0.00 0.19 -0.04 1.64 1.87 1z4iA1 LEU 36 HG 0.09 -0.04 -0.21 -0.04 1.64 1.44 1z4iA1 LEU 36 HD13 0.07 -0.00 -0.06 -0.04 0.93 0.89 1z4iA1 LEU 36 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.85 1z4iA1 ARG 37 H 0.08 0.12 0.22 -0.55 8.46 8.33 1z4iA1 ARG 37 HA 0.13 0.36 1.02 -0.75 4.34 5.10 1z4iA1 ARG 37 HB2 0.10 0.08 -0.03 -0.04 1.90 2.00 1z4iA1 ARG 37 HB3 0.08 -0.21 0.20 -0.04 1.80 1.83 1z4iA1 ARG 37 HG2 0.14 -0.03 -0.17 -0.04 1.67 1.56 1z4iA1 ARG 37 HG3 0.29 0.04 -0.04 -0.04 1.67 1.92 1z4iA1 ARG 37 HD2 -0.03 0.26 0.14 -0.04 3.22 3.55 1z4iA1 ARG 37 HD3 -0.27 -0.03 -0.03 -0.04 3.22 2.84 1z4iA1 VAL 38 H 0.14 0.76 0.37 -0.55 8.24 8.95 1z4iA1 VAL 38 HA 0.09 0.14 1.03 -0.75 4.13 4.63 1z4iA1 VAL 38 HB 0.08 -0.00 0.05 -0.04 2.12 2.20 1z4iA1 VAL 38 HG13 0.09 -0.02 -0.25 -0.04 0.97 0.74 1z4iA1 VAL 38 HG23 0.12 0.01 -0.24 -0.04 0.95 0.79 1z4iA1 LEU 39 H 0.01 0.76 0.35 -0.55 8.37 8.93 1z4iA1 LEU 39 HA 0.05 0.25 0.94 -0.75 4.35 4.84 1z4iA1 LEU 39 HB2 -0.21 -0.10 0.19 -0.04 1.64 1.49 1z4iA1 LEU 39 HB3 -0.11 -0.04 -0.02 -0.04 1.64 1.44 1z4iA1 LEU 39 HG -0.01 0.05 -0.10 -0.04 1.64 1.54 1z4iA1 LEU 39 HD13 -0.14 -0.01 -0.23 -0.04 0.93 0.50 1z4iA1 LEU 39 HD23 -0.02 0.02 -0.20 -0.04 0.89 0.65 1z4iA1 VAL 40 H -0.00 0.84 0.40 -0.55 8.24 8.93 1z4iA1 VAL 40 HA -0.01 0.11 1.05 -0.75 4.13 4.53 1z4iA1 VAL 40 HB -0.03 0.00 0.12 -0.04 2.12 2.17 1z4iA1 VAL 40 HG13 0.10 0.04 -0.09 -0.04 0.97 0.98 1z4iA1 VAL 40 HG23 0.04 0.01 -0.19 -0.04 0.95 0.77 1z4iA1 ASN 41 H -0.10 0.63 0.29 -0.55 8.53 8.81 1z4iA1 ASN 41 HA -0.11 0.39 0.64 -0.75 4.76 4.93 1z4iA1 ASN 41 HB2 -0.17 0.05 0.18 -0.04 2.88 2.90 1z4iA1 ASN 41 HB3 -0.12 -0.01 0.22 -0.04 2.79 2.84 1z4iA1 ASN 41 HD21 -0.14 -0.12 0.19 -0.04 7.03 6.92 1z4iA1 ASN 41 HD22 -0.14 0.57 0.35 -0.04 7.74 8.48 1z4iA1 MET 42 H -0.12 0.13 0.17 -0.55 8.47 8.11 1z4iA1 MET 42 HA -0.11 0.15 0.72 -0.75 4.52 4.52 1z4iA1 MET 42 HB2 -0.11 0.11 -0.05 -0.04 2.15 2.06 1z4iA1 MET 42 HB3 -0.15 -0.10 0.17 -0.04 2.03 1.91 1z4iA1 MET 42 HG2 -0.36 -0.07 -0.11 -0.04 2.63 2.05 1z4iA1 MET 42 HG3 -0.23 0.04 -0.03 -0.04 2.56 2.29 1z4iA1 MET 42 HE3 -0.25 0.01 -0.05 -0.04 2.10 1.77 1z4iA1 ASP 43 H -0.12 0.13 0.19 -0.55 8.40 8.06 1z4iA1 ASP 43 HA -0.07 0.09 0.54 -0.75 4.63 4.44 1z4iA1 ASP 43 HB2 -0.18 0.02 0.21 -0.04 2.71 2.72 1z4iA1 ASP 43 HB3 -0.20 -0.01 0.08 -0.04 2.70 2.52 1z4iA1 GLY 44 H 0.03 0.54 0.43 -0.55 8.43 8.88 1z4iA1 GLY 44 HA2 0.10 -0.10 0.41 -0.51 4.01 3.92 1z4iA1 GLY 44 HA3 0.06 0.10 0.60 -0.51 4.01 4.26 1z4iA1 VAL 45 H -0.08 0.22 -0.38 -0.55 8.24 7.46 1z4iA1 VAL 45 HA -0.68 0.21 0.85 -0.75 4.13 3.76 1z4iA1 VAL 45 HB -0.15 0.18 -0.23 -0.04 2.12 1.88 1z4iA1 VAL 45 HG13 -0.40 -0.00 -0.20 -0.04 0.97 0.33 1z4iA1 VAL 45 HG23 -0.23 0.01 -0.30 -0.04 0.95 0.39 1z4iA1 LEU 46 H -0.07 0.42 0.27 -0.55 8.37 8.45 1z4iA1 LEU 46 HA 0.09 0.14 0.95 -0.75 4.35 4.77 1z4iA1 LEU 46 HB2 -0.05 -0.05 0.16 -0.04 1.64 1.66 1z4iA1 LEU 46 HB3 0.30 -0.02 -0.02 -0.04 1.64 1.86 1z4iA1 LEU 46 HG -0.00 0.27 0.02 -0.04 1.64 1.89 1z4iA1 LEU 46 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 1z4iA1 LEU 46 HD23 -0.10 0.00 -0.09 -0.04 0.89 0.66 1z4iA1 ALA 47 H -0.16 0.48 0.23 -0.55 8.40 8.41 1z4iA1 ALA 47 HA -0.04 0.29 0.69 -0.75 4.34 4.52 1z4iA1 ALA 47 HB3 -0.77 0.01 -0.12 -0.04 1.41 0.49 1z4iA1 ASP 48 H 0.02 0.86 0.10 -0.55 8.40 8.83 1z4iA1 ASP 48 HA 0.08 0.02 0.46 -0.75 4.63 4.44 1z4iA1 ASP 48 HB2 0.06 0.16 -0.04 -0.04 2.71 2.85 1z4iA1 ASP 48 HB3 0.03 0.06 0.22 -0.04 2.70 2.97 1z4iA1 PHE 49 H 0.17 0.34 0.26 -0.55 8.34 8.56 1z4iA1 PHE 49 HA -0.02 0.14 0.36 -0.75 4.62 4.36 1z4iA1 PHE 49 HB2 -0.04 -0.00 0.14 -0.04 3.15 3.20 1z4iA1 PHE 49 HB3 -0.03 -0.02 0.17 -0.04 3.06 3.13 1z4iA1 PHE 49 HD2 0.00 -0.00 -0.14 -0.04 7.28 7.11 1z4iA1 PHE 49 HE2 -0.31 0.01 -0.01 -0.04 7.38 7.03 1z4iA1 PHE 49 HZ -1.40 -0.00 0.00 -0.04 7.32 5.88 1z4iA1 GLU 50 H 0.24 0.10 -0.02 -0.55 8.60 8.38 1z4iA1 GLU 50 HA 0.29 0.11 0.33 -0.75 4.29 4.27 1z4iA1 GLU 50 HB2 0.17 -0.02 0.16 -0.04 2.09 2.36 1z4iA1 GLU 50 HB3 0.20 0.07 0.08 -0.04 1.99 2.30 1z4iA1 GLU 50 HG2 0.25 -0.09 0.09 -0.04 2.34 2.55 1z4iA1 GLU 50 HG3 0.22 -0.00 0.09 -0.04 2.34 2.61 1z4iA1 GLY 51 H 0.11 0.08 -0.14 -0.55 8.43 7.93 1z4iA1 GLY 51 HA2 0.08 0.06 0.40 -0.51 4.01 4.04 1z4iA1 GLY 51 HA3 0.06 0.09 0.30 -0.51 4.01 3.95 1z4iA1 GLY 52 H 0.01 0.39 -0.16 -0.55 8.43 8.12 1z4iA1 GLY 52 HA2 -0.04 0.08 0.45 -0.51 4.01 3.99 1z4iA1 GLY 52 HA3 -0.14 0.10 0.31 -0.51 4.01 3.77 1z4iA1 PHE 53 H 0.14 0.57 -0.07 -0.55 8.34 8.42 1z4iA1 PHE 53 HA 0.22 0.04 0.39 -0.75 4.62 4.52 1z4iA1 PHE 53 HB2 -0.26 -0.04 0.10 -0.04 3.15 2.91 1z4iA1 PHE 53 HB3 -0.03 0.10 0.19 -0.04 3.06 3.27 1z4iA1 PHE 53 HD2 -0.00 0.01 -0.02 -0.04 7.28 7.23 1z4iA1 PHE 53 HE2 -0.43 0.08 0.04 -0.04 7.38 7.03 1z4iA1 PHE 53 HZ -1.04 0.01 -0.02 -0.04 7.32 6.23 1z4iA1 LEU 54 H 0.14 0.52 -0.06 -0.55 8.37 8.43 1z4iA1 LEU 54 HA -0.23 0.01 0.36 -0.75 4.35 3.73 1z4iA1 LEU 54 HB2 0.19 0.02 0.14 -0.04 1.64 1.95 1z4iA1 LEU 54 HB3 0.07 0.03 0.17 -0.04 1.64 1.86 1z4iA1 LEU 54 HG -0.08 0.03 -0.22 -0.04 1.64 1.33 1z4iA1 LEU 54 HD13 0.02 0.02 -0.01 -0.04 0.93 0.91 1z4iA1 LEU 54 HD23 0.10 -0.01 0.02 -0.04 0.89 0.96 1z4iA1 ARG 55 H -0.03 0.49 -0.17 -0.55 8.46 8.20 1z4iA1 ARG 55 HA -0.08 0.01 0.44 -0.75 4.34 3.96 1z4iA1 ARG 55 HB2 -0.03 -0.01 0.13 -0.04 1.90 1.95 1z4iA1 ARG 55 HB3 -0.03 0.11 0.16 -0.04 1.80 2.00 1z4iA1 ARG 55 HG2 -0.04 0.03 -0.28 -0.04 1.67 1.33 1z4iA1 ARG 55 HG3 -0.05 -0.04 0.00 -0.04 1.67 1.54 1z4iA1 ARG 55 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1z4iA1 ARG 55 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.12 1z4iA1 LYS 56 H -0.06 0.51 -0.13 -0.55 8.42 8.19 1z4iA1 LYS 56 HA -0.08 0.04 0.52 -0.75 4.32 4.04 1z4iA1 LYS 56 HB2 0.05 0.08 0.16 -0.04 1.87 2.12 1z4iA1 LYS 56 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.73 1z4iA1 LYS 56 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.38 1z4iA1 LYS 56 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 1z4iA1 LYS 56 HD2 0.19 -0.01 -0.06 -0.04 1.69 1.77 1z4iA1 LYS 56 HD3 0.14 0.00 -0.04 -0.04 1.68 1.74 1z4iA1 LYS 56 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1z4iA1 LYS 56 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1z4iA1 PHE 57 H -0.23 0.65 -0.14 -0.55 8.34 8.06 1z4iA1 PHE 57 HA -0.14 0.01 0.35 -0.75 4.62 4.08 1z4iA1 PHE 57 HB2 -1.12 -0.03 0.07 -0.04 3.15 2.03 1z4iA1 PHE 57 HB3 -0.47 0.05 0.13 -0.04 3.06 2.73 1z4iA1 PHE 57 HD2 0.00 0.01 -0.20 -0.04 7.28 7.04 1z4iA1 PHE 57 HE2 0.11 0.05 -0.20 -0.04 7.38 7.30 1z4iA1 PHE 57 HZ 0.14 0.03 -0.04 -0.04 7.32 7.41 1z4iA1 ARG 58 H -0.01 0.55 -0.10 -0.55 8.46 8.35 1z4iA1 ARG 58 HA -0.01 0.10 0.25 -0.75 4.34 3.92 1z4iA1 ARG 58 HB2 -0.13 0.08 0.12 -0.04 1.90 1.93 1z4iA1 ARG 58 HB3 -0.15 -0.03 -0.05 -0.04 1.80 1.52 1z4iA1 ARG 58 HG2 -0.34 0.01 -0.05 -0.04 1.67 1.26 1z4iA1 ARG 58 HG3 -0.19 0.16 0.07 -0.04 1.67 1.67 1z4iA1 ARG 58 HD2 -0.98 -0.11 -0.08 -0.04 3.22 2.01 1z4iA1 ARG 58 HD3 -0.34 -0.02 -0.06 -0.04 3.22 2.76 1z4iA1 ALA 59 H -0.12 0.50 -0.18 -0.55 8.40 8.06 1z4iA1 ALA 59 HA -0.10 0.02 0.43 -0.75 4.34 3.94 1z4iA1 ALA 59 HB3 -0.10 -0.01 0.08 -0.04 1.41 1.34 1z4iA1 ARG 60 H -0.28 0.40 -0.31 -0.55 8.46 7.72 1z4iA1 ARG 60 HA -0.35 0.03 0.43 -0.75 4.34 3.69 1z4iA1 ARG 60 HB2 -0.39 -0.04 0.08 -0.04 1.90 1.51 1z4iA1 ARG 60 HB3 -0.72 0.08 0.12 -0.04 1.80 1.24 1z4iA1 ARG 60 HG2 -2.20 -0.02 -0.16 -0.04 1.67 -0.75 1z4iA1 ARG 60 HG3 -0.71 -0.02 0.09 -0.04 1.67 0.99 1z4iA1 ARG 60 HD2 -0.32 -0.03 -0.00 -0.04 3.22 2.82 1z4iA1 ARG 60 HD3 -0.39 0.00 -0.05 -0.04 3.22 2.74 1z4iA1 PHE 61 H -0.32 0.55 -0.18 -0.55 8.34 7.83 1z4iA1 PHE 61 HA -0.18 0.11 0.82 -0.75 4.62 4.61 1z4iA1 PHE 61 HB2 -0.97 0.13 0.12 -0.04 3.15 2.40 1z4iA1 PHE 61 HB3 -0.33 -0.12 0.13 -0.04 3.06 2.70 1z4iA1 PHE 61 HD2 -0.62 0.02 -0.01 -0.04 7.28 6.63 1z4iA1 PHE 61 HE2 -0.14 0.02 -0.04 -0.04 7.38 7.18 1z4iA1 PHE 61 HZ -0.11 -0.04 -0.01 -0.04 7.32 7.11 1z4iA1 PRO 62 HA 0.02 0.14 0.35 -0.51 4.44 4.44 1z4iA1 PRO 62 HB2 0.00 -0.06 0.05 -0.04 2.28 2.23 1z4iA1 PRO 62 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 1z4iA1 PRO 62 HG2 -0.01 -0.06 -0.01 -0.04 2.03 1.91 1z4iA1 PRO 62 HG3 -0.05 0.03 0.02 -0.04 2.03 1.99 1z4iA1 PRO 62 HD2 -0.07 0.11 -0.05 -0.04 3.68 3.63 1z4iA1 PRO 62 HD3 -0.12 0.32 -0.49 -0.04 3.65 3.31 1z4iA1 ASP 63 H 0.06 0.02 -0.59 -0.55 8.40 7.35 1z4iA1 ASP 63 HA 0.07 0.17 0.68 -0.75 4.63 4.79 1z4iA1 ASP 63 HB2 0.05 -0.02 -0.00 -0.04 2.71 2.69 1z4iA1 ASP 63 HB3 0.04 -0.02 0.10 -0.04 2.70 2.78 1z4iA1 GLN 64 H 0.12 0.46 -0.09 -0.55 8.47 8.41 1z4iA1 GLN 64 HA 0.10 0.14 0.84 -0.75 4.36 4.69 1z4iA1 GLN 64 HB2 0.17 0.09 0.05 -0.04 2.15 2.42 1z4iA1 GLN 64 HB3 0.23 0.08 0.07 -0.04 2.02 2.36 1z4iA1 GLN 64 HG2 0.03 -0.12 -0.09 -0.04 2.40 2.18 1z4iA1 GLN 64 HG3 -0.17 -0.05 -0.02 -0.04 2.39 2.11 1z4iA1 GLN 64 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.86 1z4iA1 GLN 64 HE22 0.02 -0.06 -0.14 -0.04 7.69 7.47 1z4iA1 PRO 65 HA 0.07 0.08 0.61 -0.51 4.44 4.70 1z4iA1 PRO 65 HB2 -0.09 0.03 0.03 -0.04 2.28 2.22 1z4iA1 PRO 65 HB3 -0.03 0.01 0.10 -0.04 2.02 2.07 1z4iA1 PRO 65 HG2 0.03 0.01 -0.05 -0.04 2.03 1.98 1z4iA1 PRO 65 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 1z4iA1 PRO 65 HD2 0.12 0.04 0.20 -0.04 3.68 4.00 1z4iA1 PRO 65 HD3 0.06 0.16 0.18 -0.04 3.65 4.01 1z4iA1 PHE 66 H -0.43 0.20 0.16 -0.55 8.34 7.72 1z4iA1 PHE 66 HA -0.13 0.15 0.65 -0.75 4.62 4.54 1z4iA1 PHE 66 HB2 0.18 -0.09 -0.01 -0.04 3.15 3.19 1z4iA1 PHE 66 HB3 0.36 0.17 -0.29 -0.04 3.06 3.25 1z4iA1 PHE 66 HD2 0.12 0.10 -0.39 -0.04 7.28 7.07 1z4iA1 PHE 66 HE2 0.06 -0.02 -0.08 -0.04 7.38 7.30 1z4iA1 PHE 66 HZ 0.05 -0.01 -0.04 -0.04 7.32 7.27 1z4iA1 ILE 67 H 0.15 0.18 0.04 -0.55 8.25 8.07 1z4iA1 ILE 67 HA -0.10 0.18 0.86 -0.75 4.18 4.37 1z4iA1 ILE 67 HB 0.12 -0.08 0.05 -0.04 1.89 1.94 1z4iA1 ILE 67 HG12 -1.06 -0.07 -0.21 -0.04 1.49 0.11 1z4iA1 ILE 67 HG13 -0.33 -0.04 -0.16 -0.04 1.21 0.63 1z4iA1 ILE 67 HG23 0.03 0.05 -0.26 -0.04 0.93 0.72 1z4iA1 ILE 67 HD13 -0.23 0.07 -0.17 -0.04 0.88 0.51 1z4iA1 ALA 68 H 0.05 0.20 0.05 -0.55 8.40 8.16 1z4iA1 ALA 68 HA 0.32 0.10 0.50 -0.75 4.34 4.50 1z4iA1 ALA 68 HB3 0.14 0.02 0.07 -0.04 1.41 1.60 1z4iA1 LEU 69 H 0.15 0.16 0.15 -0.55 8.37 8.29 1z4iA1 LEU 69 HA 0.16 0.09 0.33 -0.75 4.35 4.17 1z4iA1 LEU 69 HB2 0.10 0.01 0.12 -0.04 1.64 1.84 1z4iA1 LEU 69 HB3 0.11 -0.03 0.06 -0.04 1.64 1.74 1z4iA1 LEU 69 HG 0.13 0.03 0.11 -0.04 1.64 1.86 1z4iA1 LEU 69 HD13 0.09 -0.00 -0.00 -0.04 0.93 0.98 1z4iA1 LEU 69 HD23 0.18 0.03 -0.06 -0.04 0.89 0.99 1z4iA1 GLU 70 H 0.10 0.06 -0.17 -0.55 8.60 8.04 1z4iA1 GLU 70 HA 0.09 0.09 0.38 -0.75 4.29 4.09 1z4iA1 GLU 70 HB2 0.07 -0.04 0.00 -0.04 2.09 2.08 1z4iA1 GLU 70 HB3 0.07 0.08 0.01 -0.04 1.99 2.11 1z4iA1 GLU 70 HG2 0.06 0.05 0.03 -0.04 2.34 2.44 1z4iA1 GLU 70 HG3 0.07 -0.11 0.03 -0.04 2.34 2.29 1z4iA1 ASP 71 H 0.08 0.15 -0.56 -0.55 8.40 7.53 1z4iA1 ASP 71 HA 0.04 0.18 0.68 -0.75 4.63 4.78 1z4iA1 ASP 71 HB2 0.03 0.03 0.01 -0.04 2.71 2.74 1z4iA1 ASP 71 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 1z4iA1 ARG 72 H 0.11 0.30 -0.30 -0.55 8.46 8.02 1z4iA1 ARG 72 HA 0.11 -0.01 0.48 -0.75 4.34 4.17 1z4iA1 ARG 72 HB2 0.15 0.12 0.05 -0.04 1.90 2.18 1z4iA1 ARG 72 HB3 0.17 -0.07 -0.12 -0.04 1.80 1.73 1z4iA1 ARG 72 HG2 0.17 0.12 -0.17 -0.04 1.67 1.75 1z4iA1 ARG 72 HG3 0.19 -0.14 -0.02 -0.04 1.67 1.66 1z4iA1 ARG 72 HD2 0.16 0.06 -0.02 -0.04 3.22 3.38 1z4iA1 ARG 72 HD3 0.29 -0.02 -0.04 -0.04 3.22 3.41 1z4iA1 ARG 73 H 0.10 0.19 0.19 -0.55 8.46 8.39 1z4iA1 ARG 73 HA 0.14 0.22 0.69 -0.75 4.34 4.64 1z4iA1 ARG 73 HB2 0.07 -0.05 0.06 -0.04 1.90 1.94 1z4iA1 ARG 73 HB3 0.09 -0.05 0.01 -0.04 1.80 1.81 1z4iA1 ARG 73 HG2 0.06 0.14 -0.56 -0.04 1.67 1.27 1z4iA1 ARG 73 HG3 0.03 -0.05 -0.07 -0.04 1.67 1.53 1z4iA1 ARG 73 HD2 0.07 -0.09 0.00 -0.04 3.22 3.16 1z4iA1 ARG 73 HD3 0.14 0.19 0.07 -0.04 3.22 3.58 1z4iA1 GLY 74 H 0.18 0.43 0.16 -0.55 8.43 8.65 1z4iA1 GLY 74 HA2 0.17 0.00 0.41 -0.51 4.01 4.08 1z4iA1 GLY 74 HA3 0.15 0.12 0.61 -0.51 4.01 4.38 1z4iA1 PHE 75 H 0.16 0.16 0.12 -0.55 8.34 8.22 1z4iA1 PHE 75 HA -0.91 0.06 0.33 -0.75 4.62 3.35 1z4iA1 PHE 75 HB2 -0.28 0.05 0.15 -0.04 3.15 3.02 1z4iA1 PHE 75 HB3 -0.48 -0.02 0.14 -0.04 3.06 2.66 1z4iA1 PHE 75 HD2 -1.47 0.01 -0.08 -0.04 7.28 5.70 1z4iA1 PHE 75 HE2 -1.13 0.01 -0.03 -0.04 7.38 6.19 1z4iA1 PHE 75 HZ -0.63 0.02 0.00 -0.04 7.32 6.67 1z4iA1 TRP 76 H 0.18 0.11 -0.23 -0.55 7.97 7.48 1z4iA1 TRP 76 HA -0.35 0.07 0.43 -0.75 4.62 4.02 1z4iA1 TRP 76 HB2 0.03 0.06 0.17 -0.04 3.23 3.45 1z4iA1 TRP 76 HB3 0.01 -0.14 0.06 -0.04 3.23 3.12 1z4iA1 TRP 76 HD1 0.12 0.01 0.05 -0.04 7.22 7.36 1z4iA1 TRP 76 HE1 0.08 0.07 0.02 -0.04 10.20 10.33 1z4iA1 TRP 76 HE3 -0.02 -0.10 0.01 -0.04 7.59 7.44 1z4iA1 TRP 76 HZ2 0.05 0.06 0.01 -0.04 7.44 7.51 1z4iA1 TRP 76 HZ3 0.05 -0.01 0.00 -0.04 7.13 7.14 1z4iA1 TRP 76 HH2 0.08 0.05 0.00 -0.04 7.19 7.28 1z4iA1 VAL 77 H -0.29 0.32 0.29 -0.55 8.24 8.02 1z4iA1 VAL 77 HA 0.06 0.15 0.37 -0.75 4.13 3.96 1z4iA1 VAL 77 HB -0.09 -0.08 0.14 -0.04 2.12 2.04 1z4iA1 VAL 77 HG13 -0.48 0.01 -0.14 -0.04 0.97 0.32 1z4iA1 VAL 77 HG23 -0.18 0.05 0.08 -0.04 0.95 0.85 1z4iA1 SER 78 H 0.29 0.09 -0.15 -0.55 8.46 8.14 1z4iA1 SER 78 HA 0.15 0.11 0.33 -0.75 4.49 4.33 1z4iA1 SER 78 HB2 0.17 0.05 0.09 -0.04 3.95 4.21 1z4iA1 SER 78 HB3 0.53 0.02 0.08 -0.04 3.93 4.53 1z4iA1 GLU 79 H 0.22 0.11 -0.31 -0.55 8.60 8.07 1z4iA1 GLU 79 HA 0.07 0.04 0.44 -0.75 4.29 4.08 1z4iA1 GLU 79 HB2 0.18 0.15 0.12 -0.04 2.09 2.50 1z4iA1 GLU 79 HB3 0.06 0.06 0.03 -0.04 1.99 2.10 1z4iA1 GLU 79 HG2 -0.06 0.01 0.01 -0.04 2.34 2.26 1z4iA1 GLU 79 HG3 0.00 -0.12 0.03 -0.04 2.34 2.21 1z4iA1 GLN 80 H 0.16 0.40 -0.09 -0.55 8.47 8.39 1z4iA1 GLN 80 HA 0.06 0.07 0.51 -0.75 4.36 4.25 1z4iA1 GLN 80 HB2 0.11 0.11 0.14 -0.04 2.15 2.47 1z4iA1 GLN 80 HB3 0.15 0.02 0.08 -0.04 2.02 2.23 1z4iA1 GLN 80 HG2 -0.03 -0.02 -0.08 -0.04 2.40 2.22 1z4iA1 GLN 80 HG3 0.03 -0.00 0.07 -0.04 2.39 2.45 1z4iA1 GLN 80 HE21 0.04 0.42 0.15 -0.04 6.97 7.54 1z4iA1 GLN 80 HE22 0.00 -0.04 0.02 -0.04 7.69 7.64 1z4iA1 TYR 81 H 0.32 0.49 -0.14 -0.55 8.29 8.40 1z4iA1 TYR 81 HA 0.00 0.11 0.42 -0.75 4.56 4.34 1z4iA1 TYR 81 HB2 0.01 0.01 0.04 -0.04 3.06 3.09 1z4iA1 TYR 81 HB3 -0.01 -0.01 -0.21 -0.04 2.98 2.71 1z4iA1 TYR 81 HD2 -0.10 0.12 -0.00 -0.04 7.15 7.12 1z4iA1 TYR 81 HE2 -0.48 0.07 0.01 -0.04 6.85 6.41 1z4iA1 GLY 82 H 0.13 0.42 -0.28 -0.55 8.43 8.16 1z4iA1 GLY 82 HA2 0.06 -0.18 0.39 -0.51 4.01 3.76 1z4iA1 GLY 82 HA3 0.05 0.03 0.32 -0.51 4.01 3.91 1z4iA1 ARG 83 H 0.04 0.45 -0.18 -0.55 8.46 8.22 1z4iA1 ARG 83 HA 0.01 0.00 0.41 -0.75 4.34 4.01 1z4iA1 ARG 83 HB2 0.02 0.10 0.16 -0.04 1.90 2.15 1z4iA1 ARG 83 HB3 0.00 0.04 -0.06 -0.04 1.80 1.74 1z4iA1 ARG 83 HG2 0.01 -0.00 0.02 -0.04 1.67 1.66 1z4iA1 ARG 83 HG3 0.01 -0.04 0.04 -0.04 1.67 1.64 1z4iA1 ARG 83 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1z4iA1 ARG 83 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.14 1z4iA1 LEU 84 H -0.01 0.22 -0.58 -0.55 8.37 7.45 1z4iA1 LEU 84 HA -0.04 0.03 0.46 -0.75 4.35 4.04 1z4iA1 LEU 84 HB2 -0.13 0.03 0.07 -0.04 1.64 1.57 1z4iA1 LEU 84 HB3 -0.09 0.20 0.11 -0.04 1.64 1.81 1z4iA1 LEU 84 HG -0.07 0.01 -0.13 -0.04 1.64 1.40 1z4iA1 LEU 84 HD13 -0.11 -0.02 0.01 -0.04 0.93 0.77 1z4iA1 LEU 84 HD23 -0.26 -0.03 -0.26 -0.04 0.89 0.31 1z4iA1 ARG 85 H 0.01 0.28 -0.33 -0.55 8.46 7.86 1z4iA1 ARG 85 HA 0.00 0.06 0.40 -0.75 4.34 4.04 1z4iA1 ARG 85 HB2 0.00 0.05 0.23 -0.04 1.90 2.14 1z4iA1 ARG 85 HB3 0.01 -0.04 -0.47 -0.04 1.80 1.26 1z4iA1 ARG 85 HG2 0.04 -0.05 -0.08 -0.04 1.67 1.54 1z4iA1 ARG 85 HG3 0.02 0.04 -0.43 -0.04 1.67 1.26 1z4iA1 ARG 85 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1z4iA1 ARG 85 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1z4iA1 PRO 86 HA 0.01 -0.03 0.62 -0.51 4.44 4.53 1z4iA1 PRO 86 HB2 0.00 0.04 0.09 -0.04 2.28 2.37 1z4iA1 PRO 86 HB3 0.00 -0.02 0.14 -0.04 2.02 2.10 1z4iA1 PRO 86 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 1z4iA1 PRO 86 HG3 0.00 0.08 0.09 -0.04 2.03 2.16 1z4iA1 PRO 86 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 1z4iA1 PRO 86 HD3 0.00 0.19 0.17 -0.04 3.65 3.97 1z4iA1 GLY 87 H 0.00 0.09 0.21 -0.55 8.43 8.19 1z4iA1 GLY 87 HA2 -0.02 -0.03 0.41 -0.51 4.01 3.86 1z4iA1 GLY 87 HA3 -0.02 0.25 0.71 -0.51 4.01 4.44 1z4iA1 LEU 88 H 0.03 0.49 -0.25 -0.55 8.37 8.09 1z4iA1 LEU 88 HA 0.03 0.08 0.43 -0.75 4.35 4.14 1z4iA1 LEU 88 HB2 0.08 0.49 0.09 -0.04 1.64 2.26 1z4iA1 LEU 88 HB3 0.18 -0.07 -0.32 -0.04 1.64 1.39 1z4iA1 LEU 88 HG 0.40 -0.12 -0.01 -0.04 1.64 1.87 1z4iA1 LEU 88 HD13 0.11 0.00 -0.07 -0.04 0.93 0.93 1z4iA1 LEU 88 HD23 0.11 0.06 -0.05 -0.04 0.89 0.97 1z4iA1 SER 89 H 0.04 0.16 -0.08 -0.55 8.46 8.04 1z4iA1 SER 89 HA 0.05 0.11 0.60 -0.75 4.49 4.49 1z4iA1 SER 89 HB2 0.04 0.06 0.14 -0.04 3.95 4.15 1z4iA1 SER 89 HB3 0.01 -0.02 0.04 -0.04 3.93 3.92 1z4iA1 GLU 90 H -0.02 0.16 -0.38 -0.55 8.60 7.81 1z4iA1 GLU 90 HA -0.06 0.02 0.19 -0.75 4.29 3.68 1z4iA1 GLU 90 HB2 -0.04 0.18 0.09 -0.04 2.09 2.27 1z4iA1 GLU 90 HB3 -0.04 0.03 -0.00 -0.04 1.99 1.95 1z4iA1 GLU 90 HG2 -0.01 0.06 0.01 -0.04 2.34 2.35 1z4iA1 GLU 90 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.23 1z4iA1 LYS 91 H -0.08 0.36 -0.10 -0.55 8.42 8.04 1z4iA1 LYS 91 HA -0.11 0.06 0.53 -0.75 4.32 4.04 1z4iA1 LYS 91 HB2 -0.18 0.05 0.14 -0.04 1.87 1.84 1z4iA1 LYS 91 HB3 -0.96 0.03 0.01 -0.04 1.79 0.83 1z4iA1 LYS 91 HG2 -0.44 -0.03 0.02 -0.04 1.46 0.96 1z4iA1 LYS 91 HG3 -0.24 0.11 0.04 -0.04 1.46 1.33 1z4iA1 LYS 91 HD2 -0.40 0.02 -0.06 -0.04 1.69 1.20 1z4iA1 LYS 91 HD3 -1.60 0.02 -0.02 -0.04 1.68 0.04 1z4iA1 LYS 91 HE2 -0.17 0.02 -0.04 -0.04 2.99 2.76 1z4iA1 LYS 91 HE3 -0.17 -0.02 -0.02 -0.04 2.99 2.75 1z4iA1 ALA 92 H -0.04 0.58 -0.18 -0.55 8.40 8.22 1z4iA1 ALA 92 HA 0.18 0.05 0.35 -0.75 4.34 4.16 1z4iA1 ALA 92 HB3 -0.32 0.02 0.09 -0.04 1.41 1.16 1z4iA1 ILE 93 H -0.39 0.55 -0.13 -0.55 8.25 7.74 1z4iA1 ILE 93 HA -2.00 -0.07 0.39 -0.75 4.18 1.75 1z4iA1 ILE 93 HB -0.21 0.16 0.15 -0.04 1.89 1.95 1z4iA1 ILE 93 HG12 0.24 -0.10 0.04 -0.04 1.49 1.64 1z4iA1 ILE 93 HG13 -0.13 0.07 0.09 -0.04 1.21 1.20 1z4iA1 ILE 93 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1z4iA1 ILE 93 HD13 0.06 -0.03 -0.09 -0.04 0.88 0.79 1z4iA1 SER 94 H -0.24 0.45 -0.34 -0.55 8.46 7.79 1z4iA1 SER 94 HA -0.13 -0.05 0.33 -0.75 4.49 3.88 1z4iA1 SER 94 HB2 0.00 -0.06 0.09 -0.04 3.95 3.93 1z4iA1 SER 94 HB3 -0.03 0.06 0.13 -0.04 3.93 4.05 1z4iA1 ILE 95 H -0.27 0.42 -0.40 -0.55 8.25 7.45 1z4iA1 ILE 95 HA -0.11 0.09 0.53 -0.75 4.18 3.94 1z4iA1 ILE 95 HB 0.01 0.06 0.17 -0.04 1.89 2.10 1z4iA1 ILE 95 HG12 0.17 0.22 0.08 -0.04 1.49 1.92 1z4iA1 ILE 95 HG13 0.05 -0.07 -0.01 -0.04 1.21 1.14 1z4iA1 ILE 95 HG23 -0.21 -0.01 -0.11 -0.04 0.93 0.56 1z4iA1 ILE 95 HD13 -0.06 -0.00 -0.15 -0.04 0.88 0.63 1z4iA1 TRP 96 H -0.69 0.27 0.02 -0.55 7.97 7.03 1z4iA1 TRP 96 HA -1.10 0.14 0.69 -0.75 4.62 3.60 1z4iA1 TRP 96 HB2 -0.25 -0.07 0.12 -0.04 3.23 2.99 1z4iA1 TRP 96 HB3 -1.04 -0.02 0.07 -0.04 3.23 2.21 1z4iA1 TRP 96 HD1 0.17 -0.03 -0.19 -0.04 7.22 7.13 1z4iA1 TRP 96 HE1 0.11 -0.07 0.03 -0.04 10.20 10.23 1z4iA1 TRP 96 HE3 -0.38 -0.00 0.01 -0.04 7.59 7.18 1z4iA1 TRP 96 HZ2 0.04 -0.04 -0.00 -0.04 7.44 7.39 1z4iA1 TRP 96 HZ3 -1.15 -0.01 -0.06 -0.04 7.13 5.87 1z4iA1 TRP 96 HH2 -0.21 -0.17 -0.06 -0.04 7.19 6.71 1z4iA1 GLU 97 H -0.16 0.48 -0.22 -0.55 8.60 8.15 1z4iA1 GLU 97 HA 0.34 0.01 0.74 -0.75 4.29 4.63 1z4iA1 GLU 97 HB2 0.00 0.11 0.03 -0.04 2.09 2.19 1z4iA1 GLU 97 HB3 0.12 -0.08 0.08 -0.04 1.99 2.07 1z4iA1 GLU 97 HG2 0.24 -0.11 0.04 -0.04 2.34 2.47 1z4iA1 GLU 97 HG3 0.05 0.16 0.00 -0.04 2.34 2.51 1z4iA1 SER 98 H 0.05 0.37 -0.42 -0.55 8.46 7.91 1z4iA1 SER 98 HA 0.09 -0.00 0.47 -0.75 4.49 4.30 1z4iA1 SER 98 HB2 0.04 0.10 0.11 -0.04 3.95 4.16 1z4iA1 SER 98 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.92 1z4iA1 LYS 99 H -0.29 0.13 0.17 -0.55 8.42 7.87 1z4iA1 LYS 99 HA -0.68 -0.06 0.44 -0.75 4.32 3.27 1z4iA1 LYS 99 HB2 -0.89 0.02 0.15 -0.04 1.87 1.12 1z4iA1 LYS 99 HB3 -0.25 0.05 0.07 -0.04 1.79 1.62 1z4iA1 LYS 99 HG2 -0.13 0.02 -0.08 -0.04 1.46 1.22 1z4iA1 LYS 99 HG3 -0.43 -0.05 0.07 -0.04 1.46 1.01 1z4iA1 LYS 99 HD2 -0.11 0.01 0.01 -0.04 1.69 1.56 1z4iA1 LYS 99 HD3 -0.09 0.03 -0.02 -0.04 1.68 1.56 1z4iA1 LYS 99 HE2 0.05 -0.01 0.00 -0.04 2.99 2.99 1z4iA1 LYS 99 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1z4iA1 ASN 100 H 0.05 0.07 0.16 -0.55 8.53 8.26 1z4iA1 ASN 100 HA 0.21 -0.09 0.32 -0.75 4.76 4.44 1z4iA1 ASN 100 HB2 0.05 0.29 -0.11 -0.04 2.88 3.07 1z4iA1 ASN 100 HB3 0.12 0.02 0.11 -0.04 2.79 3.00 1z4iA1 ASN 100 HD21 0.03 0.01 -0.07 -0.04 7.03 6.95 1z4iA1 ASN 100 HD22 0.01 0.09 -0.18 -0.04 7.74 7.62 1z4iA1 PHE 101 H 0.23 0.46 -0.47 -0.55 8.34 8.00 1z4iA1 PHE 101 HA -0.04 0.13 0.32 -0.75 4.62 4.28 1z4iA1 PHE 101 HB2 -0.03 0.25 0.08 -0.04 3.15 3.41 1z4iA1 PHE 101 HB3 -0.08 -0.02 0.11 -0.04 3.06 3.04 1z4iA1 PHE 101 HD2 -0.77 0.03 -0.11 -0.04 7.28 6.39 1z4iA1 PHE 101 HE2 -0.50 -0.02 -0.22 -0.04 7.38 6.61 1z4iA1 PHE 101 HZ -0.73 -0.03 -0.03 -0.04 7.32 6.49 1z4iA1 PHE 102 H 0.34 0.10 -0.10 -0.55 8.34 8.13 1z4iA1 PHE 102 HA -0.17 0.07 0.35 -0.75 4.62 4.11 1z4iA1 PHE 102 HB2 0.20 -0.05 0.00 -0.04 3.15 3.25 1z4iA1 PHE 102 HB3 0.04 0.04 -0.11 -0.04 3.06 2.99 1z4iA1 PHE 102 HD2 0.20 -0.02 -0.01 -0.04 7.28 7.41 1z4iA1 PHE 102 HE2 0.34 0.07 0.04 -0.04 7.38 7.79 1z4iA1 PHE 102 HZ 0.21 -0.03 0.02 -0.04 7.32 7.48 1z4iA1 PHE 103 H 0.36 -0.07 -0.33 -0.55 8.34 7.76 1z4iA1 PHE 103 HA 0.31 0.13 0.21 -0.75 4.62 4.52 1z4iA1 PHE 103 HB2 0.13 -0.11 0.08 -0.04 3.15 3.21 1z4iA1 PHE 103 HB3 0.11 0.01 0.04 -0.04 3.06 3.19 1z4iA1 PHE 103 HD2 0.11 0.02 -0.07 -0.04 7.28 7.30 1z4iA1 PHE 103 HE2 -0.00 0.05 -0.17 -0.04 7.38 7.22 1z4iA1 PHE 103 HZ -0.06 0.01 -0.03 -0.04 7.32 7.20 1z4iA1 GLU 104 H 0.05 0.38 -0.44 -0.55 8.60 8.04 1z4iA1 GLU 104 HA -0.10 0.11 0.38 -0.75 4.29 3.92 1z4iA1 GLU 104 HB2 -0.03 0.17 0.06 -0.04 2.09 2.24 1z4iA1 GLU 104 HB3 -0.02 -0.07 0.09 -0.04 1.99 1.95 1z4iA1 GLU 104 HG2 0.09 -0.01 -0.05 -0.04 2.34 2.33 1z4iA1 GLU 104 HG3 0.21 -0.09 -0.02 -0.04 2.34 2.39 1z4iA1 LEU 105 H -0.09 0.30 -0.45 -0.55 8.37 7.57 1z4iA1 LEU 105 HA -0.14 -0.04 0.51 -0.75 4.35 3.92 1z4iA1 LEU 105 HB2 -0.27 0.09 -0.01 -0.04 1.64 1.41 1z4iA1 LEU 105 HB3 -0.15 -0.18 -0.14 -0.04 1.64 1.13 1z4iA1 LEU 105 HG -0.54 0.25 0.09 -0.04 1.64 1.40 1z4iA1 LEU 105 HD13 -0.20 -0.07 -0.15 -0.04 0.93 0.46 1z4iA1 LEU 105 HD23 -0.69 0.01 -0.10 -0.04 0.89 0.07 1z4iA1 GLU 106 H 0.01 0.03 0.20 -0.55 8.60 8.30 1z4iA1 GLU 106 HA 0.08 0.22 0.75 -0.75 4.29 4.58 1z4iA1 GLU 106 HB2 0.02 -0.15 0.13 -0.04 2.09 2.04 1z4iA1 GLU 106 HB3 0.01 0.14 -0.02 -0.04 1.99 2.08 1z4iA1 GLU 106 HG2 0.01 0.06 0.06 -0.04 2.34 2.43 1z4iA1 GLU 106 HG3 0.00 0.04 0.07 -0.04 2.34 2.42 1z4iA1 PRO 107 HA 0.23 0.21 0.61 -0.51 4.44 4.99 1z4iA1 PRO 107 HB2 -0.21 -0.04 0.01 -0.04 2.28 2.00 1z4iA1 PRO 107 HB3 -0.32 0.00 0.16 -0.04 2.02 1.82 1z4iA1 PRO 107 HG2 -0.70 0.01 0.10 -0.04 2.03 1.39 1z4iA1 PRO 107 HG3 -1.83 0.09 0.09 -0.04 2.03 0.34 1z4iA1 PRO 107 HD2 -0.15 0.06 0.21 -0.04 3.68 3.76 1z4iA1 PRO 107 HD3 -0.26 0.27 0.26 -0.04 3.65 3.88 1z4iA1 LEU 108 H 0.10 0.50 0.09 -0.55 8.37 8.52 1z4iA1 LEU 108 HA 0.10 0.09 0.63 -0.75 4.35 4.41 1z4iA1 LEU 108 HB2 0.23 0.13 -0.06 -0.04 1.64 1.90 1z4iA1 LEU 108 HB3 0.25 0.04 0.02 -0.04 1.64 1.92 1z4iA1 LEU 108 HG 0.10 -0.09 -0.40 -0.04 1.64 1.21 1z4iA1 LEU 108 HD13 0.14 -0.02 -0.53 -0.04 0.93 0.48 1z4iA1 LEU 108 HD23 0.13 -0.02 -0.02 -0.04 0.89 0.94 1z4iA1 PRO 109 HA 0.05 0.03 0.44 -0.51 4.44 4.45 1z4iA1 PRO 109 HB2 0.14 -0.03 0.08 -0.04 2.28 2.42 1z4iA1 PRO 109 HB3 0.08 0.06 0.10 -0.04 2.02 2.21 1z4iA1 PRO 109 HG2 0.09 0.04 0.10 -0.04 2.03 2.22 1z4iA1 PRO 109 HG3 0.06 0.09 0.11 -0.04 2.03 2.25 1z4iA1 PRO 109 HD2 0.15 0.08 0.20 -0.04 3.68 4.08 1z4iA1 PRO 109 HD3 0.09 0.17 0.24 -0.04 3.65 4.11 1z4iA1 GLY 110 H 0.03 0.16 0.19 -0.55 8.43 8.26 1z4iA1 GLY 110 HA2 0.04 0.02 0.35 -0.51 4.01 3.91 1z4iA1 GLY 110 HA3 0.19 0.10 0.29 -0.51 4.01 4.08 1z4iA1 ALA 111 H -0.05 0.54 -0.40 -0.55 8.40 7.94 1z4iA1 ALA 111 HA -1.51 0.07 0.35 -0.75 4.34 2.50 1z4iA1 ALA 111 HB3 -0.12 0.03 0.15 -0.04 1.41 1.42 1z4iA1 VAL 112 H -0.26 0.13 -0.00 -0.55 8.24 7.56 1z4iA1 VAL 112 HA -0.20 0.12 0.42 -0.75 4.13 3.72 1z4iA1 VAL 112 HB -0.32 -0.09 0.13 -0.04 2.12 1.80 1z4iA1 VAL 112 HG13 -0.60 0.04 -0.05 -0.04 0.97 0.32 1z4iA1 VAL 112 HG23 -0.65 0.02 0.05 -0.04 0.95 0.33 1z4iA1 GLU 113 H -0.18 0.01 -0.18 -0.55 8.60 7.71 1z4iA1 GLU 113 HA -0.10 0.10 0.42 -0.75 4.29 3.96 1z4iA1 GLU 113 HB2 -0.06 -0.01 0.09 -0.04 2.09 2.07 1z4iA1 GLU 113 HB3 -0.04 0.00 0.07 -0.04 1.99 1.98 1z4iA1 GLU 113 HG2 0.05 0.03 -0.18 -0.04 2.34 2.19 1z4iA1 GLU 113 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 1z4iA1 ALA 114 H -0.31 0.47 -0.24 -0.55 8.40 7.77 1z4iA1 ALA 114 HA -0.06 0.02 0.41 -0.75 4.34 3.96 1z4iA1 ALA 114 HB3 -0.81 0.02 0.13 -0.04 1.41 0.71 1z4iA1 VAL 115 H -0.60 0.56 -0.06 -0.55 8.24 7.59 1z4iA1 VAL 115 HA -0.53 0.02 0.47 -0.75 4.13 3.34 1z4iA1 VAL 115 HB -0.24 0.08 0.14 -0.04 2.12 2.07 1z4iA1 VAL 115 HG13 -0.52 -0.00 -0.14 -0.04 0.97 0.27 1z4iA1 VAL 115 HG23 -0.66 -0.01 0.00 -0.04 0.95 0.24 1z4iA1 LYS 116 H -0.12 0.55 -0.12 -0.55 8.42 8.17 1z4iA1 LYS 116 HA -0.05 0.05 0.46 -0.75 4.32 4.03 1z4iA1 LYS 116 HB2 -0.07 0.08 0.18 -0.04 1.87 2.02 1z4iA1 LYS 116 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.68 1z4iA1 LYS 116 HG2 -0.01 -0.00 0.08 -0.04 1.46 1.48 1z4iA1 LYS 116 HG3 0.03 0.02 0.08 -0.04 1.46 1.55 1z4iA1 LYS 116 HD2 -0.15 -0.07 -0.07 -0.04 1.69 1.35 1z4iA1 LYS 116 HD3 -0.07 -0.05 0.01 -0.04 1.68 1.52 1z4iA1 LYS 116 HE2 -0.09 -0.03 0.03 -0.04 2.99 2.86 1z4iA1 LYS 116 HE3 -0.26 0.09 0.16 -0.04 2.99 2.93 1z4iA1 GLU 117 H -0.04 0.52 -0.15 -0.55 8.60 8.38 1z4iA1 GLU 117 HA 0.09 0.01 0.43 -0.75 4.29 4.07 1z4iA1 GLU 117 HB2 0.16 0.07 0.14 -0.04 2.09 2.43 1z4iA1 GLU 117 HB3 0.40 0.04 0.11 -0.04 1.99 2.50 1z4iA1 GLU 117 HG2 0.26 -0.00 -0.06 -0.04 2.34 2.50 1z4iA1 GLU 117 HG3 0.14 -0.02 0.04 -0.04 2.34 2.46 1z4iA1 MET 118 H -0.20 0.65 -0.10 -0.55 8.47 8.27 1z4iA1 MET 118 HA 0.27 -0.04 0.32 -0.75 4.52 4.32 1z4iA1 MET 118 HB2 -0.86 0.01 0.09 -0.04 2.15 1.36 1z4iA1 MET 118 HB3 -0.28 0.09 0.16 -0.04 2.03 1.95 1z4iA1 MET 118 HG2 0.02 0.06 -0.28 -0.04 2.63 2.39 1z4iA1 MET 118 HG3 0.14 -0.07 -0.05 -0.04 2.56 2.55 1z4iA1 MET 118 HE3 -0.23 -0.02 -0.12 -0.04 2.10 1.69 1z4iA1 ALA 119 H -0.02 0.60 -0.13 -0.55 8.40 8.30 1z4iA1 ALA 119 HA 0.02 0.02 0.38 -0.75 4.34 4.01 1z4iA1 ALA 119 HB3 0.14 -0.01 0.11 -0.04 1.41 1.60 1z4iA1 SER 120 H 0.06 0.34 -0.33 -0.55 8.46 7.98 1z4iA1 SER 120 HA 0.04 0.02 0.50 -0.75 4.49 4.30 1z4iA1 SER 120 HB2 0.05 -0.13 0.11 -0.04 3.95 3.94 1z4iA1 SER 120 HB3 0.05 0.06 0.12 -0.04 3.93 4.12 1z4iA1 LEU 121 H 0.09 0.34 -0.40 -0.55 8.37 7.86 1z4iA1 LEU 121 HA 0.07 -0.09 0.47 -0.75 4.35 4.05 1z4iA1 LEU 121 HB2 0.12 0.16 0.04 -0.04 1.64 1.92 1z4iA1 LEU 121 HB3 0.10 -0.04 0.02 -0.04 1.64 1.67 1z4iA1 LEU 121 HG 0.22 0.27 0.06 -0.04 1.64 2.15 1z4iA1 LEU 121 HD13 0.29 -0.04 -0.02 -0.04 0.93 1.13 1z4iA1 LEU 121 HD23 0.11 -0.05 -0.02 -0.04 0.89 0.89 1z4iA1 GLN 122 H 0.05 0.01 0.17 -0.55 8.47 8.16 1z4iA1 GLN 122 HA 0.03 0.06 0.47 -0.75 4.36 4.17 1z4iA1 GLN 122 HB2 0.03 -0.03 0.11 -0.04 2.15 2.22 1z4iA1 GLN 122 HB3 0.03 -0.02 0.06 -0.04 2.02 2.04 1z4iA1 GLN 122 HG2 0.03 0.01 0.12 -0.04 2.40 2.52 1z4iA1 GLN 122 HG3 0.02 -0.04 0.06 -0.04 2.39 2.39 1z4iA1 GLN 122 HE21 0.02 -0.02 0.01 -0.04 6.97 6.95 1z4iA1 GLN 122 HE22 0.03 0.09 0.03 -0.04 7.69 7.80 1z4iA1 ASN 123 H 0.03 0.10 0.18 -0.55 8.53 8.30 1z4iA1 ASN 123 HA 0.03 -0.02 0.35 -0.75 4.76 4.37 1z4iA1 ASN 123 HB2 0.04 0.17 -0.05 -0.04 2.88 3.00 1z4iA1 ASN 123 HB3 0.04 0.03 0.24 -0.04 2.79 3.06 1z4iA1 ASN 123 HD21 0.02 -0.03 -0.07 -0.04 7.03 6.92 1z4iA1 ASN 123 HD22 0.03 0.06 -0.18 -0.04 7.74 7.61 1z4iA1 THR 124 H 0.04 0.29 -0.19 -0.55 8.28 7.88 1z4iA1 THR 124 HA 0.07 0.21 0.85 -0.75 4.39 4.76 1z4iA1 THR 124 HB 0.07 0.22 -0.03 -0.04 4.32 4.54 1z4iA1 THR 124 HG23 0.10 -0.05 -0.16 -0.04 1.22 1.07 1z4iA1 ASP 125 H 0.07 0.71 0.24 -0.55 8.40 8.87 1z4iA1 ASP 125 HA -0.06 0.19 0.91 -0.75 4.63 4.92 1z4iA1 ASP 125 HB2 0.15 -0.03 0.10 -0.04 2.71 2.88 1z4iA1 ASP 125 HB3 0.05 0.02 -0.05 -0.04 2.70 2.67 1z4iA1 VAL 126 H -0.20 0.24 0.15 -0.55 8.24 7.88 1z4iA1 VAL 126 HA 0.02 0.28 0.99 -0.75 4.13 4.67 1z4iA1 VAL 126 HB -0.06 -0.01 0.13 -0.04 2.12 2.14 1z4iA1 VAL 126 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.71 1z4iA1 VAL 126 HG23 -0.01 0.01 -0.27 -0.04 0.95 0.64 1z4iA1 PHE 127 H 0.20 0.56 0.37 -0.55 8.34 8.92 1z4iA1 PHE 127 HA -0.14 0.26 0.96 -0.75 4.62 4.94 1z4iA1 PHE 127 HB2 -0.05 -0.09 0.04 -0.04 3.15 3.01 1z4iA1 PHE 127 HB3 -0.07 0.06 -0.04 -0.04 3.06 2.97 1z4iA1 PHE 127 HD2 -0.06 0.05 -0.20 -0.04 7.28 7.02 1z4iA1 PHE 127 HE2 -0.04 0.01 -0.09 -0.04 7.38 7.22 1z4iA1 PHE 127 HZ -0.04 -0.03 -0.06 -0.04 7.32 7.14 1z4iA1 ILE 128 H 0.01 0.60 0.21 -0.55 8.25 8.52 1z4iA1 ILE 128 HA -0.02 0.31 0.97 -0.75 4.18 4.68 1z4iA1 ILE 128 HB -0.01 -0.01 0.08 -0.04 1.89 1.92 1z4iA1 ILE 128 HG12 -0.08 0.04 -0.06 -0.04 1.49 1.34 1z4iA1 ILE 128 HG13 0.05 0.01 -0.20 -0.04 1.21 1.03 1z4iA1 ILE 128 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.66 1z4iA1 ILE 128 HD13 -0.17 -0.01 -0.09 -0.04 0.88 0.57 1z4iA1 CYS 129 H -0.05 0.50 0.05 -0.55 8.50 8.45 1z4iA1 CYS 129 HA -0.05 0.34 0.94 -0.75 4.58 5.06 1z4iA1 CYS 129 HB2 -0.06 0.03 -0.17 -0.04 2.97 2.74 1z4iA1 CYS 129 HB3 -0.12 -0.07 -0.04 -0.04 2.97 2.69 1z4iA1 THR 130 H -0.07 0.73 0.37 -0.55 8.28 8.76 1z4iA1 THR 130 HA -0.11 0.03 0.97 -0.75 4.39 4.52 1z4iA1 THR 130 HB -0.11 -0.04 -0.22 -0.04 4.32 3.91 1z4iA1 THR 130 HG23 -0.11 0.04 -0.11 -0.04 1.22 0.99 1z4iA1 SER 131 H -0.11 0.08 0.18 -0.55 8.46 8.07 1z4iA1 SER 131 HA -0.05 0.26 0.81 -0.75 4.49 4.76 1z4iA1 SER 131 HB2 -0.09 -0.12 0.17 -0.04 3.95 3.88 1z4iA1 SER 131 HB3 -0.04 0.05 0.07 -0.04 3.93 3.98 1z4iA1 PRO 132 HA -0.14 0.02 0.56 -0.51 4.44 4.37 1z4iA1 PRO 132 HB2 0.03 0.14 -0.01 -0.04 2.28 2.41 1z4iA1 PRO 132 HB3 -0.03 -0.03 -0.00 -0.04 2.02 1.92 1z4iA1 PRO 132 HG2 0.04 0.07 -0.07 -0.04 2.03 2.03 1z4iA1 PRO 132 HG3 0.02 0.04 -0.04 -0.04 2.03 2.02 1z4iA1 PRO 132 HD2 -0.01 0.04 -0.02 -0.04 3.68 3.65 1z4iA1 PRO 132 HD3 -0.03 0.18 0.05 -0.04 3.65 3.81 1z4iA1 ILE 133 H -0.01 0.03 0.10 -0.55 8.25 7.83 1z4iA1 ILE 133 HA 0.12 0.13 0.61 -0.75 4.18 4.28 1z4iA1 ILE 133 HB 0.30 -0.15 0.15 -0.04 1.89 2.14 1z4iA1 ILE 133 HG12 0.20 -0.08 0.10 -0.04 1.49 1.66 1z4iA1 ILE 133 HG13 0.22 0.17 -0.15 -0.04 1.21 1.40 1z4iA1 ILE 133 HG23 0.18 0.01 0.03 -0.04 0.93 1.12 1z4iA1 ILE 133 HD13 0.56 -0.01 -0.02 -0.04 0.88 1.37 1z4iA1 LYS 134 H 0.20 0.09 0.12 -0.55 8.42 8.27 1z4iA1 LYS 134 HA 0.16 0.14 0.28 -0.75 4.32 4.14 1z4iA1 LYS 134 HB2 0.15 -0.05 0.13 -0.04 1.87 2.06 1z4iA1 LYS 134 HB3 0.13 0.04 0.02 -0.04 1.79 1.93 1z4iA1 LYS 134 HG2 0.12 0.05 0.02 -0.04 1.46 1.60 1z4iA1 LYS 134 HG3 0.15 -0.03 0.04 -0.04 1.46 1.58 1z4iA1 LYS 134 HD2 0.13 -0.03 0.03 -0.04 1.69 1.78 1z4iA1 LYS 134 HD3 0.09 0.02 0.01 -0.04 1.68 1.76 1z4iA1 LYS 134 HE2 0.07 0.03 0.00 -0.04 2.99 3.05 1z4iA1 LYS 134 HE3 0.12 0.01 0.01 -0.04 2.99 3.08 1z4iA1 MET 135 H 0.16 0.02 -0.10 -0.55 8.47 8.01 1z4iA1 MET 135 HA -0.14 0.10 0.61 -0.75 4.52 4.34 1z4iA1 MET 135 HB2 0.07 -0.00 0.10 -0.04 2.15 2.28 1z4iA1 MET 135 HB3 0.11 0.01 0.14 -0.04 2.03 2.25 1z4iA1 MET 135 HG2 -0.13 0.04 0.05 -0.04 2.63 2.55 1z4iA1 MET 135 HG3 -0.01 0.07 0.03 -0.04 2.56 2.61 1z4iA1 MET 135 HE3 0.04 -0.01 0.04 -0.04 2.10 2.13 1z4iA1 PHE 136 H -0.82 0.19 0.18 -0.55 8.34 7.33 1z4iA1 PHE 136 HA 0.05 0.12 0.36 -0.75 4.62 4.40 1z4iA1 PHE 136 HB2 0.03 -0.02 0.11 -0.04 3.15 3.23 1z4iA1 PHE 136 HB3 0.04 0.14 -0.06 -0.04 3.06 3.14 1z4iA1 PHE 136 HD2 0.01 0.14 -0.04 -0.04 7.28 7.36 1z4iA1 PHE 136 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 1z4iA1 PHE 136 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 1z4iA1 LYS 137 H -0.31 0.09 -0.14 -0.55 8.42 7.50 1z4iA1 LYS 137 HA -0.11 0.12 0.40 -0.75 4.32 3.99 1z4iA1 LYS 137 HB2 -0.45 -0.01 0.10 -0.04 1.87 1.47 1z4iA1 LYS 137 HB3 -1.08 0.00 0.04 -0.04 1.79 0.71 1z4iA1 LYS 137 HG2 -0.48 0.02 -0.01 -0.04 1.46 0.95 1z4iA1 LYS 137 HG3 -0.54 0.01 -0.13 -0.04 1.46 0.76 1z4iA1 LYS 137 HD2 -0.11 0.01 0.10 -0.04 1.69 1.65 1z4iA1 LYS 137 HD3 -0.16 -0.00 0.03 -0.04 1.68 1.51 1z4iA1 LYS 137 HE2 -0.02 0.02 0.03 -0.04 2.99 2.97 1z4iA1 LYS 137 HE3 -0.04 0.01 0.01 -0.04 2.99 2.94 1z4iA1 TYR 138 H -0.05 0.03 -0.13 -0.55 8.29 7.60 1z4iA1 TYR 138 HA 0.24 0.26 0.88 -0.75 4.56 5.18 1z4iA1 TYR 138 HB2 0.29 0.09 -0.08 -0.04 3.06 3.31 1z4iA1 TYR 138 HB3 0.28 -0.10 0.04 -0.04 2.98 3.15 1z4iA1 TYR 138 HD2 0.16 0.12 -0.14 -0.04 7.15 7.25 1z4iA1 TYR 138 HE2 0.06 0.12 0.02 -0.04 6.85 7.02 1z4iA1 CYS 139 H 0.23 0.11 -0.02 -0.55 8.50 8.27 1z4iA1 CYS 139 HA 0.18 -0.01 0.11 -0.75 4.58 4.10 1z4iA1 CYS 139 HB2 0.14 0.08 0.13 -0.04 2.97 3.27 1z4iA1 CYS 139 HB3 0.08 0.13 0.18 -0.04 2.97 3.33 1z4iA1 PRO 140 HA 0.12 0.05 0.46 -0.51 4.44 4.56 1z4iA1 PRO 140 HB2 0.18 0.06 0.05 -0.04 2.28 2.53 1z4iA1 PRO 140 HB3 0.18 0.07 0.07 -0.04 2.02 2.29 1z4iA1 PRO 140 HG2 0.16 0.14 0.06 -0.04 2.03 2.34 1z4iA1 PRO 140 HG3 0.10 0.04 0.04 -0.04 2.03 2.17 1z4iA1 PRO 140 HD2 0.19 0.23 -0.13 -0.04 3.68 3.94 1z4iA1 PRO 140 HD3 0.12 0.07 0.13 -0.04 3.65 3.92 1z4iA1 TYR 141 H 0.31 0.20 -0.28 -0.55 8.29 7.96 1z4iA1 TYR 141 HA 0.16 0.05 0.33 -0.75 4.56 4.35 1z4iA1 TYR 141 HB2 0.10 0.04 0.07 -0.04 3.06 3.23 1z4iA1 TYR 141 HB3 0.16 0.09 0.09 -0.04 2.98 3.28 1z4iA1 TYR 141 HD2 0.11 -0.00 0.01 -0.04 7.15 7.22 1z4iA1 TYR 141 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.78 1z4iA1 GLU 142 H 0.22 0.64 -0.09 -0.55 8.60 8.81 1z4iA1 GLU 142 HA -0.22 0.04 0.40 -0.75 4.29 3.76 1z4iA1 GLU 142 HB2 0.33 0.06 0.04 -0.04 2.09 2.47 1z4iA1 GLU 142 HB3 0.38 -0.09 -0.04 -0.04 1.99 2.20 1z4iA1 GLU 142 HG2 0.15 0.05 0.04 -0.04 2.34 2.53 1z4iA1 GLU 142 HG3 0.39 0.19 0.08 -0.04 2.34 2.96 1z4iA1 LYS 143 H 0.11 0.54 -0.26 -0.55 8.42 8.26 1z4iA1 LYS 143 HA 0.11 0.01 0.38 -0.75 4.32 4.08 1z4iA1 LYS 143 HB2 -0.01 0.19 0.17 -0.04 1.87 2.17 1z4iA1 LYS 143 HB3 -0.09 -0.03 -0.03 -0.04 1.79 1.60 1z4iA1 LYS 143 HG2 -0.14 -0.06 -0.04 -0.04 1.46 1.18 1z4iA1 LYS 143 HG3 -0.20 0.06 -0.01 -0.04 1.46 1.26 1z4iA1 LYS 143 HD2 -0.20 -0.00 -0.19 -0.04 1.69 1.25 1z4iA1 LYS 143 HD3 -0.17 -0.01 -0.13 -0.04 1.68 1.34 1z4iA1 LYS 143 HE2 -0.94 -0.03 -0.05 -0.04 2.99 1.92 1z4iA1 LYS 143 HE3 -0.37 0.04 -0.14 -0.04 2.99 2.48 1z4iA1 TYR 144 H 0.27 0.55 -0.02 -0.55 8.29 8.54 1z4iA1 TYR 144 HA 0.12 0.04 0.43 -0.75 4.56 4.40 1z4iA1 TYR 144 HB2 0.06 0.11 0.17 -0.04 3.06 3.36 1z4iA1 TYR 144 HB3 0.08 -0.02 0.01 -0.04 2.98 3.00 1z4iA1 TYR 144 HD2 0.08 0.16 0.02 -0.04 7.15 7.36 1z4iA1 TYR 144 HE2 0.05 0.02 -0.01 -0.04 6.85 6.87 1z4iA1 ALA 145 H 0.03 0.52 -0.17 -0.55 8.40 8.24 1z4iA1 ALA 145 HA 0.10 -0.00 0.33 -0.75 4.34 4.01 1z4iA1 ALA 145 HB3 -0.20 0.01 0.09 -0.04 1.41 1.26 1z4iA1 TRP 146 H 0.46 0.54 -0.24 -0.55 7.97 8.18 1z4iA1 TRP 146 HA 0.09 0.06 0.45 -0.75 4.62 4.46 1z4iA1 TRP 146 HB2 0.17 0.11 0.10 -0.04 3.23 3.57 1z4iA1 TRP 146 HB3 0.13 0.02 0.13 -0.04 3.23 3.47 1z4iA1 TRP 146 HD1 -0.15 0.29 0.11 -0.04 7.22 7.43 1z4iA1 TRP 146 HE1 -0.05 0.64 -0.02 -0.04 10.20 10.72 1z4iA1 TRP 146 HE3 0.18 0.06 -0.35 -0.04 7.59 7.44 1z4iA1 TRP 146 HZ2 -0.31 -0.04 -0.33 -0.04 7.44 6.72 1z4iA1 TRP 146 HZ3 0.20 -0.00 -0.15 -0.04 7.13 7.13 1z4iA1 TRP 146 HH2 -0.19 0.05 -0.23 -0.04 7.19 6.78 1z4iA1 VAL 147 H 0.41 0.55 -0.14 -0.55 8.24 8.51 1z4iA1 VAL 147 HA 0.53 -0.02 0.24 -0.75 4.13 4.13 1z4iA1 VAL 147 HB 0.21 0.11 0.11 -0.04 2.12 2.50 1z4iA1 VAL 147 HG13 0.28 0.01 -0.26 -0.04 0.97 0.95 1z4iA1 VAL 147 HG23 0.27 0.02 -0.03 -0.04 0.95 1.17 1z4iA1 GLU 148 H 0.18 0.57 -0.18 -0.55 8.60 8.64 1z4iA1 GLU 148 HA 0.11 0.05 0.15 -0.75 4.29 3.85 1z4iA1 GLU 148 HB2 0.12 0.00 0.01 -0.04 2.09 2.19 1z4iA1 GLU 148 HB3 0.09 0.12 0.08 -0.04 1.99 2.24 1z4iA1 GLU 148 HG2 0.02 0.03 -0.27 -0.04 2.34 2.08 1z4iA1 GLU 148 HG3 0.06 -0.10 -0.08 -0.04 2.34 2.18 1z4iA1 LYS 149 H -0.04 0.52 -0.22 -0.55 8.42 8.12 1z4iA1 LYS 149 HA -0.22 -0.02 0.39 -0.75 4.32 3.71 1z4iA1 LYS 149 HB2 -0.12 0.00 0.14 -0.04 1.87 1.85 1z4iA1 LYS 149 HB3 -0.58 0.17 0.25 -0.04 1.79 1.59 1z4iA1 LYS 149 HG2 -1.48 -0.00 -0.14 -0.04 1.46 -0.20 1z4iA1 LYS 149 HG3 -0.49 -0.06 0.04 -0.04 1.46 0.91 1z4iA1 LYS 149 HD2 -0.26 -0.05 0.01 -0.04 1.69 1.35 1z4iA1 LYS 149 HD3 -0.83 0.08 0.04 -0.04 1.68 0.92 1z4iA1 LYS 149 HE2 -0.72 0.01 -0.00 -0.04 2.99 2.23 1z4iA1 LYS 149 HE3 -0.48 -0.04 -0.01 -0.04 2.99 2.42 1z4iA1 TYR 150 H -0.39 0.49 -0.08 -0.55 8.29 7.77 1z4iA1 TYR 150 HA -0.54 0.12 0.60 -0.75 4.56 3.99 1z4iA1 TYR 150 HB2 -1.04 0.08 0.08 -0.04 3.06 2.13 1z4iA1 TYR 150 HB3 -1.17 -0.10 0.04 -0.04 2.98 1.71 1z4iA1 TYR 150 HD2 -1.51 0.05 0.03 -0.04 7.15 5.68 1z4iA1 TYR 150 HE2 -0.78 0.05 0.03 -0.04 6.85 6.10 1z4iA1 PHE 151 H -0.06 0.56 0.01 -0.55 8.34 8.30 1z4iA1 PHE 151 HA -0.23 0.15 0.97 -0.75 4.62 4.76 1z4iA1 PHE 151 HB2 -0.16 0.14 0.03 -0.04 3.15 3.12 1z4iA1 PHE 151 HB3 -0.68 -0.06 0.08 -0.04 3.06 2.36 1z4iA1 PHE 151 HD2 -0.37 0.04 0.00 -0.04 7.28 6.91 1z4iA1 PHE 151 HE2 -0.16 -0.02 -0.03 -0.04 7.38 7.13 1z4iA1 PHE 151 HZ -0.26 -0.05 -0.10 -0.04 7.32 6.87 1z4iA1 GLY 152 H 0.00 0.33 -0.01 -0.55 8.43 8.21 1z4iA1 GLY 152 HA2 0.01 0.15 0.41 -0.51 4.01 4.06 1z4iA1 GLY 152 HA3 0.05 0.09 0.61 -0.51 4.01 4.24 1z4iA1 PRO 153 HA 0.09 0.05 0.42 -0.51 4.44 4.49 1z4iA1 PRO 153 HB2 0.04 0.02 0.06 -0.04 2.28 2.37 1z4iA1 PRO 153 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 1z4iA1 PRO 153 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 1z4iA1 PRO 153 HG3 0.03 0.05 0.11 -0.04 2.03 2.18 1z4iA1 PRO 153 HD2 0.03 0.11 0.23 -0.04 3.68 4.00 1z4iA1 PRO 153 HD3 0.02 0.21 0.23 -0.04 3.65 4.06 1z4iA1 ASP 154 H 0.08 0.16 -0.17 -0.55 8.40 7.91 1z4iA1 ASP 154 HA 0.04 0.05 0.34 -0.75 4.63 4.31 1z4iA1 ASP 154 HB2 0.08 0.06 0.04 -0.04 2.71 2.85 1z4iA1 ASP 154 HB3 0.03 0.04 0.03 -0.04 2.70 2.77 1z4iA1 PHE 155 H 0.23 0.43 -0.50 -0.55 8.34 7.94 1z4iA1 PHE 155 HA -0.06 0.12 0.50 -0.75 4.62 4.43 1z4iA1 PHE 155 HB2 0.06 0.19 -0.09 -0.04 3.15 3.28 1z4iA1 PHE 155 HB3 0.04 -0.01 -0.16 -0.04 3.06 2.90 1z4iA1 PHE 155 HD2 -0.15 -0.02 -0.05 -0.04 7.28 7.01 1z4iA1 PHE 155 HE2 -0.30 -0.02 -0.06 -0.04 7.38 6.96 1z4iA1 PHE 155 HZ -0.32 0.00 -0.06 -0.04 7.32 6.89 1z4iA1 LEU 156 H 0.12 0.46 -0.29 -0.55 8.37 8.11 1z4iA1 LEU 156 HA 0.13 0.01 0.31 -0.75 4.35 4.04 1z4iA1 LEU 156 HB2 0.11 0.10 0.12 -0.04 1.64 1.93 1z4iA1 LEU 156 HB3 0.23 -0.06 0.06 -0.04 1.64 1.83 1z4iA1 LEU 156 HG 0.15 0.08 0.07 -0.04 1.64 1.89 1z4iA1 LEU 156 HD13 0.13 -0.01 0.04 -0.04 0.93 1.04 1z4iA1 LEU 156 HD23 0.26 -0.03 -0.00 -0.04 0.89 1.07 1z4iA1 GLU 157 H -0.01 0.26 -0.32 -0.55 8.60 7.98 1z4iA1 GLU 157 HA 0.03 0.01 0.38 -0.75 4.29 3.96 1z4iA1 GLU 157 HB2 -0.12 0.16 -0.00 -0.04 2.09 2.08 1z4iA1 GLU 157 HB3 -0.06 -0.01 -0.01 -0.04 1.99 1.87 1z4iA1 GLU 157 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 1z4iA1 GLU 157 HG3 0.00 -0.06 0.05 -0.04 2.34 2.29 1z4iA1 GLN 158 H -0.22 0.46 -0.54 -0.55 8.47 7.63 1z4iA1 GLN 158 HA -0.31 0.14 0.75 -0.75 4.36 4.18 1z4iA1 GLN 158 HB2 -0.75 0.06 0.13 -0.04 2.15 1.55 1z4iA1 GLN 158 HB3 -0.72 0.04 0.37 -0.04 2.02 1.67 1z4iA1 GLN 158 HG2 -0.78 -0.03 0.05 -0.04 2.40 1.59 1z4iA1 GLN 158 HG3 -1.37 -0.00 0.11 -0.04 2.39 1.08 1z4iA1 GLN 158 HE21 -1.00 -0.09 -0.03 -0.04 6.97 5.81 1z4iA1 GLN 158 HE22 -1.25 0.44 0.12 -0.04 7.69 6.96 1z4iA1 ILE 159 H 0.00 0.40 -0.19 -0.55 8.25 7.92 1z4iA1 ILE 159 HA -0.02 0.14 0.67 -0.75 4.18 4.22 1z4iA1 ILE 159 HB -0.08 0.10 0.16 -0.04 1.89 2.04 1z4iA1 ILE 159 HG12 -0.08 -0.05 -0.06 -0.04 1.49 1.26 1z4iA1 ILE 159 HG13 -0.02 0.06 -0.04 -0.04 1.21 1.17 1z4iA1 ILE 159 HG23 -0.33 -0.05 -0.21 -0.04 0.93 0.30 1z4iA1 ILE 159 HD13 -0.24 -0.02 -0.01 -0.04 0.88 0.57 1z4iA1 VAL 160 H 0.01 0.82 0.37 -0.55 8.24 8.89 1z4iA1 VAL 160 HA 0.03 0.15 0.76 -0.75 4.13 4.32 1z4iA1 VAL 160 HB -0.02 -0.08 0.10 -0.04 2.12 2.09 1z4iA1 VAL 160 HG13 -0.03 -0.02 -0.18 -0.04 0.97 0.71 1z4iA1 VAL 160 HG23 0.00 0.04 -0.19 -0.04 0.95 0.76 1z4iA1 LEU 161 H 0.03 0.21 0.05 -0.55 8.37 8.11 1z4iA1 LEU 161 HA -0.03 0.34 1.13 -0.75 4.35 5.03 1z4iA1 LEU 161 HB2 0.05 -0.01 0.17 -0.04 1.64 1.81 1z4iA1 LEU 161 HB3 0.01 -0.02 0.04 -0.04 1.64 1.64 1z4iA1 LEU 161 HG 0.07 0.03 -0.05 -0.04 1.64 1.64 1z4iA1 LEU 161 HD13 0.16 -0.01 -0.00 -0.04 0.93 1.03 1z4iA1 LEU 161 HD23 -0.11 0.00 -0.15 -0.04 0.89 0.58 1z4iA1 THR 162 H -0.03 0.71 0.27 -0.55 8.28 8.68 1z4iA1 THR 162 HA -0.00 0.07 0.57 -0.75 4.39 4.27 1z4iA1 THR 162 HB -0.01 0.16 -0.25 -0.04 4.32 4.18 1z4iA1 THR 162 HG23 -0.03 0.01 -0.36 -0.04 1.22 0.80 1z4iA1 ARG 163 H 0.01 0.17 0.12 -0.55 8.46 8.21 1z4iA1 ARG 163 HA -0.01 0.15 0.82 -0.75 4.34 4.55 1z4iA1 ARG 163 HB2 0.02 -0.00 0.10 -0.04 1.90 1.98 1z4iA1 ARG 163 HB3 0.03 0.01 0.08 -0.04 1.80 1.88 1z4iA1 ARG 163 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.59 1z4iA1 ARG 163 HG3 0.04 0.01 -0.01 -0.04 1.67 1.67 1z4iA1 ARG 163 HD2 0.08 -0.05 0.04 -0.04 3.22 3.24 1z4iA1 ARG 163 HD3 0.07 0.24 -0.02 -0.04 3.22 3.47 1z4iA1 ASP 164 H 0.00 0.12 -0.16 -0.55 8.40 7.82 1z4iA1 ASP 164 HA 0.02 0.22 0.87 -0.75 4.63 4.99 1z4iA1 ASP 164 HB2 0.02 0.05 -0.01 -0.04 2.71 2.73 1z4iA1 ASP 164 HB3 0.02 0.05 0.14 -0.04 2.70 2.86 1z4iA1 LYS 165 H 0.02 0.28 -0.03 -0.55 8.42 8.14 1z4iA1 LYS 165 HA 0.05 0.16 0.52 -0.75 4.32 4.29 1z4iA1 LYS 165 HB2 -0.02 0.03 -0.08 -0.04 1.87 1.75 1z4iA1 LYS 165 HB3 -0.15 0.06 -0.05 -0.04 1.79 1.61 1z4iA1 LYS 165 HG2 -0.09 0.00 -0.30 -0.04 1.46 1.03 1z4iA1 LYS 165 HG3 -0.11 0.02 -0.14 -0.04 1.46 1.19 1z4iA1 LYS 165 HD2 -0.33 0.00 -0.12 -0.04 1.69 1.21 1z4iA1 LYS 165 HD3 -0.20 0.04 -0.19 -0.04 1.68 1.28 1z4iA1 LYS 165 HE2 -0.19 0.00 -0.04 -0.04 2.99 2.72 1z4iA1 LYS 165 HE3 -0.16 0.00 -0.10 -0.04 2.99 2.69 1z4iA1 THR 166 H 0.16 0.03 -0.26 -0.55 8.28 7.66 1z4iA1 THR 166 HA 0.33 0.20 0.29 -0.75 4.39 4.46 1z4iA1 THR 166 HB -0.11 0.22 0.02 -0.04 4.32 4.41 1z4iA1 THR 166 HG23 0.16 0.02 -0.27 -0.04 1.22 1.09 1z4iA1 VAL 167 H 0.07 0.06 -0.56 -0.55 8.24 7.26 1z4iA1 VAL 167 HA -0.02 0.19 0.64 -0.75 4.13 4.19 1z4iA1 VAL 167 HB -0.01 0.04 0.09 -0.04 2.12 2.20 1z4iA1 VAL 167 HG13 -0.00 -0.04 -0.12 -0.04 0.97 0.77 1z4iA1 VAL 167 HG23 0.01 0.03 -0.10 -0.04 0.95 0.85 1z4iA1 VAL 168 H 0.16 0.36 -0.44 -0.55 8.24 7.77 1z4iA1 VAL 168 HA 0.00 0.11 0.81 -0.75 4.13 4.30 1z4iA1 VAL 168 HB 0.11 0.06 0.03 -0.04 2.12 2.28 1z4iA1 VAL 168 HG13 -0.08 0.02 -0.13 -0.04 0.97 0.74 1z4iA1 VAL 168 HG23 0.00 -0.02 -0.12 -0.04 0.95 0.77 1z4iA1 SER 169 H -0.02 0.15 0.07 -0.55 8.46 8.12 1z4iA1 SER 169 HA 0.04 0.07 0.68 -0.75 4.49 4.54 1z4iA1 SER 169 HB2 -0.02 0.04 0.00 -0.04 3.95 3.93 1z4iA1 SER 169 HB3 -0.04 0.01 -0.01 -0.04 3.93 3.85 1z4iA1 ALA 170 H 0.14 0.30 0.10 -0.55 8.40 8.39 1z4iA1 ALA 170 HA 0.08 0.07 0.31 -0.75 4.34 4.05 1z4iA1 ALA 170 HB3 0.14 0.06 -0.19 -0.04 1.41 1.38 1z4iA1 ASP 171 H 0.11 0.44 0.32 -0.55 8.40 8.72 1z4iA1 ASP 171 HA 0.11 0.20 0.79 -0.75 4.63 4.98 1z4iA1 ASP 171 HB2 0.09 0.08 0.22 -0.04 2.71 3.06 1z4iA1 ASP 171 HB3 0.08 0.04 0.12 -0.04 2.70 2.90 1z4iA1 LEU 172 H 0.13 0.33 0.24 -0.55 8.37 8.53 1z4iA1 LEU 172 HA 0.16 0.30 0.99 -0.75 4.35 5.04 1z4iA1 LEU 172 HB2 0.10 -0.05 0.08 -0.04 1.64 1.72 1z4iA1 LEU 172 HB3 0.08 -0.02 -0.10 -0.04 1.64 1.56 1z4iA1 LEU 172 HG 0.10 0.03 -0.36 -0.04 1.64 1.37 1z4iA1 LEU 172 HD13 0.11 -0.00 -0.17 -0.04 0.93 0.83 1z4iA1 LEU 172 HD23 0.09 0.03 -0.01 -0.04 0.89 0.96 1z4iA1 LEU 173 H 0.01 0.72 0.21 -0.55 8.37 8.77 1z4iA1 LEU 173 HA -0.25 0.21 0.83 -0.75 4.35 4.39 1z4iA1 LEU 173 HB2 -1.26 0.02 -0.13 -0.04 1.64 0.23 1z4iA1 LEU 173 HB3 -0.82 0.00 -0.00 -0.04 1.64 0.78 1z4iA1 LEU 173 HG -0.65 -0.03 -0.40 -0.04 1.64 0.52 1z4iA1 LEU 173 HD13 -0.45 0.01 -0.15 -0.04 0.93 0.30 1z4iA1 LEU 173 HD23 -1.55 -0.00 -0.15 -0.04 0.89 -0.85 1z4iA1 ILE 174 H -0.09 0.70 0.29 -0.55 8.25 8.60 1z4iA1 ILE 174 HA 0.02 0.34 0.93 -0.75 4.18 4.71 1z4iA1 ILE 174 HB 0.02 -0.02 0.25 -0.04 1.89 2.10 1z4iA1 ILE 174 HG12 0.03 0.03 -0.10 -0.04 1.49 1.41 1z4iA1 ILE 174 HG13 0.04 -0.01 -0.19 -0.04 1.21 1.00 1z4iA1 ILE 174 HG23 -0.09 -0.02 -0.13 -0.04 0.93 0.65 1z4iA1 ILE 174 HD13 0.13 -0.01 -0.10 -0.04 0.88 0.86 1z4iA1 ASP 175 H 0.08 0.63 0.28 -0.55 8.40 8.84 1z4iA1 ASP 175 HA -0.09 0.01 0.80 -0.75 4.63 4.60 1z4iA1 ASP 175 HB2 -0.34 0.02 -0.54 -0.04 2.71 1.81 1z4iA1 ASP 175 HB3 -0.40 0.14 -0.10 -0.04 2.70 2.31 1z4iA1 ASP 176 H 0.02 0.13 0.08 -0.55 8.40 8.09 1z4iA1 ASP 176 HA 0.11 0.27 0.62 -0.75 4.63 4.88 1z4iA1 ASP 176 HB2 0.13 -0.06 0.08 -0.04 2.71 2.81 1z4iA1 ASP 176 HB3 0.19 0.15 -0.02 -0.04 2.70 2.97 1z4iA1 ARG 177 H -0.03 0.01 -0.30 -0.55 8.46 7.59 1z4iA1 ARG 177 HA 0.07 0.09 0.61 -0.75 4.34 4.35 1z4iA1 ARG 177 HB2 -0.57 -0.06 0.03 -0.04 1.90 1.26 1z4iA1 ARG 177 HB3 -0.35 0.03 -0.03 -0.04 1.80 1.41 1z4iA1 ARG 177 HG2 -0.38 0.02 -0.29 -0.04 1.67 0.97 1z4iA1 ARG 177 HG3 -0.85 -0.08 0.04 -0.04 1.67 0.73 1z4iA1 ARG 177 HD2 -2.42 -0.07 0.01 -0.04 3.22 0.69 1z4iA1 ARG 177 HD3 -0.73 0.01 -0.00 -0.04 3.22 2.46 1z4iA1 PRO 178 HA 0.07 0.15 0.33 -0.51 4.44 4.48 1z4iA1 PRO 178 HB2 0.05 -0.02 0.04 -0.04 2.28 2.31 1z4iA1 PRO 178 HB3 0.03 0.08 0.05 -0.04 2.02 2.14 1z4iA1 PRO 178 HG2 0.10 -0.03 0.09 -0.04 2.03 2.15 1z4iA1 PRO 178 HG3 0.07 0.12 0.05 -0.04 2.03 2.23 1z4iA1 PRO 178 HD2 0.04 -0.05 0.21 -0.04 3.68 3.84 1z4iA1 PRO 178 HD3 0.21 0.27 0.30 -0.04 3.65 4.39 1z4iA1 ASP 179 H -0.03 0.05 -0.16 -0.55 8.40 7.71 1z4iA1 ASP 179 HA 0.06 0.19 0.59 -0.75 4.63 4.72 1z4iA1 ASP 179 HB2 0.04 0.04 0.01 -0.04 2.71 2.75 1z4iA1 ASP 179 HB3 0.05 0.02 0.00 -0.04 2.70 2.73 1z4iA1 ILE 180 H 0.10 0.34 0.06 -0.55 8.25 8.21 1z4iA1 ILE 180 HA -0.07 0.10 0.89 -0.75 4.18 4.35 1z4iA1 ILE 180 HB 0.03 0.07 0.09 -0.04 1.89 2.04 1z4iA1 ILE 180 HG12 -0.31 -0.08 -0.14 -0.04 1.49 0.93 1z4iA1 ILE 180 HG13 -0.17 0.03 -0.59 -0.04 1.21 0.44 1z4iA1 ILE 180 HG23 -0.09 -0.02 -0.16 -0.04 0.93 0.63 1z4iA1 ILE 180 HD13 -0.98 -0.01 -0.13 -0.04 0.88 -0.27 1z4iA1 THR 181 H 0.02 0.22 0.07 -0.55 8.28 8.04 1z4iA1 THR 181 HA 0.07 0.29 0.83 -0.75 4.39 4.83 1z4iA1 THR 181 HB 0.03 0.01 0.09 -0.04 4.32 4.41 1z4iA1 THR 181 HG23 0.05 0.00 -0.25 -0.04 1.22 0.98 1z4iA1 GLY 182 H 0.02 0.42 0.11 -0.55 8.43 8.43 1z4iA1 GLY 182 HA2 0.03 0.09 0.32 -0.51 4.01 3.93 1z4iA1 GLY 182 HA3 0.03 -0.09 0.46 -0.51 4.01 3.90 1z4iA1 ALA 183 H 0.01 0.07 0.06 -0.55 8.40 8.00 1z4iA1 ALA 183 HA -0.00 0.12 0.22 -0.75 4.34 3.92 1z4iA1 ALA 183 HB3 -0.00 0.01 0.02 -0.04 1.41 1.39 1z4iA1 GLU 184 H -0.02 -0.05 -0.33 -0.55 8.60 7.65 1z4iA1 GLU 184 HA -0.05 0.23 0.81 -0.75 4.29 4.52 1z4iA1 GLU 184 HB2 -0.07 -0.02 -0.16 -0.04 2.09 1.80 1z4iA1 GLU 184 HB3 -0.10 -0.06 -0.16 -0.04 1.99 1.64 1z4iA1 GLU 184 HG2 -0.16 0.11 -0.19 -0.04 2.34 2.06 1z4iA1 GLU 184 HG3 -0.19 -0.11 -0.62 -0.04 2.34 1.39 1z4iA1 PRO 185 HA -0.05 0.08 0.49 -0.51 4.44 4.45 1z4iA1 PRO 185 HB2 -0.04 0.03 0.02 -0.04 2.28 2.24 1z4iA1 PRO 185 HB3 -0.03 0.00 0.08 -0.04 2.02 2.03 1z4iA1 PRO 185 HG2 -0.05 0.03 0.05 -0.04 2.03 2.01 1z4iA1 PRO 185 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 1z4iA1 PRO 185 HD2 -0.05 0.06 0.24 -0.04 3.68 3.89 1z4iA1 PRO 185 HD3 -0.04 0.27 0.13 -0.04 3.65 3.97 1z4iA1 THR 186 H -0.11 0.04 -0.37 -0.55 8.28 7.29 1z4iA1 THR 186 HA -0.15 0.22 0.76 -0.75 4.39 4.47 1z4iA1 THR 186 HB -0.10 -0.06 0.08 -0.04 4.32 4.20 1z4iA1 THR 186 HG23 -0.09 0.01 -0.03 -0.04 1.22 1.07 1z4iA1 PRO 187 HA -0.53 0.06 0.36 -0.51 4.44 3.82 1z4iA1 PRO 187 HB2 -1.86 0.13 -0.04 -0.04 2.28 0.46 1z4iA1 PRO 187 HB3 -2.06 0.00 0.08 -0.04 2.02 0.00 1z4iA1 PRO 187 HG2 -0.84 0.04 0.03 -0.04 2.03 1.22 1z4iA1 PRO 187 HG3 -0.54 -0.03 0.02 -0.04 2.03 1.43 1z4iA1 PRO 187 HD2 -0.31 0.12 0.09 -0.04 3.68 3.55 1z4iA1 PRO 187 HD3 -0.24 0.19 -0.45 -0.04 3.65 3.10 1z4iA1 SER 188 H -0.45 0.09 0.18 -0.55 8.46 7.73 1z4iA1 SER 188 HA -0.18 0.15 0.60 -0.75 4.49 4.30 1z4iA1 SER 188 HB2 -0.05 0.04 0.08 -0.04 3.95 3.97 1z4iA1 SER 188 HB3 -0.11 -0.02 0.11 -0.04 3.93 3.87 1z4iA1 TRP 189 H -0.83 -0.06 -0.18 -0.55 7.97 6.35 1z4iA1 TRP 189 HA 0.01 0.29 0.44 -0.75 4.62 4.60 1z4iA1 TRP 189 HB2 0.01 -0.02 -0.49 -0.04 3.23 2.68 1z4iA1 TRP 189 HB3 -0.00 -0.07 -0.53 -0.04 3.23 2.58 1z4iA1 TRP 189 HD1 -0.04 -0.02 -0.17 -0.04 7.22 6.94 1z4iA1 TRP 189 HE1 -0.06 0.38 0.02 -0.04 10.20 10.49 1z4iA1 TRP 189 HE3 0.02 -0.03 -0.55 -0.04 7.59 6.99 1z4iA1 TRP 189 HZ2 -0.08 -0.18 -0.50 -0.04 7.44 6.64 1z4iA1 TRP 189 HZ3 0.01 0.00 -0.04 -0.04 7.13 7.06 1z4iA1 TRP 189 HH2 -0.08 0.07 -0.10 -0.04 7.19 7.04 1z4iA1 GLU 190 H 0.24 0.65 0.19 -0.55 8.60 9.14 1z4iA1 GLU 190 HA 0.24 0.12 0.76 -0.75 4.29 4.66 1z4iA1 GLU 190 HB2 0.11 0.05 0.14 -0.04 2.09 2.36 1z4iA1 GLU 190 HB3 0.13 -0.02 0.20 -0.04 1.99 2.27 1z4iA1 GLU 190 HG2 0.12 0.05 -0.36 -0.04 2.34 2.11 1z4iA1 GLU 190 HG3 0.09 0.00 0.02 -0.04 2.34 2.41 1z4iA1 HIS 191 H 0.44 0.19 0.02 -0.55 8.41 8.53 1z4iA1 HIS 191 HA -0.06 0.15 0.77 -0.75 4.63 4.73 1z4iA1 HIS 191 HB2 0.23 -0.01 0.06 -0.04 3.26 3.50 1z4iA1 HIS 191 HB3 0.13 -0.03 0.17 -0.04 3.20 3.43 1z4iA1 HIS 191 HD2 0.04 -0.01 0.00 -0.04 6.97 6.95 1z4iA1 HIS 191 HE1 -0.09 0.34 -0.06 -0.04 7.75 7.89 1z4iA1 VAL 192 H 0.14 0.66 0.32 -0.55 8.24 8.81 1z4iA1 VAL 192 HA -0.07 0.25 0.85 -0.75 4.13 4.40 1z4iA1 VAL 192 HB 0.03 -0.06 0.07 -0.04 2.12 2.11 1z4iA1 VAL 192 HG13 -0.07 -0.04 -0.38 -0.04 0.97 0.44 1z4iA1 VAL 192 HG23 0.03 0.02 -0.18 -0.04 0.95 0.78 1z4iA1 LEU 193 H -0.22 0.59 0.26 -0.55 8.37 8.46 1z4iA1 LEU 193 HA -0.05 0.30 0.70 -0.75 4.35 4.55 1z4iA1 LEU 193 HB2 -0.33 0.03 -0.00 -0.04 1.64 1.30 1z4iA1 LEU 193 HB3 -0.17 -0.04 0.03 -0.04 1.64 1.42 1z4iA1 LEU 193 HG -0.08 0.02 -0.41 -0.04 1.64 1.12 1z4iA1 LEU 193 HD13 -0.00 0.08 -0.28 -0.04 0.93 0.69 1z4iA1 LEU 193 HD23 -0.08 -0.02 -0.13 -0.04 0.89 0.62 1z4iA1 PHE 194 H 0.12 0.34 -0.07 -0.55 8.34 8.18 1z4iA1 PHE 194 HA -0.22 0.23 0.70 -0.75 4.62 4.58 1z4iA1 PHE 194 HB2 -0.18 -0.07 -0.15 -0.04 3.15 2.71 1z4iA1 PHE 194 HB3 -0.10 -0.10 -0.19 -0.04 3.06 2.63 1z4iA1 PHE 194 HD2 -0.36 0.01 -0.16 -0.04 7.28 6.73 1z4iA1 PHE 194 HE2 -0.95 -0.05 -0.13 -0.04 7.38 6.21 1z4iA1 PHE 194 HZ -0.43 -0.17 -0.01 -0.04 7.32 6.67 1z4iA1 THR 195 H -0.65 0.46 0.18 -0.55 8.28 7.73 1z4iA1 THR 195 HA -0.18 0.01 0.28 -0.75 4.39 3.75 1z4iA1 THR 195 HB -0.32 0.25 0.19 -0.04 4.32 4.39 1z4iA1 THR 195 HG23 -0.13 -0.04 -0.10 -0.04 1.22 0.91 1z4iA1 ALA 196 H -0.19 0.22 0.21 -0.55 8.40 8.09 1z4iA1 ALA 196 HA -0.03 0.13 0.57 -0.75 4.34 4.26 1z4iA1 ALA 196 HB3 -0.18 0.03 0.07 -0.04 1.41 1.29 1z4iA1 CYS 197 H 0.02 0.14 0.14 -0.55 8.50 8.24 1z4iA1 CYS 197 HA -0.01 0.10 0.42 -0.75 4.58 4.33 1z4iA1 CYS 197 HB2 0.09 0.46 0.12 -0.04 2.97 3.60 1z4iA1 CYS 197 HB3 0.07 -0.08 0.10 -0.04 2.97 3.02 1z4iA1 HIS 198 H -0.05 -0.01 -0.30 -0.55 8.41 7.50 1z4iA1 HIS 198 HA 0.07 0.35 -0.21 -0.75 4.63 4.09 1z4iA1 HIS 198 HB2 0.05 0.09 -0.37 -0.04 3.26 2.99 1z4iA1 HIS 198 HB3 0.03 -0.04 -0.15 -0.04 3.20 3.00 1z4iA1 HIS 198 HD2 0.01 -0.10 -0.02 -0.04 6.97 6.81 1z4iA1 HIS 198 HE1 0.13 0.26 -0.10 -0.04 7.75 7.99 1z4iA1 ASN 199 H -0.35 0.28 -0.34 -0.55 8.53 7.58 1z4iA1 ASN 199 HA 0.01 0.16 1.02 -0.75 4.76 5.20 1z4iA1 ASN 199 HB2 -0.04 0.02 0.11 -0.04 2.88 2.93 1z4iA1 ASN 199 HB3 -0.11 -0.03 -0.05 -0.04 2.79 2.55 1z4iA1 ASN 199 HD21 -0.12 0.42 0.11 -0.04 7.03 7.40 1z4iA1 ASN 199 HD22 -0.10 0.39 0.12 -0.04 7.74 8.11 1z4iA1 GLN 200 H -0.11 0.40 -0.03 -0.55 8.47 8.19 1z4iA1 GLN 200 HA -0.14 0.03 0.16 -0.75 4.36 3.66 1z4iA1 GLN 200 HB2 -0.22 -0.03 0.07 -0.04 2.15 1.93 1z4iA1 GLN 200 HB3 -0.15 -0.00 0.00 -0.04 2.02 1.83 1z4iA1 GLN 200 HG2 -0.16 0.27 0.13 -0.04 2.40 2.60 1z4iA1 GLN 200 HG3 -0.85 0.01 -0.18 -0.04 2.39 1.33 1z4iA1 GLN 200 HE21 -0.00 -0.10 0.01 -0.04 6.97 6.84 1z4iA1 GLN 200 HE22 0.03 0.19 0.09 -0.04 7.69 7.95 1z4iA1 HIS 201 H 0.02 0.07 -0.46 -0.55 8.41 7.50 1z4iA1 HIS 201 HA -0.01 0.16 0.61 -0.75 4.63 4.64 1z4iA1 HIS 201 HB2 0.01 0.01 -0.00 -0.04 3.26 3.24 1z4iA1 HIS 201 HB3 0.00 -0.02 0.08 -0.04 3.20 3.22 1z4iA1 HIS 201 HD2 0.01 0.14 0.00 -0.04 6.97 7.08 1z4iA1 HIS 201 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.64 1z4iA1 LEU 202 H 0.01 0.45 -0.29 -0.55 8.37 8.00 1z4iA1 LEU 202 HA 0.05 -0.02 0.21 -0.75 4.35 3.84 1z4iA1 LEU 202 HB2 0.02 0.08 0.15 -0.04 1.64 1.85 1z4iA1 LEU 202 HB3 0.00 0.01 -0.12 -0.04 1.64 1.49 1z4iA1 LEU 202 HG 0.06 -0.07 0.03 -0.04 1.64 1.61 1z4iA1 LEU 202 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1z4iA1 LEU 202 HD23 0.04 0.04 -0.02 -0.04 0.89 0.91 1z4iA1 GLN 203 H 0.03 0.09 0.18 -0.55 8.47 8.23 1z4iA1 GLN 203 HA 0.01 0.11 0.67 -0.75 4.36 4.39 1z4iA1 GLN 203 HB2 0.02 0.03 0.10 -0.04 2.15 2.26 1z4iA1 GLN 203 HB3 0.02 -0.07 0.17 -0.04 2.02 2.10 1z4iA1 GLN 203 HG2 0.01 0.06 -0.21 -0.04 2.40 2.21 1z4iA1 GLN 203 HG3 0.01 0.03 0.05 -0.04 2.39 2.44 1z4iA1 GLN 203 HE21 0.01 -0.05 -0.00 -0.04 6.97 6.89 1z4iA1 GLN 203 HE22 0.00 0.07 -0.00 -0.04 7.69 7.72 1z4iA1 LEU 204 H -0.01 0.18 0.13 -0.55 8.37 8.12 1z4iA1 LEU 204 HA -0.01 0.07 0.70 -0.75 4.35 4.36 1z4iA1 LEU 204 HB2 -0.03 0.09 -0.12 -0.04 1.64 1.54 1z4iA1 LEU 204 HB3 -0.04 0.00 -0.06 -0.04 1.64 1.51 1z4iA1 LEU 204 HG -0.04 0.10 -0.10 -0.04 1.64 1.56 1z4iA1 LEU 204 HD13 -0.09 -0.00 -0.22 -0.04 0.93 0.57 1z4iA1 LEU 204 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.67 1z4iA1 GLN 205 H -0.00 0.09 0.11 -0.55 8.47 8.12 1z4iA1 GLN 205 HA 0.00 0.13 0.61 -0.75 4.36 4.35 1z4iA1 GLN 205 HB2 0.01 0.02 0.08 -0.04 2.15 2.22 1z4iA1 GLN 205 HB3 0.01 -0.02 0.13 -0.04 2.02 2.10 1z4iA1 GLN 205 HG2 0.00 -0.07 0.08 -0.04 2.40 2.37 1z4iA1 GLN 205 HG3 0.01 0.02 -0.04 -0.04 2.39 2.33 1z4iA1 GLN 205 HE21 0.02 0.00 0.05 -0.04 6.97 7.00 1z4iA1 GLN 205 HE22 0.01 -0.01 0.09 -0.04 7.69 7.74 1z4iA1 PRO 206 HA -0.00 0.10 0.11 -0.51 4.44 4.14 1z4iA1 PRO 206 HB2 0.00 0.02 0.11 -0.04 2.28 2.37 1z4iA1 PRO 206 HB3 -0.00 0.00 0.06 -0.04 2.02 2.04 1z4iA1 PRO 206 HG2 0.00 -0.01 0.09 -0.04 2.03 2.08 1z4iA1 PRO 206 HG3 0.00 0.03 0.12 -0.04 2.03 2.14 1z4iA1 PRO 206 HD2 0.00 0.06 0.11 -0.04 3.68 3.82 1z4iA1 PRO 206 HD3 0.00 0.12 0.27 -0.04 3.65 4.00 1z4iA1 PRO 207 HA 0.00 0.02 0.42 -0.51 4.44 4.37 1z4iA1 PRO 207 HB2 0.01 0.04 -0.00 -0.04 2.28 2.29 1z4iA1 PRO 207 HB3 0.01 -0.02 0.12 -0.04 2.02 2.08 1z4iA1 PRO 207 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 1z4iA1 PRO 207 HG3 0.00 -0.01 0.05 -0.04 2.03 2.04 1z4iA1 PRO 207 HD2 0.00 0.04 -0.46 -0.04 3.68 3.21 1z4iA1 PRO 207 HD3 0.00 0.04 0.11 -0.04 3.65 3.76 1z4iA1 ARG 208 H -0.01 0.41 -0.09 -0.55 8.46 8.22 1z4iA1 ARG 208 HA -0.02 0.05 0.53 -0.75 4.34 4.14 1z4iA1 ARG 208 HB2 -0.03 0.03 0.00 -0.04 1.90 1.85 1z4iA1 ARG 208 HB3 -0.08 -0.04 0.03 -0.04 1.80 1.66 1z4iA1 ARG 208 HG2 -0.01 0.05 0.10 -0.04 1.67 1.77 1z4iA1 ARG 208 HG3 0.00 -0.05 0.07 -0.04 1.67 1.66 1z4iA1 ARG 208 HD2 -0.01 -0.08 0.09 -0.04 3.22 3.18 1z4iA1 ARG 208 HD3 -0.02 0.01 0.06 -0.04 3.22 3.23 1z4iA1 ARG 209 H -0.08 0.23 0.28 -0.55 8.46 8.34 1z4iA1 ARG 209 HA -0.06 0.13 0.67 -0.75 4.34 4.32 1z4iA1 ARG 209 HB2 -0.03 0.18 -0.07 -0.04 1.90 1.95 1z4iA1 ARG 209 HB3 -0.04 -0.02 0.11 -0.04 1.80 1.81 1z4iA1 ARG 209 HG2 -0.05 -0.07 -0.20 -0.04 1.67 1.31 1z4iA1 ARG 209 HG3 -0.07 -0.04 0.01 -0.04 1.67 1.52 1z4iA1 ARG 209 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.08 1z4iA1 ARG 209 HD3 -0.01 0.10 -0.03 -0.04 3.22 3.24 1z4iA1 ARG 210 H -0.18 0.20 0.18 -0.55 8.46 8.11 1z4iA1 ARG 210 HA -0.21 0.25 0.97 -0.75 4.34 4.59 1z4iA1 ARG 210 HB2 -0.43 -0.06 0.02 -0.04 1.90 1.39 1z4iA1 ARG 210 HB3 -0.51 -0.03 -0.24 -0.04 1.80 0.97 1z4iA1 ARG 210 HG2 -0.15 0.08 -0.12 -0.04 1.67 1.44 1z4iA1 ARG 210 HG3 -0.11 -0.03 -0.20 -0.04 1.67 1.29 1z4iA1 ARG 210 HD2 0.12 -0.03 -0.06 -0.04 3.22 3.20 1z4iA1 ARG 210 HD3 0.04 -0.06 -0.11 -0.04 3.22 3.05 1z4iA1 LEU 211 H -0.26 0.54 -0.01 -0.55 8.37 8.08 1z4iA1 LEU 211 HA -0.32 0.10 0.79 -0.75 4.35 4.17 1z4iA1 LEU 211 HB2 -0.13 0.05 -0.08 -0.04 1.64 1.44 1z4iA1 LEU 211 HB3 -0.19 -0.00 -0.02 -0.04 1.64 1.39 1z4iA1 LEU 211 HG -0.39 -0.05 -0.30 -0.04 1.64 0.85 1z4iA1 LEU 211 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.73 1z4iA1 LEU 211 HD23 -0.43 0.01 -0.14 -0.04 0.89 0.29 1z4iA1 HIS 212 H -0.24 0.12 0.07 -0.55 8.41 7.82 1z4iA1 HIS 212 HA -0.34 0.11 0.19 -0.75 4.63 3.84 1z4iA1 HIS 212 HB2 -0.14 -0.05 0.09 -0.04 3.26 3.13 1z4iA1 HIS 212 HB3 -0.16 0.03 0.06 -0.04 3.20 3.09 1z4iA1 HIS 212 HD2 -0.15 0.03 -0.09 -0.04 6.97 6.72 1z4iA1 HIS 212 HE1 -0.06 0.03 0.01 -0.04 7.75 7.68 1z4iA1 SER 213 H -0.28 0.29 0.02 -0.55 8.46 7.95 1z4iA1 SER 213 HA -0.53 0.21 0.37 -0.75 4.49 3.79 1z4iA1 SER 213 HB2 0.06 -0.03 0.16 -0.04 3.95 4.10 1z4iA1 SER 213 HB3 -0.08 0.25 0.07 -0.04 3.93 4.13 1z4iA1 TRP 214 H 0.31 0.28 0.12 -0.55 7.97 8.13 1z4iA1 TRP 214 HA 0.27 0.12 0.47 -0.75 4.62 4.73 1z4iA1 TRP 214 HB2 0.14 0.17 0.07 -0.04 3.23 3.57 1z4iA1 TRP 214 HB3 0.12 0.07 -0.01 -0.04 3.23 3.36 1z4iA1 TRP 214 HD1 0.13 0.05 -0.03 -0.04 7.22 7.32 1z4iA1 TRP 214 HE1 -0.40 0.43 0.00 -0.04 10.20 10.19 1z4iA1 TRP 214 HE3 -0.25 -0.01 0.04 -0.04 7.59 7.33 1z4iA1 TRP 214 HZ2 -0.30 0.01 -0.11 -0.04 7.44 7.00 1z4iA1 TRP 214 HZ3 -0.61 -0.02 -0.08 -0.04 7.13 6.39 1z4iA1 TRP 214 HH2 -0.21 0.02 -0.09 -0.04 7.19 6.87 1z4iA1 ALA 215 H 0.21 -0.01 -0.27 -0.55 8.40 7.78 1z4iA1 ALA 215 HA 0.23 0.13 0.60 -0.75 4.34 4.54 1z4iA1 ALA 215 HB3 0.11 -0.01 0.00 -0.04 1.41 1.47 1z4iA1 ASP 216 H 0.11 0.05 -0.37 -0.55 8.40 7.64 1z4iA1 ASP 216 HA 0.06 0.09 0.46 -0.75 4.63 4.49 1z4iA1 ASP 216 HB2 0.04 -0.07 0.10 -0.04 2.71 2.74 1z4iA1 ASP 216 HB3 0.01 0.15 0.06 -0.04 2.70 2.89 1z4iA1 ASP 217 H 0.04 0.15 0.09 -0.55 8.40 8.13 1z4iA1 ASP 217 HA -0.11 0.16 0.38 -0.75 4.63 4.31 1z4iA1 ASP 217 HB2 -0.03 0.07 0.11 -0.04 2.71 2.83 1z4iA1 ASP 217 HB3 -0.02 0.03 0.24 -0.04 2.70 2.91 1z4iA1 TRP 218 H 0.11 0.53 0.21 -0.55 7.97 8.27 1z4iA1 TRP 218 HA 0.04 0.06 0.36 -0.75 4.62 4.33 1z4iA1 TRP 218 HB2 0.25 0.02 -0.00 -0.04 3.23 3.46 1z4iA1 TRP 218 HB3 0.16 0.04 0.01 -0.04 3.23 3.41 1z4iA1 TRP 218 HD1 0.38 0.27 0.13 -0.04 7.22 7.96 1z4iA1 TRP 218 HE1 0.20 0.04 0.08 -0.04 10.20 10.48 1z4iA1 TRP 218 HE3 0.16 -0.04 -0.36 -0.04 7.59 7.31 1z4iA1 TRP 218 HZ2 0.06 -0.01 0.03 -0.04 7.44 7.49 1z4iA1 TRP 218 HZ3 0.08 0.06 -0.07 -0.04 7.13 7.16 1z4iA1 TRP 218 HH2 0.05 0.03 -0.18 -0.04 7.19 7.05 1z4iA1 LYS 219 H -0.93 0.13 -0.10 -0.55 8.42 6.96 1z4iA1 LYS 219 HA -0.11 0.13 0.43 -0.75 4.32 4.02 1z4iA1 LYS 219 HB2 -0.46 -0.04 0.05 -0.04 1.87 1.38 1z4iA1 LYS 219 HB3 -0.27 0.05 -0.00 -0.04 1.79 1.52 1z4iA1 LYS 219 HG2 -0.88 0.07 0.01 -0.04 1.46 0.62 1z4iA1 LYS 219 HG3 -2.03 -0.03 0.04 -0.04 1.46 -0.60 1z4iA1 LYS 219 HD2 -0.41 -0.01 -0.00 -0.04 1.69 1.22 1z4iA1 LYS 219 HD3 -0.26 0.02 -0.01 -0.04 1.68 1.38 1z4iA1 LYS 219 HE2 -0.10 0.05 -0.04 -0.04 2.99 2.86 1z4iA1 LYS 219 HE3 -0.46 -0.00 -0.03 -0.04 2.99 2.46 1z4iA1 ALA 220 H -0.11 0.14 -0.33 -0.55 8.40 7.55 1z4iA1 ALA 220 HA -0.03 0.05 0.35 -0.75 4.34 3.96 1z4iA1 ALA 220 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 1z4iA1 ILE 221 H 0.06 0.23 -0.25 -0.55 8.25 7.74 1z4iA1 ILE 221 HA 0.04 0.08 0.46 -0.75 4.18 4.01 1z4iA1 ILE 221 HB 0.14 0.08 0.12 -0.04 1.89 2.18 1z4iA1 ILE 221 HG12 0.01 0.02 -0.04 -0.04 1.49 1.45 1z4iA1 ILE 221 HG13 0.04 0.07 0.03 -0.04 1.21 1.30 1z4iA1 ILE 221 HG23 0.06 0.00 -0.18 -0.04 0.93 0.78 1z4iA1 ILE 221 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 1z4iA1 LEU 222 H 0.16 0.46 -0.09 -0.55 8.37 8.36 1z4iA1 LEU 222 HA 0.12 0.04 0.33 -0.75 4.35 4.08 1z4iA1 LEU 222 HB2 0.22 0.06 0.16 -0.04 1.64 2.03 1z4iA1 LEU 222 HB3 0.16 0.02 -0.06 -0.04 1.64 1.71 1z4iA1 LEU 222 HG 0.18 -0.01 -0.06 -0.04 1.64 1.71 1z4iA1 LEU 222 HD13 0.31 0.00 -0.08 -0.04 0.93 1.12 1z4iA1 LEU 222 HD23 0.35 -0.00 -0.08 -0.04 0.89 1.11 1z4iA1 ASP 223 H 0.05 0.59 -0.09 -0.55 8.40 8.40 1z4iA1 ASP 223 HA 0.04 -0.01 0.37 -0.75 4.63 4.28 1z4iA1 ASP 223 HB2 0.01 0.05 0.11 -0.04 2.71 2.83 1z4iA1 ASP 223 HB3 0.01 -0.05 0.02 -0.04 2.70 2.63 1z4iA1 SER 224 H 0.04 0.43 -0.38 -0.55 8.46 7.99 1z4iA1 SER 224 HA 0.02 -0.02 0.46 -0.75 4.49 4.20 1z4iA1 SER 224 HB2 0.02 -0.09 0.13 -0.04 3.95 3.97 1z4iA1 SER 224 HB3 0.02 0.06 0.16 -0.04 3.93 4.14 1z4iA1 LYS 225 H 0.05 0.48 -0.43 -0.55 8.42 7.97 1z4iA1 LYS 225 HA 0.04 0.12 0.81 -0.75 4.32 4.54 1z4iA1 LYS 225 HB2 0.07 0.07 0.01 -0.04 1.87 1.98 1z4iA1 LYS 225 HB3 0.06 -0.07 0.12 -0.04 1.79 1.86 1z4iA1 LYS 225 HG2 0.07 0.17 -0.04 -0.04 1.46 1.62 1z4iA1 LYS 225 HG3 0.08 -0.08 -0.07 -0.04 1.46 1.36 1z4iA1 LYS 225 HD2 0.05 0.05 -0.18 -0.04 1.69 1.56 1z4iA1 LYS 225 HD3 0.06 -0.04 -0.06 -0.04 1.68 1.59 1z4iA1 LYS 225 HE2 0.08 0.11 0.08 -0.04 2.99 3.21 1z4iA1 LYS 225 HE3 0.05 -0.02 0.08 -0.04 2.99 3.06 1z4iA1 ARG 226 H 0.04 0.35 -0.09 -0.55 8.46 8.20 1z4iA1 ARG 226 HA 0.04 0.18 0.76 -0.75 4.34 4.57 1z4iA1 ARG 226 HB2 0.03 0.01 0.11 -0.04 1.90 2.01 1z4iA1 ARG 226 HB3 0.03 -0.07 0.07 -0.04 1.80 1.80 1z4iA1 ARG 226 HG2 0.05 0.04 -0.00 -0.04 1.67 1.72 1z4iA1 ARG 226 HG3 0.06 0.19 -0.01 -0.04 1.67 1.86 1z4iA1 ARG 226 HD2 0.04 -0.06 0.02 -0.04 3.22 3.17 1z4iA1 ARG 226 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.21 1z4iA1 PRO 227 HA 0.02 0.14 0.29 -0.51 4.44 4.38 1z4iA1 PRO 227 HB2 0.02 -0.03 0.07 -0.04 2.28 2.29 1z4iA1 PRO 227 HB3 0.02 0.02 0.06 -0.04 2.02 2.07 1z4iA1 PRO 227 HG2 0.02 0.00 0.08 -0.04 2.03 2.09 1z4iA1 PRO 227 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1z4iA1 PRO 227 HD2 0.03 0.09 0.19 -0.04 3.68 3.95 1z4iA1 PRO 227 HD3 0.03 0.23 0.20 -0.04 3.65 4.06