============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 8 0.840 45.370 37.865 23.232 -99.200 -91.000 HIS 16 0.900 57.232 38.963 2.482 -99.200 -91.000 PHE 25 1.000 52.145 12.831 -5.018 -99.200 -91.000 PHE 28 1.000 48.053 23.338 4.954 -99.200 -91.000 PHE 36 1.000 54.897 29.192 13.127 -99.200 -91.000 TYR 41 0.840 50.716 42.750 18.954 -99.200 -91.000 HIS 61 0.900 41.748 18.026 5.553 -99.200 -91.000 PHE 70 1.000 48.924 22.540 10.254 -99.200 -91.000 TYR 74 0.840 55.149 27.387 17.819 -99.200 -91.000 PHE 76 1.000 55.189 31.145 21.709 -99.200 -91.000 TYR 77 0.840 62.931 34.095 18.700 -99.200 -91.000 PHE 78 1.000 58.412 36.163 25.559 -99.200 -91.000 TYR 81 0.840 62.165 41.957 29.233 -99.200 -91.000 HIS 83 0.900 65.308 30.974 22.778 -99.200 -91.000 TYR 90 0.840 48.007 25.505 14.828 -99.200 -91.000 TYR 93 0.840 41.387 19.202 14.935 -99.200 -91.000 PHE 97 1.000 47.067 22.019 28.137 -99.200 -91.000 PHE 107 1.000 61.073 34.515 28.730 -99.200 -91.000 TYR 111 0.840 60.804 22.773 35.224 -99.200 -91.000 TYR 121 0.840 43.874 27.714 10.522 -99.200 -91.000 PHE 126 1.000 45.353 34.178 26.206 -99.200 -91.000 TYR 127 0.840 50.424 30.232 21.535 -99.200 -91.000 PHE 129 1.000 54.832 30.166 26.462 -99.200 -91.000 TYR 130 0.840 49.147 26.888 32.502 -99.200 -91.000 TYR 171 0.840 59.826 46.455 18.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q4iA4 LYS 20 HA -0.01 -0.09 0.19 -0.75 4.32 3.66 2q4iA4 LYS 20 HB2 -0.01 -0.02 0.02 -0.04 1.87 1.83 2q4iA4 LYS 20 HB3 -0.02 -0.02 0.07 -0.04 1.79 1.79 2q4iA4 LYS 20 HG2 -0.03 0.01 -0.38 -0.04 1.46 1.02 2q4iA4 LYS 20 HG3 -0.01 -0.02 -0.09 -0.04 1.46 1.30 2q4iA4 LYS 20 HD2 -0.03 -0.04 -0.12 -0.04 1.69 1.47 2q4iA4 LYS 20 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 2q4iA4 LYS 20 HE2 -0.03 0.02 -0.10 -0.04 2.99 2.84 2q4iA4 LYS 20 HE3 -0.04 -0.02 -0.20 -0.04 2.99 2.68 2q4iA4 VAL 21 H -0.00 0.09 0.07 -0.55 8.24 7.84 2q4iA4 VAL 21 HA -0.04 0.38 0.95 -0.75 4.13 4.67 2q4iA4 VAL 21 HB 0.03 -0.07 0.10 -0.04 2.12 2.14 2q4iA4 VAL 21 HG13 0.10 -0.01 -0.32 -0.04 0.97 0.69 2q4iA4 VAL 21 HG23 -0.01 0.00 -0.12 -0.04 0.95 0.78 2q4iA4 GLN 22 H -0.04 0.75 0.25 -0.55 8.47 8.88 2q4iA4 GLN 22 HA -0.02 0.14 0.97 -0.75 4.36 4.70 2q4iA4 GLN 22 HB2 -0.06 0.02 0.10 -0.04 2.15 2.17 2q4iA4 GLN 22 HB3 -0.05 -0.01 -0.04 -0.04 2.02 1.89 2q4iA4 GLN 22 HG2 -0.04 -0.00 -0.10 -0.04 2.40 2.22 2q4iA4 GLN 22 HG3 -0.05 0.08 -0.20 -0.04 2.39 2.18 2q4iA4 GLN 22 HE21 -0.11 0.34 -0.02 -0.04 6.97 7.14 2q4iA4 GLN 22 HE22 -0.07 0.03 -0.13 -0.04 7.69 7.48 2q4iA4 GLU 23 H -0.01 0.16 0.13 -0.55 8.60 8.33 2q4iA4 GLU 23 HA -0.13 0.39 0.99 -0.75 4.29 4.78 2q4iA4 GLU 23 HB2 -0.02 -0.02 0.15 -0.04 2.09 2.16 2q4iA4 GLU 23 HB3 -0.13 0.00 -0.02 -0.04 1.99 1.80 2q4iA4 GLU 23 HG2 -0.08 0.05 -0.05 -0.04 2.34 2.21 2q4iA4 GLU 23 HG3 0.06 -0.03 -0.12 -0.04 2.34 2.22 2q4iA4 LEU 24 H -0.08 0.52 0.31 -0.55 8.37 8.58 2q4iA4 LEU 24 HA -0.00 0.23 0.98 -0.75 4.35 4.80 2q4iA4 LEU 24 HB2 -0.04 0.02 -0.09 -0.04 1.64 1.49 2q4iA4 LEU 24 HB3 -0.03 -0.07 0.12 -0.04 1.64 1.62 2q4iA4 LEU 24 HG 0.09 -0.04 -0.37 -0.04 1.64 1.28 2q4iA4 LEU 24 HD13 0.09 -0.03 0.07 -0.04 0.93 1.01 2q4iA4 LEU 24 HD23 -0.17 -0.02 -0.11 -0.04 0.89 0.55 2q4iA4 SER 25 H 0.02 0.25 0.24 -0.55 8.46 8.43 2q4iA4 SER 25 HA -0.21 0.45 1.30 -0.75 4.49 5.28 2q4iA4 SER 25 HB2 0.05 -0.09 0.14 -0.04 3.95 4.02 2q4iA4 SER 25 HB3 -0.62 0.06 0.14 -0.04 3.93 3.48 2q4iA4 VAL 26 H -0.22 0.37 0.38 -0.55 8.24 8.22 2q4iA4 VAL 26 HA 0.16 0.12 0.79 -0.75 4.13 4.44 2q4iA4 VAL 26 HB 0.16 0.07 0.02 -0.04 2.12 2.33 2q4iA4 VAL 26 HG13 0.15 -0.03 -0.25 -0.04 0.97 0.80 2q4iA4 VAL 26 HG23 0.23 -0.02 -0.19 -0.04 0.95 0.92 2q4iA4 TYR 27 H 0.38 0.61 0.18 -0.55 8.29 8.91 2q4iA4 TYR 27 HA 0.34 0.29 1.10 -0.75 4.56 5.53 2q4iA4 TYR 27 HB2 0.26 -0.04 0.04 -0.04 3.06 3.28 2q4iA4 TYR 27 HB3 0.23 0.01 -0.11 -0.04 2.98 3.07 2q4iA4 TYR 27 HD2 0.22 0.06 -0.11 -0.04 7.15 7.28 2q4iA4 TYR 27 HE2 0.06 0.16 0.01 -0.04 6.85 7.03 2q4iA4 GLU 28 H 0.38 0.77 0.29 -0.55 8.60 9.49 2q4iA4 GLU 28 HA 0.18 0.26 0.90 -0.75 4.29 4.87 2q4iA4 GLU 28 HB2 0.18 -0.06 -0.11 -0.04 2.09 2.06 2q4iA4 GLU 28 HB3 0.37 -0.03 0.09 -0.04 1.99 2.38 2q4iA4 GLU 28 HG2 0.10 0.05 -0.35 -0.04 2.34 2.10 2q4iA4 GLU 28 HG3 0.03 -0.00 -0.16 -0.04 2.34 2.17 2q4iA4 ILE 29 H 0.19 0.63 0.27 -0.55 8.25 8.79 2q4iA4 ILE 29 HA 0.15 0.40 1.20 -0.75 4.18 5.17 2q4iA4 ILE 29 HB 0.36 -0.06 0.03 -0.04 1.89 2.18 2q4iA4 ILE 29 HG12 0.18 0.06 -0.21 -0.04 1.49 1.48 2q4iA4 ILE 29 HG13 0.36 -0.09 -0.51 -0.04 1.21 0.93 2q4iA4 ILE 29 HG23 0.10 -0.01 -0.26 -0.04 0.93 0.72 2q4iA4 ILE 29 HD13 -0.08 0.01 -0.14 -0.04 0.88 0.62 2q4iA4 ASN 30 H 0.07 0.88 0.37 -0.55 8.53 9.30 2q4iA4 ASN 30 HA 0.04 -0.02 0.95 -0.75 4.76 4.97 2q4iA4 ASN 30 HB2 0.01 0.09 0.16 -0.04 2.88 3.10 2q4iA4 ASN 30 HB3 0.01 0.04 0.31 -0.04 2.79 3.10 2q4iA4 ASN 30 HD21 -0.01 0.25 -0.06 -0.04 7.03 7.17 2q4iA4 ASN 30 HD22 -0.03 0.07 -0.02 -0.04 7.74 7.71 2q4iA4 GLU 31 H 0.04 0.18 0.14 -0.55 8.60 8.42 2q4iA4 GLU 31 HA 0.03 0.21 0.67 -0.75 4.29 4.44 2q4iA4 GLU 31 HB2 0.03 -0.07 0.06 -0.04 2.09 2.08 2q4iA4 GLU 31 HB3 0.04 0.06 0.15 -0.04 1.99 2.20 2q4iA4 GLU 31 HG2 0.10 0.04 -0.12 -0.04 2.34 2.31 2q4iA4 GLU 31 HG3 0.11 0.01 -0.00 -0.04 2.34 2.43 2q4iA4 LEU 32 H 0.00 0.00 -0.20 -0.55 8.37 7.63 2q4iA4 LEU 32 HA -0.02 0.10 0.28 -0.75 4.35 3.95 2q4iA4 LEU 32 HB2 -0.02 0.21 0.08 -0.04 1.64 1.87 2q4iA4 LEU 32 HB3 -0.03 -0.01 0.15 -0.04 1.64 1.71 2q4iA4 LEU 32 HG -0.00 -0.02 -0.60 -0.04 1.64 0.97 2q4iA4 LEU 32 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 2q4iA4 LEU 32 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2q4iA4 ASP 33 H -0.03 0.01 -0.22 -0.55 8.40 7.61 2q4iA4 ASP 33 HA -0.12 0.23 0.88 -0.75 4.63 4.86 2q4iA4 ASP 33 HB2 -0.04 0.01 0.16 -0.04 2.71 2.80 2q4iA4 ASP 33 HB3 -0.03 0.11 -0.07 -0.04 2.70 2.66 2q4iA4 ARG 34 H -0.07 0.07 -0.13 -0.55 8.46 7.77 2q4iA4 ARG 34 HA -0.02 0.27 0.86 -0.75 4.34 4.70 2q4iA4 ARG 34 HB2 -0.00 0.03 0.14 -0.04 1.90 2.02 2q4iA4 ARG 34 HB3 0.01 0.05 0.17 -0.04 1.80 1.99 2q4iA4 ARG 34 HG2 -0.00 0.13 -0.08 -0.04 1.67 1.68 2q4iA4 ARG 34 HG3 -0.01 -0.18 -0.31 -0.04 1.67 1.13 2q4iA4 ARG 34 HD2 -0.01 0.03 -0.09 -0.04 3.22 3.11 2q4iA4 ARG 34 HD3 -0.01 -0.10 -0.07 -0.04 3.22 3.00 2q4iA4 HIS 35 H -0.40 0.16 -0.17 -0.55 8.41 7.46 2q4iA4 HIS 35 HA 0.00 0.05 0.22 -0.75 4.63 4.15 2q4iA4 HIS 35 HB2 -0.01 0.13 -0.19 -0.04 3.26 3.15 2q4iA4 HIS 35 HB3 -0.00 -0.00 0.14 -0.04 3.20 3.29 2q4iA4 HIS 35 HD2 -0.01 0.02 -0.20 -0.04 6.97 6.74 2q4iA4 HIS 35 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 2q4iA4 SER 36 H -0.00 -0.13 -0.49 -0.55 8.46 7.29 2q4iA4 SER 36 HA 0.05 0.13 0.65 -0.75 4.49 4.57 2q4iA4 SER 36 HB2 0.04 0.23 -0.02 -0.04 3.95 4.15 2q4iA4 SER 36 HB3 0.03 -0.05 0.05 -0.04 3.93 3.92 2q4iA4 PRO 37 HA 0.07 0.07 0.42 -0.51 4.44 4.49 2q4iA4 PRO 37 HB2 0.03 0.05 -0.09 -0.04 2.28 2.23 2q4iA4 PRO 37 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.97 2q4iA4 PRO 37 HG2 0.05 0.01 -0.09 -0.04 2.03 1.95 2q4iA4 PRO 37 HG3 0.03 0.01 0.00 -0.04 2.03 2.04 2q4iA4 PRO 37 HD2 0.00 0.14 0.48 -0.04 3.68 4.26 2q4iA4 PRO 37 HD3 -0.01 0.06 0.08 -0.04 3.65 3.73 2q4iA4 LYS 38 H 0.05 0.55 0.13 -0.55 8.42 8.60 2q4iA4 LYS 38 HA 0.05 0.15 0.89 -0.75 4.32 4.66 2q4iA4 LYS 38 HB2 0.04 0.14 0.04 -0.04 1.87 2.05 2q4iA4 LYS 38 HB3 0.03 -0.02 0.19 -0.04 1.79 1.94 2q4iA4 LYS 38 HG2 0.01 -0.05 0.00 -0.04 1.46 1.38 2q4iA4 LYS 38 HG3 0.03 -0.04 -0.17 -0.04 1.46 1.24 2q4iA4 LYS 38 HD2 0.03 0.03 0.03 -0.04 1.69 1.74 2q4iA4 LYS 38 HD3 0.03 0.02 0.04 -0.04 1.68 1.73 2q4iA4 LYS 38 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 2q4iA4 LYS 38 HE3 0.02 0.01 -0.09 -0.04 2.99 2.89 2q4iA4 ILE 39 H 0.06 0.17 0.06 -0.55 8.25 8.00 2q4iA4 ILE 39 HA 0.10 0.20 0.82 -0.75 4.18 4.55 2q4iA4 ILE 39 HB 0.09 -0.01 0.12 -0.04 1.89 2.04 2q4iA4 ILE 39 HG12 0.36 -0.00 -0.08 -0.04 1.49 1.73 2q4iA4 ILE 39 HG13 0.13 -0.05 -0.17 -0.04 1.21 1.08 2q4iA4 ILE 39 HG23 0.22 -0.01 -0.20 -0.04 0.93 0.90 2q4iA4 ILE 39 HD13 0.11 0.01 -0.04 -0.04 0.88 0.92 2q4iA4 LEU 40 H 0.07 0.85 0.46 -0.55 8.37 9.20 2q4iA4 LEU 40 HA 0.04 0.08 0.78 -0.75 4.35 4.50 2q4iA4 LEU 40 HB2 0.03 -0.11 0.35 -0.04 1.64 1.86 2q4iA4 LEU 40 HB3 0.02 -0.00 0.09 -0.04 1.64 1.71 2q4iA4 LEU 40 HG 0.03 0.20 0.01 -0.04 1.64 1.83 2q4iA4 LEU 40 HD13 0.01 -0.03 0.03 -0.04 0.93 0.90 2q4iA4 LEU 40 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 2q4iA4 LYS 41 H 0.04 0.21 0.15 -0.55 8.42 8.25 2q4iA4 LYS 41 HA 0.06 0.02 0.63 -0.75 4.32 4.28 2q4iA4 LYS 41 HB2 0.04 0.03 -0.02 -0.04 1.87 1.88 2q4iA4 LYS 41 HB3 0.03 0.01 0.11 -0.04 1.79 1.90 2q4iA4 LYS 41 HG2 0.03 0.02 -0.06 -0.04 1.46 1.40 2q4iA4 LYS 41 HG3 0.03 0.02 -0.27 -0.04 1.46 1.21 2q4iA4 LYS 41 HD2 0.07 -0.12 0.01 -0.04 1.69 1.61 2q4iA4 LYS 41 HD3 0.01 0.04 -0.06 -0.04 1.68 1.63 2q4iA4 LYS 41 HE2 0.03 0.11 0.03 -0.04 2.99 3.11 2q4iA4 LYS 41 HE3 0.04 0.10 0.04 -0.04 2.99 3.13 2q4iA4 ASN 42 H 0.01 -0.12 0.13 -0.55 8.53 8.01 2q4iA4 ASN 42 HA -0.05 0.15 0.62 -0.75 4.76 4.73 2q4iA4 ASN 42 HB2 -0.05 0.06 -0.12 -0.04 2.88 2.72 2q4iA4 ASN 42 HB3 -0.11 -0.04 0.02 -0.04 2.79 2.62 2q4iA4 ASN 42 HD21 0.01 -0.07 -0.21 -0.04 7.03 6.71 2q4iA4 ASN 42 HD22 0.00 0.28 -0.16 -0.04 7.74 7.82 2q4iA4 ALA 43 H -0.03 -0.13 0.05 -0.55 8.40 7.74 2q4iA4 ALA 43 HA -0.27 0.12 0.52 -0.75 4.34 3.95 2q4iA4 ALA 43 HB3 0.01 0.03 -0.22 -0.04 1.41 1.19 2q4iA4 PHE 44 H -0.15 0.14 0.10 -0.55 8.34 7.88 2q4iA4 PHE 44 HA 0.01 0.12 0.43 -0.75 4.62 4.43 2q4iA4 PHE 44 HB2 0.02 -0.03 0.23 -0.04 3.15 3.32 2q4iA4 PHE 44 HB3 0.01 -0.01 0.11 -0.04 3.06 3.13 2q4iA4 PHE 44 HD2 0.02 0.00 -0.03 -0.04 7.28 7.22 2q4iA4 PHE 44 HE2 0.01 -0.02 -0.00 -0.04 7.38 7.34 2q4iA4 PHE 44 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 2q4iA4 SER 45 H 0.10 0.61 0.16 -0.55 8.46 8.79 2q4iA4 SER 45 HA 0.05 0.07 0.59 -0.75 4.49 4.44 2q4iA4 SER 45 HB2 0.05 0.07 -0.20 -0.04 3.95 3.83 2q4iA4 SER 45 HB3 0.05 -0.05 -0.37 -0.04 3.93 3.52 2q4iA4 LEU 46 H -0.02 0.13 0.03 -0.55 8.37 7.97 2q4iA4 LEU 46 HA -0.03 0.14 0.44 -0.75 4.35 4.15 2q4iA4 LEU 46 HB2 -0.05 0.01 0.09 -0.04 1.64 1.65 2q4iA4 LEU 46 HB3 -0.05 0.04 0.08 -0.04 1.64 1.67 2q4iA4 LEU 46 HG -0.01 -0.05 -0.02 -0.04 1.64 1.53 2q4iA4 LEU 46 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 2q4iA4 LEU 46 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.83 2q4iA4 PHE 48 HA 0.08 -0.04 0.10 -0.75 4.62 4.01 2q4iA4 PHE 48 HB2 0.19 -0.03 -0.05 -0.04 3.15 3.21 2q4iA4 PHE 48 HB3 0.21 -0.05 -0.20 -0.04 3.06 2.98 2q4iA4 PHE 48 HD2 0.20 -0.04 -0.05 -0.04 7.28 7.35 2q4iA4 PHE 48 HE2 0.20 0.01 -0.08 -0.04 7.38 7.47 2q4iA4 PHE 48 HZ 0.08 0.03 -0.07 -0.04 7.32 7.32 2q4iA4 GLY 49 H 0.26 0.22 0.06 -0.55 8.43 8.43 2q4iA4 GLY 49 HA2 0.14 0.04 0.43 -0.51 4.01 4.11 2q4iA4 GLY 49 HA3 0.10 0.06 0.21 -0.51 4.01 3.86 2q4iA4 LEU 50 H 0.06 0.14 0.05 -0.55 8.37 8.07 2q4iA4 LEU 50 HA 0.05 0.31 0.40 -0.75 4.35 4.35 2q4iA4 LEU 50 HB2 0.04 0.19 0.20 -0.04 1.64 2.02 2q4iA4 LEU 50 HB3 0.02 -0.07 0.15 -0.04 1.64 1.70 2q4iA4 LEU 50 HG 0.01 -0.02 -0.08 -0.04 1.64 1.51 2q4iA4 LEU 50 HD13 0.03 0.05 0.16 -0.04 0.93 1.14 2q4iA4 LEU 50 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 2q4iA4 GLY 51 H 0.03 0.28 0.18 -0.55 8.43 8.38 2q4iA4 GLY 51 HA2 -0.01 0.01 0.35 -0.51 4.01 3.84 2q4iA4 GLY 51 HA3 -0.04 0.13 0.76 -0.51 4.01 4.35 2q4iA4 ASP 52 H 0.07 0.54 0.06 -0.55 8.40 8.52 2q4iA4 ASP 52 HA 0.07 0.29 0.77 -0.75 4.63 5.01 2q4iA4 ASP 52 HB2 0.22 -0.03 0.17 -0.04 2.71 3.02 2q4iA4 ASP 52 HB3 0.28 0.07 0.03 -0.04 2.70 3.04 2q4iA4 LEU 53 H 0.05 0.55 0.48 -0.55 8.37 8.90 2q4iA4 LEU 53 HA -0.01 0.11 1.04 -0.75 4.35 4.73 2q4iA4 LEU 53 HB2 0.02 -0.01 0.21 -0.04 1.64 1.81 2q4iA4 LEU 53 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 2q4iA4 LEU 53 HG 0.02 0.15 -0.19 -0.04 1.64 1.57 2q4iA4 LEU 53 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 2q4iA4 LEU 53 HD23 0.02 0.01 -0.04 -0.04 0.89 0.83 2q4iA4 VAL 54 H -0.07 0.73 0.30 -0.55 8.24 8.65 2q4iA4 VAL 54 HA -0.01 0.43 1.24 -0.75 4.13 5.04 2q4iA4 VAL 54 HB -0.35 -0.09 0.18 -0.04 2.12 1.81 2q4iA4 VAL 54 HG13 -0.07 0.00 -0.13 -0.04 0.97 0.73 2q4iA4 VAL 54 HG23 -0.31 0.00 -0.29 -0.04 0.95 0.32 2q4iA4 PRO 55 HA 0.06 0.07 0.79 -0.51 4.44 4.85 2q4iA4 PRO 55 HB2 0.01 0.01 0.06 -0.04 2.28 2.31 2q4iA4 PRO 55 HB3 -0.02 0.07 0.18 -0.04 2.02 2.21 2q4iA4 PRO 55 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 2q4iA4 PRO 55 HG3 0.01 -0.03 0.09 -0.04 2.03 2.06 2q4iA4 PRO 55 HD2 0.02 0.50 0.29 -0.04 3.68 4.45 2q4iA4 PRO 55 HD3 0.01 -0.01 -0.17 -0.04 3.65 3.44 2q4iA4 PHE 56 H -0.14 0.49 0.32 -0.55 8.34 8.46 2q4iA4 PHE 56 HA -0.06 0.14 0.76 -0.75 4.62 4.70 2q4iA4 PHE 56 HB2 -0.11 -0.05 -0.02 -0.04 3.15 2.92 2q4iA4 PHE 56 HB3 -0.13 0.12 -0.31 -0.04 3.06 2.70 2q4iA4 PHE 56 HD2 -0.19 0.02 -0.26 -0.04 7.28 6.80 2q4iA4 PHE 56 HE2 -0.42 -0.01 -0.38 -0.04 7.38 6.53 2q4iA4 PHE 56 HZ -1.89 -0.01 -0.31 -0.04 7.32 5.06 2q4iA4 THR 57 H 0.09 0.24 0.03 -0.55 8.28 8.09 2q4iA4 THR 57 HA -0.25 0.13 0.33 -0.75 4.39 3.84 2q4iA4 THR 57 HB -0.17 0.04 0.28 -0.04 4.32 4.43 2q4iA4 THR 57 HG23 -0.04 -0.03 -0.04 -0.04 1.22 1.07 2q4iA4 ASN 58 H -0.02 0.13 0.17 -0.55 8.53 8.27 2q4iA4 ASN 58 HA 0.02 0.15 0.93 -0.75 4.76 5.10 2q4iA4 ASN 58 HB2 0.05 -0.07 -0.08 -0.04 2.88 2.74 2q4iA4 ASN 58 HB3 0.05 0.21 -0.14 -0.04 2.79 2.88 2q4iA4 ASN 58 HD21 -0.00 0.04 -0.19 -0.04 7.03 6.84 2q4iA4 ASN 58 HD22 0.08 -0.03 -0.20 -0.04 7.74 7.55 2q4iA4 LYS 59 H 0.01 0.31 0.35 -0.55 8.42 8.54 2q4iA4 LYS 59 HA -0.08 0.23 0.99 -0.75 4.32 4.70 2q4iA4 LYS 59 HB2 -0.03 0.00 0.23 -0.04 1.87 2.03 2q4iA4 LYS 59 HB3 -0.34 0.07 0.17 -0.04 1.79 1.65 2q4iA4 LYS 59 HG2 -0.05 0.10 0.11 -0.04 1.46 1.58 2q4iA4 LYS 59 HG3 -0.02 -0.12 0.10 -0.04 1.46 1.38 2q4iA4 LYS 59 HD2 0.04 -0.06 0.07 -0.04 1.69 1.70 2q4iA4 LYS 59 HD3 -0.05 0.06 0.06 -0.04 1.68 1.71 2q4iA4 LYS 59 HE2 0.02 0.05 0.02 -0.04 2.99 3.03 2q4iA4 LYS 59 HE3 0.01 -0.08 -0.01 -0.04 2.99 2.87 2q4iA4 LEU 60 H -0.19 0.66 0.33 -0.55 8.37 8.63 2q4iA4 LEU 60 HA 0.03 0.29 1.00 -0.75 4.35 4.91 2q4iA4 LEU 60 HB2 -0.10 -0.07 -0.30 -0.04 1.64 1.13 2q4iA4 LEU 60 HB3 -0.15 -0.14 -0.11 -0.04 1.64 1.19 2q4iA4 LEU 60 HG -0.06 0.03 -0.20 -0.04 1.64 1.37 2q4iA4 LEU 60 HD13 0.15 0.04 -0.26 -0.04 0.93 0.82 2q4iA4 LEU 60 HD23 -0.31 0.01 -0.25 -0.04 0.89 0.30 2q4iA4 TYR 61 H 0.27 0.75 0.41 -0.55 8.29 9.17 2q4iA4 TYR 61 HA 0.09 0.12 1.10 -0.75 4.56 5.11 2q4iA4 TYR 61 HB2 0.20 0.02 0.09 -0.04 3.06 3.34 2q4iA4 TYR 61 HB3 0.12 -0.03 0.06 -0.04 2.98 3.09 2q4iA4 TYR 61 HD2 0.07 0.03 -0.28 -0.04 7.15 6.94 2q4iA4 TYR 61 HE2 0.01 0.03 -0.20 -0.04 6.85 6.65 2q4iA4 THR 62 H 0.27 0.58 0.30 -0.55 8.28 8.88 2q4iA4 THR 62 HA 0.22 0.18 0.61 -0.75 4.39 4.64 2q4iA4 THR 62 HB 0.17 0.05 0.16 -0.04 4.32 4.66 2q4iA4 THR 62 HG23 0.18 0.10 0.05 -0.04 1.22 1.52 2q4iA4 GLY 63 H 0.19 0.44 0.31 -0.55 8.43 8.83 2q4iA4 GLY 63 HA2 0.35 0.03 0.14 -0.51 4.01 4.02 2q4iA4 GLY 63 HA3 0.25 0.10 0.25 -0.51 4.01 4.10 2q4iA4 ASP 64 H 0.19 0.06 -0.34 -0.55 8.40 7.76 2q4iA4 ASP 64 HA 0.16 0.07 0.56 -0.75 4.63 4.66 2q4iA4 ASP 64 HB2 0.08 0.00 0.03 -0.04 2.71 2.78 2q4iA4 ASP 64 HB3 0.10 0.41 -0.23 -0.04 2.70 2.94 2q4iA4 LEU 65 H 0.23 0.45 -0.54 -0.55 8.37 7.97 2q4iA4 LEU 65 HA 0.10 0.06 0.23 -0.75 4.35 3.99 2q4iA4 LEU 65 HB2 -0.07 0.23 -0.28 -0.04 1.64 1.49 2q4iA4 LEU 65 HB3 -0.17 -0.12 0.13 -0.04 1.64 1.44 2q4iA4 LEU 65 HG 0.00 0.12 -0.28 -0.04 1.64 1.43 2q4iA4 LEU 65 HD13 -0.59 0.00 -0.24 -0.04 0.93 0.06 2q4iA4 LEU 65 HD23 -0.37 -0.03 -0.20 -0.04 0.89 0.25 2q4iA4 LYS 66 H 0.10 -0.01 -0.38 -0.55 8.42 7.57 2q4iA4 LYS 66 HA 0.03 0.10 0.48 -0.75 4.32 4.18 2q4iA4 LYS 66 HB2 0.08 -0.03 0.01 -0.04 1.87 1.89 2q4iA4 LYS 66 HB3 0.05 0.04 0.03 -0.04 1.79 1.87 2q4iA4 LYS 66 HG2 0.03 0.03 -0.03 -0.04 1.46 1.45 2q4iA4 LYS 66 HG3 0.06 0.01 -0.13 -0.04 1.46 1.36 2q4iA4 LYS 66 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.66 2q4iA4 LYS 66 HD3 0.04 -0.00 0.00 -0.04 1.68 1.67 2q4iA4 LYS 66 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2q4iA4 LYS 66 HE3 0.04 0.04 -0.02 -0.04 2.99 3.01 2q4iA4 LYS 67 H 0.15 -0.04 -0.02 -0.55 8.42 7.95 2q4iA4 LYS 67 HA 0.10 0.38 0.96 -0.75 4.32 5.00 2q4iA4 LYS 67 HB2 0.13 -0.11 -0.12 -0.04 1.87 1.73 2q4iA4 LYS 67 HB3 0.10 0.08 -0.37 -0.04 1.79 1.56 2q4iA4 LYS 67 HG2 0.06 0.06 -0.27 -0.04 1.46 1.27 2q4iA4 LYS 67 HG3 0.08 -0.09 -0.48 -0.04 1.46 0.92 2q4iA4 LYS 67 HD2 0.11 -0.06 -0.12 -0.04 1.69 1.58 2q4iA4 LYS 67 HD3 0.10 0.12 -0.22 -0.04 1.68 1.64 2q4iA4 LYS 67 HE2 0.07 -0.11 -0.02 -0.04 2.99 2.89 2q4iA4 LYS 67 HE3 0.06 0.19 -0.02 -0.04 2.99 3.18 2q4iA4 ARG 68 H 0.06 0.77 0.37 -0.55 8.46 9.11 2q4iA4 ARG 68 HA -0.14 0.11 0.79 -0.75 4.34 4.34 2q4iA4 ARG 68 HB2 -0.08 0.13 0.20 -0.04 1.90 2.11 2q4iA4 ARG 68 HB3 -0.22 -0.02 0.34 -0.04 1.80 1.86 2q4iA4 ARG 68 HG2 -0.33 0.03 0.02 -0.04 1.67 1.35 2q4iA4 ARG 68 HG3 -0.08 -0.11 -0.21 -0.04 1.67 1.23 2q4iA4 ARG 68 HD2 -0.58 0.21 0.25 -0.04 3.22 3.05 2q4iA4 ARG 68 HD3 -0.51 -0.01 0.07 -0.04 3.22 2.73 2q4iA4 VAL 69 H -0.05 0.47 0.31 -0.55 8.24 8.42 2q4iA4 VAL 69 HA 0.13 0.16 0.99 -0.75 4.13 4.65 2q4iA4 VAL 69 HB 0.23 -0.09 0.02 -0.04 2.12 2.24 2q4iA4 VAL 69 HG13 0.20 0.01 -0.20 -0.04 0.97 0.93 2q4iA4 VAL 69 HG23 -0.29 0.06 -0.24 -0.04 0.95 0.45 2q4iA4 GLY 70 H -0.08 0.35 0.29 -0.55 8.43 8.44 2q4iA4 GLY 70 HA2 0.07 0.13 0.61 -0.51 4.01 4.31 2q4iA4 GLY 70 HA3 0.02 0.22 0.58 -0.51 4.01 4.32 2q4iA4 ILE 71 H 0.06 0.16 0.35 -0.55 8.25 8.27 2q4iA4 ILE 71 HA -0.06 0.15 1.05 -0.75 4.18 4.56 2q4iA4 ILE 71 HB -0.05 0.23 0.18 -0.04 1.89 2.21 2q4iA4 ILE 71 HG12 -0.01 -0.18 -0.08 -0.04 1.49 1.18 2q4iA4 ILE 71 HG13 0.12 -0.02 -0.45 -0.04 1.21 0.82 2q4iA4 ILE 71 HG23 -0.04 0.00 -0.34 -0.04 0.93 0.51 2q4iA4 ILE 71 HD13 -0.19 -0.02 -0.12 -0.04 0.88 0.51 2q4iA4 THR 72 H -0.08 0.55 0.33 -0.55 8.28 8.53 2q4iA4 THR 72 HA -0.19 0.28 1.14 -0.75 4.39 4.87 2q4iA4 THR 72 HB -0.16 0.01 -0.02 -0.04 4.32 4.11 2q4iA4 THR 72 HG23 -0.74 -0.00 -0.15 -0.04 1.22 0.29 2q4iA4 ALA 73 H -0.12 0.49 0.29 -0.55 8.40 8.50 2q4iA4 ALA 73 HA -0.41 0.27 0.80 -0.75 4.34 4.24 2q4iA4 ALA 73 HB3 -0.02 0.00 -0.05 -0.04 1.41 1.30 2q4iA4 GLY 74 H -0.55 0.55 0.33 -0.55 8.43 8.22 2q4iA4 GLY 74 HA2 -0.10 0.03 0.45 -0.51 4.01 3.88 2q4iA4 GLY 74 HA3 -0.12 0.17 0.80 -0.51 4.01 4.35 2q4iA4 LEU 75 H 0.09 0.53 0.26 -0.55 8.37 8.70 2q4iA4 LEU 75 HA 0.10 0.10 0.92 -0.75 4.35 4.72 2q4iA4 LEU 75 HB2 0.02 0.04 -0.18 -0.04 1.64 1.48 2q4iA4 LEU 75 HB3 0.06 0.00 0.10 -0.04 1.64 1.76 2q4iA4 LEU 75 HG 0.04 -0.03 -0.40 -0.04 1.64 1.20 2q4iA4 LEU 75 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 2q4iA4 LEU 75 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 2q4iA4 CYS 76 H 0.05 0.49 -0.03 -0.55 8.50 8.45 2q4iA4 CYS 76 HA -0.00 0.22 1.03 -0.75 4.58 5.07 2q4iA4 CYS 76 HB2 -0.36 0.21 0.15 -0.04 2.97 2.93 2q4iA4 CYS 76 HB3 -0.64 -0.03 -0.11 -0.04 2.97 2.15 2q4iA4 VAL 77 H 0.05 0.98 0.29 -0.55 8.24 9.00 2q4iA4 VAL 77 HA 0.00 0.13 0.89 -0.75 4.13 4.39 2q4iA4 VAL 77 HB 0.07 -0.08 0.18 -0.04 2.12 2.25 2q4iA4 VAL 77 HG13 0.04 0.03 -0.12 -0.04 0.97 0.88 2q4iA4 VAL 77 HG23 0.04 0.00 -0.10 -0.04 0.95 0.86 2q4iA4 VAL 78 H 0.01 0.53 0.24 -0.55 8.24 8.47 2q4iA4 VAL 78 HA 0.45 0.02 0.46 -0.75 4.13 4.30 2q4iA4 VAL 78 HB 0.10 0.09 0.13 -0.04 2.12 2.40 2q4iA4 VAL 78 HG13 0.19 -0.06 -0.45 -0.04 0.97 0.61 2q4iA4 VAL 78 HG23 -0.11 0.00 -0.11 -0.04 0.95 0.69 2q4iA4 ILE 79 H 0.08 0.49 0.41 -0.55 8.25 8.67 2q4iA4 ILE 79 HA 0.05 0.11 0.77 -0.75 4.18 4.35 2q4iA4 ILE 79 HB 0.01 0.03 0.03 -0.04 1.89 1.92 2q4iA4 ILE 79 HG12 0.10 0.17 0.03 -0.04 1.49 1.76 2q4iA4 ILE 79 HG13 0.06 -0.05 -0.17 -0.04 1.21 1.01 2q4iA4 ILE 79 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 2q4iA4 ILE 79 HD13 0.06 0.00 -0.08 -0.04 0.88 0.82 2q4iA4 GLU 80 H -0.03 0.40 0.28 -0.55 8.60 8.70 2q4iA4 GLU 80 HA 0.05 0.04 0.49 -0.75 4.29 4.12 2q4iA4 GLU 80 HB2 0.01 0.12 0.05 -0.04 2.09 2.23 2q4iA4 GLU 80 HB3 0.01 0.11 -0.18 -0.04 1.99 1.89 2q4iA4 GLU 80 HG2 -0.04 -0.12 0.01 -0.04 2.34 2.15 2q4iA4 GLU 80 HG3 -0.05 -0.00 -0.35 -0.04 2.34 1.89 2q4iA4 HIS 81 H 0.14 0.17 0.17 -0.55 8.41 8.35 2q4iA4 HIS 81 HA -0.02 0.15 0.86 -0.75 4.63 4.86 2q4iA4 HIS 81 HB2 0.08 0.46 0.17 -0.04 3.26 3.93 2q4iA4 HIS 81 HB3 0.03 -0.10 0.20 -0.04 3.20 3.28 2q4iA4 HIS 81 HD2 -0.01 -0.09 -0.17 -0.04 6.97 6.66 2q4iA4 HIS 81 HE1 0.01 0.01 -0.20 -0.04 7.75 7.53 2q4iA4 VAL 82 H -0.50 0.80 0.22 -0.55 8.24 8.20 2q4iA4 VAL 82 HA -0.18 0.16 0.75 -0.75 4.13 4.11 2q4iA4 VAL 82 HB -0.43 -0.04 0.03 -0.04 2.12 1.64 2q4iA4 VAL 82 HG13 -0.26 -0.04 -0.08 -0.04 0.97 0.55 2q4iA4 VAL 82 HG23 -0.11 0.02 -0.19 -0.04 0.95 0.64 2q4iA4 PRO 83 HA -0.09 0.13 0.53 -0.51 4.44 4.50 2q4iA4 PRO 83 HB2 0.00 0.05 -0.02 -0.04 2.28 2.27 2q4iA4 PRO 83 HB3 0.10 0.07 0.08 -0.04 2.02 2.22 2q4iA4 PRO 83 HG2 -0.04 -0.03 0.11 -0.04 2.03 2.03 2q4iA4 PRO 83 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 2q4iA4 PRO 83 HD2 -0.07 0.11 0.26 -0.04 3.68 3.93 2q4iA4 PRO 83 HD3 0.04 0.24 -0.05 -0.04 3.65 3.84 2q4iA4 GLU 84 H -0.13 0.14 -0.11 -0.55 8.60 7.94 2q4iA4 GLU 84 HA -0.08 0.18 0.52 -0.75 4.29 4.15 2q4iA4 GLU 84 HB2 -0.09 0.05 0.07 -0.04 2.09 2.08 2q4iA4 GLU 84 HB3 -0.07 0.01 0.08 -0.04 1.99 1.97 2q4iA4 GLU 84 HG2 -0.18 -0.06 -0.10 -0.04 2.34 1.96 2q4iA4 GLU 84 HG3 -0.11 0.04 -0.07 -0.04 2.34 2.16 2q4iA4 LYS 85 H -0.31 0.17 -0.45 -0.55 8.42 7.27 2q4iA4 LYS 85 HA -0.25 0.20 0.70 -0.75 4.32 4.22 2q4iA4 LYS 85 HB2 -0.98 -0.02 -0.06 -0.04 1.87 0.77 2q4iA4 LYS 85 HB3 -1.04 0.03 0.04 -0.04 1.79 0.78 2q4iA4 LYS 85 HG2 -0.41 -0.10 -0.24 -0.04 1.46 0.68 2q4iA4 LYS 85 HG3 -0.93 -0.03 -0.10 -0.04 1.46 0.36 2q4iA4 LYS 85 HD2 -0.41 0.04 -0.05 -0.04 1.69 1.22 2q4iA4 LYS 85 HD3 -0.23 0.06 -0.07 -0.04 1.68 1.41 2q4iA4 LYS 85 HE2 -0.18 -0.04 -0.08 -0.04 2.99 2.64 2q4iA4 LYS 85 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 2q4iA4 LYS 86 H -0.17 0.25 -0.40 -0.55 8.42 7.55 2q4iA4 LYS 86 HA -0.05 0.03 0.33 -0.75 4.32 3.87 2q4iA4 LYS 86 HB2 -0.03 0.12 0.12 -0.04 1.87 2.03 2q4iA4 LYS 86 HB3 0.00 -0.05 0.17 -0.04 1.79 1.88 2q4iA4 LYS 86 HG2 -0.06 0.08 -0.13 -0.04 1.46 1.31 2q4iA4 LYS 86 HG3 -0.04 0.01 -0.26 -0.04 1.46 1.13 2q4iA4 LYS 86 HD2 0.00 -0.01 0.03 -0.04 1.69 1.68 2q4iA4 LYS 86 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 2q4iA4 LYS 86 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2q4iA4 LYS 86 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2q4iA4 GLY 87 H -0.34 0.32 -0.18 -0.55 8.43 7.68 2q4iA4 GLY 87 HA2 -0.06 0.21 0.67 -0.51 4.01 4.31 2q4iA4 GLY 87 HA3 -0.01 -0.00 0.16 -0.51 4.01 3.65 2q4iA4 GLU 88 H -0.22 0.13 0.21 -0.55 8.60 8.18 2q4iA4 GLU 88 HA -0.22 0.23 1.16 -0.75 4.29 4.69 2q4iA4 GLU 88 HB2 -1.54 -0.03 -0.23 -0.04 2.09 0.25 2q4iA4 GLU 88 HB3 -0.37 0.10 0.00 -0.04 1.99 1.68 2q4iA4 GLU 88 HG2 -0.16 -0.08 -0.00 -0.04 2.34 2.06 2q4iA4 GLU 88 HG3 0.17 0.05 -0.10 -0.04 2.34 2.42 2q4iA4 ARG 89 H -0.26 0.62 0.35 -0.55 8.46 8.62 2q4iA4 ARG 89 HA -0.36 0.16 0.95 -0.75 4.34 4.33 2q4iA4 ARG 89 HB2 -0.04 0.01 0.03 -0.04 1.90 1.86 2q4iA4 ARG 89 HB3 -0.08 -0.05 0.15 -0.04 1.80 1.78 2q4iA4 ARG 89 HG2 -0.03 -0.03 -0.43 -0.04 1.67 1.14 2q4iA4 ARG 89 HG3 -0.06 0.03 -0.06 -0.04 1.67 1.54 2q4iA4 ARG 89 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.07 2q4iA4 ARG 89 HD3 0.01 0.01 -0.11 -0.04 3.22 3.09 2q4iA4 PHE 90 H -0.17 0.72 0.30 -0.55 8.34 8.63 2q4iA4 PHE 90 HA -0.06 0.15 0.93 -0.75 4.62 4.88 2q4iA4 PHE 90 HB2 0.02 0.03 0.07 -0.04 3.15 3.23 2q4iA4 PHE 90 HB3 -0.01 0.01 -0.16 -0.04 3.06 2.86 2q4iA4 PHE 90 HD2 -0.23 0.00 -0.19 -0.04 7.28 6.83 2q4iA4 PHE 90 HE2 -0.38 0.00 -0.15 -0.04 7.38 6.81 2q4iA4 PHE 90 HZ -0.49 0.05 -0.12 -0.04 7.32 6.71 2q4iA4 GLU 91 H 0.15 0.64 0.29 -0.55 8.60 9.14 2q4iA4 GLU 91 HA 0.12 0.12 0.74 -0.75 4.29 4.52 2q4iA4 GLU 91 HB2 0.08 -0.01 0.08 -0.04 2.09 2.20 2q4iA4 GLU 91 HB3 0.09 -0.02 0.16 -0.04 1.99 2.18 2q4iA4 GLU 91 HG2 0.07 -0.01 -0.02 -0.04 2.34 2.34 2q4iA4 GLU 91 HG3 0.10 0.02 -0.13 -0.04 2.34 2.29 2q4iA4 ALA 92 H 0.19 0.65 0.33 -0.55 8.40 9.02 2q4iA4 ALA 92 HA 0.16 0.27 1.19 -0.75 4.34 5.21 2q4iA4 ALA 92 HB3 0.27 -0.00 -0.12 -0.04 1.41 1.52 2q4iA4 THR 93 H 0.23 0.65 0.28 -0.55 8.28 8.89 2q4iA4 THR 93 HA 0.19 0.20 0.95 -0.75 4.39 4.98 2q4iA4 THR 93 HB 0.11 -0.04 0.24 -0.04 4.32 4.58 2q4iA4 THR 93 HG23 0.08 0.01 -0.04 -0.04 1.22 1.23 2q4iA4 TYR 94 H 0.18 0.34 0.11 -0.55 8.29 8.38 2q4iA4 TYR 94 HA -0.03 0.22 0.88 -0.75 4.56 4.87 2q4iA4 TYR 94 HB2 -0.22 0.04 -0.10 -0.04 3.06 2.73 2q4iA4 TYR 94 HB3 -0.00 -0.07 -0.44 -0.04 2.98 2.43 2q4iA4 TYR 94 HD2 -0.08 -0.06 -0.34 -0.04 7.15 6.62 2q4iA4 TYR 94 HE2 -0.17 0.02 -0.26 -0.04 6.85 6.40 2q4iA4 SER 95 H 0.05 0.55 0.38 -0.55 8.46 8.89 2q4iA4 SER 95 HA 0.05 0.24 0.88 -0.75 4.49 4.91 2q4iA4 SER 95 HB2 -0.21 -0.01 0.01 -0.04 3.95 3.70 2q4iA4 SER 95 HB3 -0.23 0.03 0.02 -0.04 3.93 3.71 2q4iA4 PHE 96 H 0.13 0.45 0.30 -0.55 8.34 8.66 2q4iA4 PHE 96 HA -0.17 0.17 0.91 -0.75 4.62 4.77 2q4iA4 PHE 96 HB2 -0.24 -0.03 0.05 -0.04 3.15 2.89 2q4iA4 PHE 96 HB3 -0.46 0.03 -0.16 -0.04 3.06 2.43 2q4iA4 PHE 96 HD2 -0.19 -0.01 -0.17 -0.04 7.28 6.88 2q4iA4 PHE 96 HE2 -0.82 0.01 -0.25 -0.04 7.38 6.29 2q4iA4 PHE 96 HZ -1.12 0.01 -0.23 -0.04 7.32 5.94 2q4iA4 TYR 97 H -0.05 0.88 0.38 -0.55 8.29 8.95 2q4iA4 TYR 97 HA 0.12 0.12 0.76 -0.75 4.56 4.81 2q4iA4 TYR 97 HB2 -0.08 -0.04 0.27 -0.04 3.06 3.17 2q4iA4 TYR 97 HB3 -0.02 -0.02 0.08 -0.04 2.98 2.98 2q4iA4 TYR 97 HD2 -0.03 0.07 -0.18 -0.04 7.15 6.97 2q4iA4 TYR 97 HE2 -0.16 0.02 -0.13 -0.04 6.85 6.53 2q4iA4 PHE 98 H 0.43 0.40 0.19 -0.55 8.34 8.80 2q4iA4 PHE 98 HA 0.16 0.18 0.68 -0.75 4.62 4.88 2q4iA4 PHE 98 HB2 0.40 0.09 0.14 -0.04 3.15 3.74 2q4iA4 PHE 98 HB3 0.40 -0.06 0.12 -0.04 3.06 3.49 2q4iA4 PHE 98 HD2 0.01 0.06 -0.06 -0.04 7.28 7.25 2q4iA4 PHE 98 HE2 -0.37 0.02 -0.15 -0.04 7.38 6.84 2q4iA4 PHE 98 HZ -0.57 0.00 -0.19 -0.04 7.32 6.53 2q4iA4 GLY 99 H 0.15 0.06 0.17 -0.55 8.43 8.26 2q4iA4 GLY 99 HA2 0.04 0.22 0.28 -0.51 4.01 4.04 2q4iA4 GLY 99 HA3 0.06 -0.00 0.20 -0.51 4.01 3.75 2q4iA4 ASP 100 H -0.20 0.20 0.25 -0.55 8.40 8.10 2q4iA4 ASP 100 HA -0.02 0.18 0.87 -0.75 4.63 4.90 2q4iA4 ASP 100 HB2 -0.11 0.04 -0.11 -0.04 2.71 2.49 2q4iA4 ASP 100 HB3 -0.28 -0.07 0.08 -0.04 2.70 2.39 2q4iA4 TYR 101 H 0.04 0.74 0.04 -0.55 8.29 8.56 2q4iA4 TYR 101 HA -0.00 0.13 0.75 -0.75 4.56 4.68 2q4iA4 TYR 101 HB2 0.19 0.13 0.13 -0.04 3.06 3.46 2q4iA4 TYR 101 HB3 -0.22 -0.08 0.08 -0.04 2.98 2.71 2q4iA4 TYR 101 HD2 0.06 0.05 0.03 -0.04 7.15 7.24 2q4iA4 TYR 101 HE2 0.03 -0.00 -0.01 -0.04 6.85 6.83 2q4iA4 GLY 102 H 0.31 0.24 -0.14 -0.55 8.43 8.29 2q4iA4 GLY 102 HA2 0.24 0.01 0.14 -0.51 4.01 3.90 2q4iA4 GLY 102 HA3 0.26 0.21 0.97 -0.51 4.01 4.93 2q4iA4 HIS 103 H 0.15 0.21 0.18 -0.55 8.41 8.41 2q4iA4 HIS 103 HA -0.06 0.25 0.86 -0.75 4.63 4.93 2q4iA4 HIS 103 HB2 -0.50 0.16 0.04 -0.04 3.26 2.93 2q4iA4 HIS 103 HB3 -0.00 -0.06 -0.31 -0.04 3.20 2.79 2q4iA4 HIS 103 HD2 -0.18 0.07 -0.46 -0.04 6.97 6.36 2q4iA4 HIS 103 HE1 0.04 0.04 -0.20 -0.04 7.75 7.59 2q4iA4 LEU 104 H -0.22 0.40 0.29 -0.55 8.37 8.30 2q4iA4 LEU 104 HA -0.36 0.27 1.04 -0.75 4.35 4.54 2q4iA4 LEU 104 HB2 -0.58 -0.08 0.10 -0.04 1.64 1.04 2q4iA4 LEU 104 HB3 -0.38 0.09 -0.04 -0.04 1.64 1.27 2q4iA4 LEU 104 HG -1.56 -0.08 -0.23 -0.04 1.64 -0.28 2q4iA4 LEU 104 HD13 -1.39 -0.01 -0.11 -0.04 0.93 -0.61 2q4iA4 LEU 104 HD23 -0.28 0.03 -0.05 -0.04 0.89 0.55 2q4iA4 SER 105 H -0.10 0.67 0.27 -0.55 8.46 8.75 2q4iA4 SER 105 HA 0.05 0.19 0.98 -0.75 4.49 4.96 2q4iA4 SER 105 HB2 0.06 0.03 -0.10 -0.04 3.95 3.91 2q4iA4 SER 105 HB3 0.12 0.01 -0.02 -0.04 3.93 4.00 2q4iA4 VAL 106 H 0.00 0.55 0.38 -0.55 8.24 8.62 2q4iA4 VAL 106 HA 0.03 0.01 1.04 -0.75 4.13 4.46 2q4iA4 VAL 106 HB 0.00 0.04 0.07 -0.04 2.12 2.19 2q4iA4 VAL 106 HG13 0.06 -0.04 -0.35 -0.04 0.97 0.60 2q4iA4 VAL 106 HG23 -0.24 0.02 -0.21 -0.04 0.95 0.48 2q4iA4 GLN 107 H 0.05 0.55 0.33 -0.55 8.47 8.85 2q4iA4 GLN 107 HA 0.11 0.23 0.78 -0.75 4.36 4.73 2q4iA4 GLN 107 HB2 0.07 0.07 -0.13 -0.04 2.15 2.11 2q4iA4 GLN 107 HB3 0.07 -0.05 0.03 -0.04 2.02 2.02 2q4iA4 GLN 107 HG2 0.08 -0.04 -0.06 -0.04 2.40 2.34 2q4iA4 GLN 107 HG3 0.09 0.07 0.16 -0.04 2.39 2.67 2q4iA4 GLN 107 HE21 0.05 -0.01 -0.02 -0.04 6.97 6.95 2q4iA4 GLN 107 HE22 0.06 -0.01 -0.02 -0.04 7.69 7.68 2q4iA4 GLY 108 H 0.15 0.52 0.39 -0.55 8.43 8.95 2q4iA4 GLY 108 HA2 0.10 0.02 0.39 -0.51 4.01 4.01 2q4iA4 GLY 108 HA3 0.12 0.13 0.89 -0.51 4.01 4.63 2q4iA4 PRO 109 HA 0.12 0.23 0.78 -0.51 4.44 5.07 2q4iA4 PRO 109 HB2 0.02 0.01 -0.01 -0.04 2.28 2.26 2q4iA4 PRO 109 HB3 0.05 -0.01 0.11 -0.04 2.02 2.13 2q4iA4 PRO 109 HG2 0.08 -0.02 0.16 -0.04 2.03 2.21 2q4iA4 PRO 109 HG3 0.07 0.03 0.16 -0.04 2.03 2.25 2q4iA4 PRO 109 HD2 0.11 0.23 0.35 -0.04 3.68 4.34 2q4iA4 PRO 109 HD3 0.09 0.08 0.32 -0.04 3.65 4.09 2q4iA4 TYR 110 H 0.19 0.79 0.32 -0.55 8.29 9.03 2q4iA4 TYR 110 HA 0.03 0.17 0.77 -0.75 4.56 4.77 2q4iA4 TYR 110 HB2 0.11 0.01 -0.09 -0.04 3.06 3.05 2q4iA4 TYR 110 HB3 0.15 -0.05 0.03 -0.04 2.98 3.06 2q4iA4 TYR 110 HD2 0.08 -0.02 -0.10 -0.04 7.15 7.06 2q4iA4 TYR 110 HE2 0.11 0.02 -0.16 -0.04 6.85 6.78 2q4iA4 LEU 111 H -0.15 0.30 0.04 -0.55 8.37 8.01 2q4iA4 LEU 111 HA -0.67 0.23 1.05 -0.75 4.35 4.20 2q4iA4 LEU 111 HB2 -0.60 0.23 0.11 -0.04 1.64 1.34 2q4iA4 LEU 111 HB3 -1.59 -0.08 0.07 -0.04 1.64 0.00 2q4iA4 LEU 111 HG -0.22 0.00 -0.15 -0.04 1.64 1.23 2q4iA4 LEU 111 HD13 -0.24 0.02 -0.06 -0.04 0.93 0.61 2q4iA4 LEU 111 HD23 -0.21 0.00 -0.10 -0.04 0.89 0.54 2q4iA4 THR 112 H -0.72 0.59 0.31 -0.55 8.28 7.91 2q4iA4 THR 112 HA -0.64 0.13 0.48 -0.75 4.39 3.61 2q4iA4 THR 112 HB -1.32 0.05 0.14 -0.04 4.32 3.15 2q4iA4 THR 112 HG23 -0.52 0.05 -0.00 -0.04 1.22 0.70 2q4iA4 TYR 113 H -0.90 -0.05 -0.37 -0.55 8.29 6.42 2q4iA4 TYR 113 HA -0.14 0.26 0.77 -0.75 4.56 4.69 2q4iA4 TYR 113 HB2 -0.11 0.06 0.09 -0.04 3.06 3.05 2q4iA4 TYR 113 HB3 -0.18 0.08 -0.14 -0.04 2.98 2.70 2q4iA4 TYR 113 HD2 -0.19 -0.05 -0.19 -0.04 7.15 6.68 2q4iA4 TYR 113 HE2 -0.18 -0.02 -0.26 -0.04 6.85 6.35 2q4iA4 GLU 114 H -0.43 0.26 -0.10 -0.55 8.60 7.77 2q4iA4 GLU 114 HA -0.05 0.09 0.41 -0.75 4.29 3.98 2q4iA4 GLU 114 HB2 -0.01 -0.03 0.17 -0.04 2.09 2.18 2q4iA4 GLU 114 HB3 0.09 0.13 -0.13 -0.04 1.99 2.04 2q4iA4 GLU 114 HG2 -0.50 -0.19 -0.12 -0.04 2.34 1.49 2q4iA4 GLU 114 HG3 -0.15 0.27 -0.21 -0.04 2.34 2.21 2q4iA4 ASP 115 H -0.05 0.09 0.17 -0.55 8.40 8.07 2q4iA4 ASP 115 HA -0.09 0.19 0.63 -0.75 4.63 4.60 2q4iA4 ASP 115 HB2 -0.05 -0.06 0.10 -0.04 2.71 2.65 2q4iA4 ASP 115 HB3 -0.15 0.07 0.11 -0.04 2.70 2.68 2q4iA4 SER 116 H -0.15 0.49 0.45 -0.55 8.46 8.69 2q4iA4 SER 116 HA 0.01 0.12 0.74 -0.75 4.49 4.61 2q4iA4 SER 116 HB2 0.04 0.03 0.13 -0.04 3.95 4.12 2q4iA4 SER 116 HB3 -0.04 0.00 -0.13 -0.04 3.93 3.73 2q4iA4 PHE 117 H 0.22 0.19 0.23 -0.55 8.34 8.42 2q4iA4 PHE 117 HA 0.01 0.35 1.14 -0.75 4.62 5.37 2q4iA4 PHE 117 HB2 0.01 -0.04 0.16 -0.04 3.15 3.23 2q4iA4 PHE 117 HB3 0.01 0.03 -0.01 -0.04 3.06 3.05 2q4iA4 PHE 117 HD2 0.01 -0.01 -0.16 -0.04 7.28 7.07 2q4iA4 PHE 117 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.24 2q4iA4 PHE 117 HZ -0.03 0.01 -0.05 -0.04 7.32 7.20 2q4iA4 LEU 118 H 0.09 0.57 0.34 -0.55 8.37 8.82 2q4iA4 LEU 118 HA 0.11 0.17 1.03 -0.75 4.35 4.91 2q4iA4 LEU 118 HB2 0.06 -0.05 -0.05 -0.04 1.64 1.56 2q4iA4 LEU 118 HB3 0.09 0.02 -0.16 -0.04 1.64 1.55 2q4iA4 LEU 118 HG 0.14 0.07 -0.26 -0.04 1.64 1.56 2q4iA4 LEU 118 HD13 0.12 -0.05 -0.29 -0.04 0.93 0.67 2q4iA4 LEU 118 HD23 0.26 -0.01 -0.35 -0.04 0.89 0.75 2q4iA4 ALA 119 H 0.08 0.56 0.41 -0.55 8.40 8.91 2q4iA4 ALA 119 HA 0.08 0.14 0.84 -0.75 4.34 4.65 2q4iA4 ALA 119 HB3 0.06 0.01 0.13 -0.04 1.41 1.57 2q4iA4 ILE 120 H 0.08 0.64 0.32 -0.55 8.25 8.74 2q4iA4 ILE 120 HA 0.06 0.11 0.77 -0.75 4.18 4.37 2q4iA4 ILE 120 HB 0.09 -0.08 -0.04 -0.04 1.89 1.81 2q4iA4 ILE 120 HG12 0.18 -0.00 -0.30 -0.04 1.49 1.33 2q4iA4 ILE 120 HG13 0.10 -0.03 -0.52 -0.04 1.21 0.72 2q4iA4 ILE 120 HG23 0.02 0.02 -0.29 -0.04 0.93 0.64 2q4iA4 ILE 120 HD13 0.13 -0.01 -0.42 -0.04 0.88 0.54 2q4iA4 THR 121 H 0.04 0.48 0.33 -0.55 8.28 8.58 2q4iA4 THR 121 HA 0.05 0.12 0.52 -0.75 4.39 4.32 2q4iA4 THR 121 HB 0.04 -0.03 -0.01 -0.04 4.32 4.28 2q4iA4 THR 121 HG23 0.05 -0.01 -0.21 -0.04 1.22 1.01 2q4iA4 GLY 122 H -0.00 0.34 0.10 -0.55 8.43 8.32 2q4iA4 GLY 122 HA2 0.01 0.32 0.36 -0.51 4.01 4.19 2q4iA4 GLY 122 HA3 -0.00 0.06 0.61 -0.51 4.01 4.17 2q4iA4 GLY 123 H -0.07 0.20 0.25 -0.55 8.43 8.27 2q4iA4 GLY 123 HA2 -0.51 -0.01 0.43 -0.51 4.01 3.41 2q4iA4 GLY 123 HA3 -0.19 0.19 0.42 -0.51 4.01 3.93 2q4iA4 ALA 124 H -0.24 0.71 0.34 -0.55 8.40 8.66 2q4iA4 ALA 124 HA -0.01 0.18 0.69 -0.75 4.34 4.44 2q4iA4 ALA 124 HB3 0.14 0.00 0.01 -0.04 1.41 1.52 2q4iA4 GLY 125 H 0.05 0.18 0.20 -0.55 8.43 8.31 2q4iA4 GLY 125 HA2 0.04 0.07 0.37 -0.51 4.01 3.98 2q4iA4 GLY 125 HA3 0.09 0.15 0.61 -0.51 4.01 4.34 2q4iA4 ILE 126 H -0.08 1.08 0.52 -0.55 8.25 9.21 2q4iA4 ILE 126 HA -0.16 0.07 0.65 -0.75 4.18 3.98 2q4iA4 ILE 126 HB -0.37 -0.02 0.13 -0.04 1.89 1.58 2q4iA4 ILE 126 HG12 -0.82 0.10 0.03 -0.04 1.49 0.76 2q4iA4 ILE 126 HG13 -1.55 0.04 -0.40 -0.04 1.21 -0.73 2q4iA4 ILE 126 HG23 -0.07 0.07 0.19 -0.04 0.93 1.08 2q4iA4 ILE 126 HD13 -0.88 -0.02 -0.02 -0.04 0.88 -0.09 2q4iA4 PHE 127 H -0.07 0.35 -0.18 -0.55 8.34 7.90 2q4iA4 PHE 127 HA -0.18 0.17 0.50 -0.75 4.62 4.35 2q4iA4 PHE 127 HB2 -0.24 0.15 0.08 -0.04 3.15 3.11 2q4iA4 PHE 127 HB3 -0.26 -0.05 0.02 -0.04 3.06 2.73 2q4iA4 PHE 127 HD2 -0.28 0.00 -0.25 -0.04 7.28 6.71 2q4iA4 PHE 127 HE2 -0.56 0.00 -0.22 -0.04 7.38 6.56 2q4iA4 PHE 127 HZ -1.51 -0.01 -0.13 -0.04 7.32 5.62 2q4iA4 GLU 128 H -0.03 0.24 -0.82 -0.55 8.60 7.45 2q4iA4 GLU 128 HA -0.02 0.04 0.00 -0.75 4.29 3.55 2q4iA4 GLU 128 HB2 -0.01 -0.15 0.02 -0.04 2.09 1.92 2q4iA4 GLU 128 HB3 -0.02 0.09 -0.00 -0.04 1.99 2.02 2q4iA4 GLU 128 HG2 -0.00 -0.01 0.08 -0.04 2.34 2.37 2q4iA4 GLU 128 HG3 0.00 -0.05 0.04 -0.04 2.34 2.29 2q4iA4 GLY 129 H 0.00 0.03 0.18 -0.55 8.43 8.09 2q4iA4 GLY 129 HA2 0.04 -0.06 0.32 -0.51 4.01 3.80 2q4iA4 GLY 129 HA3 0.03 0.20 0.53 -0.51 4.01 4.26 2q4iA4 ALA 130 H 0.02 0.07 -0.12 -0.55 8.40 7.82 2q4iA4 ALA 130 HA 0.04 0.34 0.52 -0.75 4.34 4.48 2q4iA4 ALA 130 HB3 -0.03 -0.03 -0.08 -0.04 1.41 1.24 2q4iA4 TYR 131 H -0.10 0.54 0.39 -0.55 8.29 8.57 2q4iA4 TYR 131 HA 0.01 0.22 0.50 -0.75 4.56 4.53 2q4iA4 TYR 131 HB2 0.01 -0.08 0.19 -0.04 3.06 3.14 2q4iA4 TYR 131 HB3 0.00 0.10 -0.06 -0.04 2.98 2.98 2q4iA4 TYR 131 HD2 0.00 0.11 -0.13 -0.04 7.15 7.09 2q4iA4 TYR 131 HE2 0.00 -0.01 -0.08 -0.04 6.85 6.72 2q4iA4 GLY 132 H 0.18 0.24 0.30 -0.55 8.43 8.61 2q4iA4 GLY 132 HA2 0.05 0.00 0.39 -0.51 4.01 3.94 2q4iA4 GLY 132 HA3 -0.01 0.39 1.09 -0.51 4.01 4.96 2q4iA4 GLN 133 H 0.13 0.28 0.30 -0.55 8.47 8.63 2q4iA4 GLN 133 HA 0.11 0.23 0.98 -0.75 4.36 4.93 2q4iA4 GLN 133 HB2 0.20 0.07 0.09 -0.04 2.15 2.47 2q4iA4 GLN 133 HB3 0.07 -0.03 -0.03 -0.04 2.02 1.99 2q4iA4 GLN 133 HG2 0.09 -0.04 0.10 -0.04 2.40 2.51 2q4iA4 GLN 133 HG3 0.34 -0.00 -0.22 -0.04 2.39 2.47 2q4iA4 GLN 133 HE21 -0.33 -0.00 -0.02 -0.04 6.97 6.58 2q4iA4 GLN 133 HE22 -0.23 0.00 -0.01 -0.04 7.69 7.41 2q4iA4 VAL 134 H 0.09 0.61 0.30 -0.55 8.24 8.69 2q4iA4 VAL 134 HA -0.08 0.29 1.02 -0.75 4.13 4.61 2q4iA4 VAL 134 HB -0.69 -0.02 -0.19 -0.04 2.12 1.18 2q4iA4 VAL 134 HG13 -0.19 0.01 -0.14 -0.04 0.97 0.61 2q4iA4 VAL 134 HG23 -1.02 0.01 -0.39 -0.04 0.95 -0.49 2q4iA4 LYS 135 H -0.11 0.45 0.25 -0.55 8.42 8.46 2q4iA4 LYS 135 HA -0.75 0.23 1.03 -0.75 4.32 4.08 2q4iA4 LYS 135 HB2 -0.33 -0.00 0.09 -0.04 1.87 1.58 2q4iA4 LYS 135 HB3 -0.15 -0.05 0.17 -0.04 1.79 1.72 2q4iA4 LYS 135 HG2 -0.34 -0.00 -0.35 -0.04 1.46 0.73 2q4iA4 LYS 135 HG3 -0.93 0.04 -0.04 -0.04 1.46 0.48 2q4iA4 LYS 135 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 2q4iA4 LYS 135 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 2q4iA4 LYS 135 HE2 -0.12 -0.00 -0.09 -0.04 2.99 2.73 2q4iA4 LYS 135 HE3 -0.12 -0.00 -0.08 -0.04 2.99 2.74 2q4iA4 LEU 136 H -0.34 0.96 0.43 -0.55 8.37 8.88 2q4iA4 LEU 136 HA -0.72 0.17 0.81 -0.75 4.35 3.86 2q4iA4 LEU 136 HB2 -0.01 -0.02 -0.05 -0.04 1.64 1.52 2q4iA4 LEU 136 HB3 -0.09 -0.04 0.21 -0.04 1.64 1.69 2q4iA4 LEU 136 HG -0.47 0.02 -0.10 -0.04 1.64 1.05 2q4iA4 LEU 136 HD13 0.15 -0.00 -0.09 -0.04 0.93 0.94 2q4iA4 LEU 136 HD23 -0.01 0.01 -0.44 -0.04 0.89 0.40 2q4iA4 GLN 137 H -0.39 0.72 0.33 -0.55 8.47 8.59 2q4iA4 GLN 137 HA -0.09 0.08 0.92 -0.75 4.36 4.52 2q4iA4 GLN 137 HB2 0.07 -0.01 0.12 -0.04 2.15 2.28 2q4iA4 GLN 137 HB3 0.02 0.05 -0.10 -0.04 2.02 1.94 2q4iA4 GLN 137 HG2 -0.04 0.00 -0.08 -0.04 2.40 2.25 2q4iA4 GLN 137 HG3 -0.06 -0.02 -0.26 -0.04 2.39 2.02 2q4iA4 GLN 137 HE21 0.26 0.02 -0.09 -0.04 6.97 7.13 2q4iA4 GLN 137 HE22 0.19 -0.01 -0.14 -0.04 7.69 7.68 2q4iA4 GLN 138 H -0.01 0.15 0.02 -0.55 8.47 8.08 2q4iA4 GLN 138 HA 0.07 0.14 0.77 -0.75 4.36 4.58 2q4iA4 GLN 138 HB2 0.05 0.01 -0.09 -0.04 2.15 2.09 2q4iA4 GLN 138 HB3 0.06 0.03 -0.08 -0.04 2.02 1.98 2q4iA4 GLN 138 HG2 0.21 0.02 -0.11 -0.04 2.40 2.48 2q4iA4 GLN 138 HG3 0.29 -0.02 -0.10 -0.04 2.39 2.52 2q4iA4 GLN 138 HE21 -0.06 0.19 0.12 -0.04 6.97 7.19 2q4iA4 GLN 138 HE22 0.08 -0.11 -0.14 -0.04 7.69 7.49 2q4iA4 LEU 139 H 0.10 0.42 0.16 -0.55 8.37 8.50 2q4iA4 LEU 139 HA 0.06 0.12 0.64 -0.75 4.35 4.42 2q4iA4 LEU 139 HB2 0.11 0.01 -0.05 -0.04 1.64 1.67 2q4iA4 LEU 139 HB3 0.07 0.00 -0.25 -0.04 1.64 1.42 2q4iA4 LEU 139 HG 0.07 -0.02 -0.34 -0.04 1.64 1.31 2q4iA4 LEU 139 HD13 0.14 -0.06 -0.21 -0.04 0.93 0.76 2q4iA4 LEU 139 HD23 0.20 -0.01 -0.12 -0.04 0.89 0.91 2q4iA4 VAL 140 H 0.11 0.42 0.20 -0.55 8.24 8.42 2q4iA4 VAL 140 HA 0.09 0.19 0.71 -0.75 4.13 4.37 2q4iA4 VAL 140 HB 0.06 -0.18 0.20 -0.04 2.12 2.16 2q4iA4 VAL 140 HG13 0.05 0.02 -0.06 -0.04 0.97 0.94 2q4iA4 VAL 140 HG23 0.04 0.04 -0.08 -0.04 0.95 0.91 2q4iA4 TYR 141 H 0.20 0.23 0.08 -0.55 8.29 8.26 2q4iA4 TYR 141 HA 0.10 0.11 0.82 -0.75 4.56 4.83 2q4iA4 TYR 141 HB2 0.09 0.08 0.07 -0.04 3.06 3.25 2q4iA4 TYR 141 HB3 0.07 0.02 0.15 -0.04 2.98 3.18 2q4iA4 TYR 141 HD2 0.16 0.00 -0.02 -0.04 7.15 7.26 2q4iA4 TYR 141 HE2 0.29 -0.01 -0.05 -0.04 6.85 7.04 2q4iA4 PRO 142 HA -0.05 0.07 0.36 -0.51 4.44 4.30 2q4iA4 PRO 142 HB2 -0.26 0.02 0.13 -0.04 2.28 2.13 2q4iA4 PRO 142 HB3 -1.34 0.00 0.05 -0.04 2.02 0.70 2q4iA4 PRO 142 HG2 -0.17 0.05 -0.11 -0.04 2.03 1.75 2q4iA4 PRO 142 HG3 -0.28 0.03 0.02 -0.04 2.03 1.76 2q4iA4 PRO 142 HD2 -0.14 0.09 0.29 -0.04 3.68 3.88 2q4iA4 PRO 142 HD3 -0.35 0.11 -0.03 -0.04 3.65 3.34 2q4iA4 THR 143 H 0.00 0.09 -0.35 -0.55 8.28 7.48 2q4iA4 THR 143 HA -0.00 0.14 0.74 -0.75 4.39 4.52 2q4iA4 THR 143 HB 0.02 0.04 0.06 -0.04 4.32 4.41 2q4iA4 THR 143 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.13 2q4iA4 LYS 144 H 0.08 0.39 0.27 -0.55 8.42 8.60 2q4iA4 LYS 144 HA 0.15 0.32 1.15 -0.75 4.32 5.19 2q4iA4 LYS 144 HB2 0.11 -0.15 0.12 -0.04 1.87 1.90 2q4iA4 LYS 144 HB3 0.19 0.03 -0.03 -0.04 1.79 1.93 2q4iA4 LYS 144 HG2 0.07 0.03 -0.10 -0.04 1.46 1.42 2q4iA4 LYS 144 HG3 0.06 -0.10 -0.16 -0.04 1.46 1.22 2q4iA4 LYS 144 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 2q4iA4 LYS 144 HD3 0.00 -0.02 -0.09 -0.04 1.68 1.53 2q4iA4 LYS 144 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.85 2q4iA4 LYS 144 HE3 0.01 -0.11 -0.01 -0.04 2.99 2.84 2q4iA4 LEU 145 H 0.24 0.64 0.37 -0.55 8.37 9.07 2q4iA4 LEU 145 HA 0.08 0.17 0.92 -0.75 4.35 4.76 2q4iA4 LEU 145 HB2 0.31 -0.04 0.07 -0.04 1.64 1.93 2q4iA4 LEU 145 HB3 -0.03 0.01 -0.03 -0.04 1.64 1.55 2q4iA4 LEU 145 HG 0.07 0.08 -0.21 -0.04 1.64 1.54 2q4iA4 LEU 145 HD13 0.05 0.01 -0.27 -0.04 0.93 0.67 2q4iA4 LEU 145 HD23 -0.14 -0.02 -0.16 -0.04 0.89 0.53 2q4iA4 PHE 146 H -0.05 0.56 0.36 -0.55 8.34 8.65 2q4iA4 PHE 146 HA -0.25 0.28 1.07 -0.75 4.62 4.97 2q4iA4 PHE 146 HB2 -0.19 -0.01 -0.02 -0.04 3.15 2.89 2q4iA4 PHE 146 HB3 -0.18 -0.06 0.09 -0.04 3.06 2.87 2q4iA4 PHE 146 HD2 -0.93 -0.02 -0.08 -0.04 7.28 6.21 2q4iA4 PHE 146 HE2 -0.19 -0.02 -0.07 -0.04 7.38 7.06 2q4iA4 PHE 146 HZ -0.06 -0.03 -0.07 -0.04 7.32 7.11 2q4iA4 TYR 147 H -0.70 0.51 0.38 -0.55 8.29 7.94 2q4iA4 TYR 147 HA -0.41 0.37 1.18 -0.75 4.56 4.95 2q4iA4 TYR 147 HB2 -0.19 -0.07 0.05 -0.04 3.06 2.80 2q4iA4 TYR 147 HB3 -0.61 -0.01 -0.10 -0.04 2.98 2.22 2q4iA4 TYR 147 HD2 -0.11 0.03 -0.32 -0.04 7.15 6.71 2q4iA4 TYR 147 HE2 0.14 -0.00 -0.21 -0.04 6.85 6.74 2q4iA4 THR 148 H -0.39 0.50 0.26 -0.55 8.28 8.10 2q4iA4 THR 148 HA -0.37 0.32 1.15 -0.75 4.39 4.74 2q4iA4 THR 148 HB -0.33 -0.09 0.18 -0.04 4.32 4.04 2q4iA4 THR 148 HG23 -0.61 0.01 -0.23 -0.04 1.22 0.35 2q4iA4 PHE 149 H 0.02 0.75 0.29 -0.55 8.34 8.85 2q4iA4 PHE 149 HA -0.18 0.08 0.75 -0.75 4.62 4.52 2q4iA4 PHE 149 HB2 -0.21 -0.02 0.18 -0.04 3.15 3.06 2q4iA4 PHE 149 HB3 -0.18 0.03 -0.04 -0.04 3.06 2.82 2q4iA4 PHE 149 HD2 -0.25 0.13 -0.11 -0.04 7.28 7.01 2q4iA4 PHE 149 HE2 -0.62 -0.00 -0.20 -0.04 7.38 6.51 2q4iA4 PHE 149 HZ -2.76 -0.02 -0.18 -0.04 7.32 4.32 2q4iA4 TYR 150 H 0.13 0.56 0.26 -0.55 8.29 8.70 2q4iA4 TYR 150 HA 0.01 0.10 0.65 -0.75 4.56 4.56 2q4iA4 TYR 150 HB2 0.02 -0.03 0.33 -0.04 3.06 3.34 2q4iA4 TYR 150 HB3 -0.00 -0.02 0.13 -0.04 2.98 3.04 2q4iA4 TYR 150 HD2 0.05 0.06 0.00 -0.04 7.15 7.22 2q4iA4 TYR 150 HE2 0.07 -0.06 -0.01 -0.04 6.85 6.81 2q4iA4 LEU 151 H -0.00 0.62 -0.01 -0.55 8.37 8.43 2q4iA4 LEU 151 HA -0.05 0.13 0.49 -0.75 4.35 4.17 2q4iA4 LEU 151 HB2 -0.05 0.06 0.20 -0.04 1.64 1.81 2q4iA4 LEU 151 HB3 -0.07 0.03 -0.05 -0.04 1.64 1.51 2q4iA4 LEU 151 HG 0.02 -0.06 -0.10 -0.04 1.64 1.45 2q4iA4 LEU 151 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.69 2q4iA4 LEU 151 HD23 -0.11 0.01 -0.11 -0.04 0.89 0.64 2q4iA4 LYS 152 H -0.33 0.68 0.51 -0.55 8.42 8.73 2q4iA4 LYS 152 HA -0.22 0.38 1.15 -0.75 4.32 4.87 2q4iA4 LYS 152 HB2 -1.80 -0.04 0.02 -0.04 1.87 0.02 2q4iA4 LYS 152 HB3 -0.65 -0.01 0.10 -0.04 1.79 1.18 2q4iA4 LYS 152 HG2 -0.17 0.08 -0.13 -0.04 1.46 1.20 2q4iA4 LYS 152 HG3 -0.24 0.04 -0.15 -0.04 1.46 1.07 2q4iA4 LYS 152 HD2 -0.25 -0.06 -0.05 -0.04 1.69 1.30 2q4iA4 LYS 152 HD3 -0.07 -0.00 -0.04 -0.04 1.68 1.52 2q4iA4 LYS 152 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.87 2q4iA4 LYS 152 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.88 2q4iA4 GLY 153 H -0.08 0.23 0.18 -0.55 8.43 8.21 2q4iA4 GLY 153 HA2 0.17 -0.04 0.32 -0.51 4.01 3.95 2q4iA4 GLY 153 HA3 0.27 0.29 0.49 -0.51 4.01 4.55 2q4iA4 LEU 154 H -0.06 0.02 -0.33 -0.55 8.37 7.46 2q4iA4 LEU 154 HA -0.05 0.21 0.32 -0.75 4.35 4.08 2q4iA4 LEU 154 HB2 -0.08 -0.03 -0.04 -0.04 1.64 1.45 2q4iA4 LEU 154 HB3 -0.11 0.02 -0.03 -0.04 1.64 1.47 2q4iA4 LEU 154 HG -0.11 0.09 -0.07 -0.04 1.64 1.50 2q4iA4 LEU 154 HD13 -0.05 0.00 -0.30 -0.04 0.93 0.54 2q4iA4 LEU 154 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.64 2q4iA4 ALA 155 H -0.07 0.22 0.16 -0.55 8.40 8.16 2q4iA4 ALA 155 HA -0.03 0.10 0.51 -0.75 4.34 4.17 2q4iA4 ALA 155 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.39 2q4iA4 ASN 156 H -0.10 0.16 -0.11 -0.55 8.53 7.94 2q4iA4 ASN 156 HA -0.06 0.18 0.82 -0.75 4.76 4.94 2q4iA4 ASN 156 HB2 -0.12 -0.01 -0.07 -0.04 2.88 2.65 2q4iA4 ASN 156 HB3 -0.09 0.03 0.02 -0.04 2.79 2.72 2q4iA4 ASN 156 HD21 -0.04 -0.04 -0.04 -0.04 7.03 6.87 2q4iA4 ASN 156 HD22 -0.05 -0.04 0.08 -0.04 7.74 7.69 2q4iA4 ASP 157 H -0.07 0.09 0.08 -0.55 8.40 7.95 2q4iA4 ASP 157 HA -0.08 0.06 0.42 -0.75 4.63 4.28 2q4iA4 ASP 157 HB2 -0.06 -0.05 0.03 -0.04 2.71 2.58 2q4iA4 ASP 157 HB3 -0.06 0.08 -0.05 -0.04 2.70 2.63 2q4iA4 LEU 158 H -0.11 0.08 0.10 -0.55 8.37 7.89 2q4iA4 LEU 158 HA -0.27 0.10 0.32 -0.75 4.35 3.75 2q4iA4 LEU 158 HB2 -0.11 -0.03 0.00 -0.04 1.64 1.47 2q4iA4 LEU 158 HB3 -0.17 0.03 -0.10 -0.04 1.64 1.36 2q4iA4 LEU 158 HG -0.14 0.02 -0.00 -0.04 1.64 1.48 2q4iA4 LEU 158 HD13 -0.07 0.00 -0.15 -0.04 0.93 0.67 2q4iA4 LEU 158 HD23 -0.30 0.00 -0.08 -0.04 0.89 0.48 2q4iA4 PRO 159 HA -0.13 0.06 0.40 -0.51 4.44 4.26 2q4iA4 PRO 159 HB2 -0.19 -0.12 -0.00 -0.04 2.28 1.92 2q4iA4 PRO 159 HB3 -0.26 0.08 0.12 -0.04 2.02 1.92 2q4iA4 PRO 159 HG2 -0.51 -0.03 0.04 -0.04 2.03 1.49 2q4iA4 PRO 159 HG3 -1.25 0.07 0.06 -0.04 2.03 0.87 2q4iA4 PRO 159 HD2 -0.45 0.09 0.17 -0.04 3.68 3.44 2q4iA4 PRO 159 HD3 -0.42 0.20 0.16 -0.04 3.65 3.54 2q4iA4 LEU 160 H -0.05 0.15 0.16 -0.55 8.37 8.09 2q4iA4 LEU 160 HA -0.02 0.16 0.35 -0.75 4.35 4.08 2q4iA4 LEU 160 HB2 0.00 -0.04 0.09 -0.04 1.64 1.65 2q4iA4 LEU 160 HB3 0.00 0.03 0.00 -0.04 1.64 1.63 2q4iA4 LEU 160 HG -0.02 -0.02 0.11 -0.04 1.64 1.66 2q4iA4 LEU 160 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 2q4iA4 LEU 160 HD23 -0.02 0.03 -0.00 -0.04 0.89 0.86 2q4iA4 GLU 161 H 0.01 0.07 -0.24 -0.55 8.60 7.89 2q4iA4 GLU 161 HA 0.05 0.10 0.38 -0.75 4.29 4.07 2q4iA4 GLU 161 HB2 0.09 0.06 0.07 -0.04 2.09 2.27 2q4iA4 GLU 161 HB3 0.07 -0.01 0.06 -0.04 1.99 2.07 2q4iA4 GLU 161 HG2 0.08 -0.08 -0.07 -0.04 2.34 2.22 2q4iA4 GLU 161 HG3 0.15 0.05 -0.32 -0.04 2.34 2.18 2q4iA4 LEU 162 H -0.02 0.49 -0.54 -0.55 8.37 7.76 2q4iA4 LEU 162 HA 0.11 0.10 0.83 -0.75 4.35 4.64 2q4iA4 LEU 162 HB2 -0.08 0.16 -0.04 -0.04 1.64 1.64 2q4iA4 LEU 162 HB3 0.06 -0.02 0.08 -0.04 1.64 1.72 2q4iA4 LEU 162 HG -0.05 -0.08 -0.13 -0.04 1.64 1.33 2q4iA4 LEU 162 HD13 -0.12 0.00 -0.04 -0.04 0.93 0.72 2q4iA4 LEU 162 HD23 0.32 0.02 -0.10 -0.04 0.89 1.08 2q4iA4 THR 163 H 0.02 0.46 -0.17 -0.55 8.28 8.04 2q4iA4 THR 163 HA 0.03 0.27 1.14 -0.75 4.39 5.09 2q4iA4 THR 163 HB 0.00 -0.01 0.18 -0.04 4.32 4.45 2q4iA4 THR 163 HG23 -0.04 -0.00 -0.20 -0.04 1.22 0.94 2q4iA4 GLY 164 H 0.06 0.04 -0.19 -0.55 8.43 7.80 2q4iA4 GLY 164 HA2 0.04 0.03 0.50 -0.51 4.01 4.07 2q4iA4 GLY 164 HA3 0.06 -0.01 0.24 -0.51 4.01 3.79 2q4iA4 THR 165 H 0.04 0.04 0.14 -0.55 8.28 7.96 2q4iA4 THR 165 HA 0.06 0.09 0.35 -0.75 4.39 4.14 2q4iA4 THR 165 HB 0.04 -0.04 0.10 -0.04 4.32 4.38 2q4iA4 THR 165 HG23 0.04 0.04 -0.04 -0.04 1.22 1.23 2q4iA4 PRO 166 HA 0.18 -0.08 -0.09 -0.51 4.44 3.94 2q4iA4 PRO 166 HB2 0.18 0.01 -0.22 -0.04 2.28 2.21 2q4iA4 PRO 166 HB3 0.36 0.03 -0.04 -0.04 2.02 2.33 2q4iA4 PRO 166 HG2 0.18 -0.00 -0.00 -0.04 2.03 2.17 2q4iA4 PRO 166 HG3 0.15 0.01 0.05 -0.04 2.03 2.20 2q4iA4 PRO 166 HD2 0.09 0.05 0.10 -0.04 3.68 3.88 2q4iA4 PRO 166 HD3 0.08 0.15 0.15 -0.04 3.65 3.99 2q4iA4 VAL 167 H 0.23 0.48 0.08 -0.55 8.24 8.48 2q4iA4 VAL 167 HA 0.04 0.10 0.61 -0.75 4.13 4.13 2q4iA4 VAL 167 HB 0.11 0.05 0.09 -0.04 2.12 2.34 2q4iA4 VAL 167 HG13 -0.04 0.01 -0.18 -0.04 0.97 0.72 2q4iA4 VAL 167 HG23 0.03 -0.04 0.02 -0.04 0.95 0.91 2q4iA4 PRO 168 HA -0.11 0.05 0.31 -0.51 4.44 4.18 2q4iA4 PRO 168 HB2 -0.03 -0.03 0.01 -0.04 2.28 2.19 2q4iA4 PRO 168 HB3 -0.04 0.02 0.02 -0.04 2.02 1.98 2q4iA4 PRO 168 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.01 2q4iA4 PRO 168 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 2q4iA4 PRO 168 HD2 -0.01 0.04 0.14 -0.04 3.68 3.81 2q4iA4 PRO 168 HD3 0.01 0.26 0.26 -0.04 3.65 4.13 2q4iA4 PRO 169 HA -0.02 0.08 0.44 -0.51 4.44 4.43 2q4iA4 PRO 169 HB2 -0.14 -0.00 -0.10 -0.04 2.28 2.00 2q4iA4 PRO 169 HB3 -0.67 0.02 0.05 -0.04 2.02 1.38 2q4iA4 PRO 169 HG2 -0.18 -0.00 0.04 -0.04 2.03 1.85 2q4iA4 PRO 169 HG3 -0.48 -0.00 0.00 -0.04 2.03 1.51 2q4iA4 PRO 169 HD2 -0.23 0.03 0.15 -0.04 3.68 3.59 2q4iA4 PRO 169 HD3 -0.81 0.18 0.11 -0.04 3.65 3.09 2q4iA4 SER 170 H 0.01 0.32 0.21 -0.55 8.46 8.45 2q4iA4 SER 170 HA -0.01 0.13 0.46 -0.75 4.49 4.32 2q4iA4 SER 170 HB2 -0.02 -0.03 0.13 -0.04 3.95 3.99 2q4iA4 SER 170 HB3 -0.03 0.20 -0.33 -0.04 3.93 3.73 2q4iA4 LYS 171 H 0.00 0.16 0.13 -0.55 8.42 8.16 2q4iA4 LYS 171 HA 0.02 0.12 0.37 -0.75 4.32 4.08 2q4iA4 LYS 171 HB2 0.02 0.03 0.08 -0.04 1.87 1.96 2q4iA4 LYS 171 HB3 0.02 0.06 0.13 -0.04 1.79 1.96 2q4iA4 LYS 171 HG2 -0.00 -0.11 0.09 -0.04 1.46 1.39 2q4iA4 LYS 171 HG3 -0.00 0.05 -0.21 -0.04 1.46 1.25 2q4iA4 LYS 171 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2q4iA4 LYS 171 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 2q4iA4 LYS 171 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2q4iA4 LYS 171 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2q4iA4 ASP 172 H -0.02 0.01 -0.21 -0.55 8.40 7.63 2q4iA4 ASP 172 HA -0.03 0.35 1.00 -0.75 4.63 5.20 2q4iA4 ASP 172 HB2 -0.03 -0.05 0.02 -0.04 2.71 2.61 2q4iA4 ASP 172 HB3 -0.03 0.03 0.11 -0.04 2.70 2.76 2q4iA4 ILE 173 H -0.07 0.14 -0.41 -0.55 8.25 7.36 2q4iA4 ILE 173 HA -0.13 0.01 0.22 -0.75 4.18 3.53 2q4iA4 ILE 173 HB -0.43 0.02 -0.09 -0.04 1.89 1.35 2q4iA4 ILE 173 HG12 -0.16 -0.05 -0.05 -0.04 1.49 1.19 2q4iA4 ILE 173 HG13 -0.10 0.04 -0.08 -0.04 1.21 1.03 2q4iA4 ILE 173 HG23 -0.12 -0.02 -0.05 -0.04 0.93 0.70 2q4iA4 ILE 173 HD13 -0.39 -0.01 -0.34 -0.04 0.88 0.10 2q4iA4 GLU 174 H -0.18 0.20 0.10 -0.55 8.60 8.17 2q4iA4 GLU 174 HA -0.18 0.15 0.64 -0.75 4.29 4.14 2q4iA4 GLU 174 HB2 -0.10 -0.08 0.02 -0.04 2.09 1.88 2q4iA4 GLU 174 HB3 -0.11 0.04 0.02 -0.04 1.99 1.89 2q4iA4 GLU 174 HG2 -0.08 0.24 -0.46 -0.04 2.34 2.00 2q4iA4 GLU 174 HG3 -0.06 -0.11 -0.07 -0.04 2.34 2.06 2q4iA4 PRO 175 HA -0.32 0.05 0.50 -0.51 4.44 4.16 2q4iA4 PRO 175 HB2 -0.46 -0.01 -0.07 -0.04 2.28 1.70 2q4iA4 PRO 175 HB3 -1.01 -0.00 -0.01 -0.04 2.02 0.97 2q4iA4 PRO 175 HG2 -1.18 0.02 -0.04 -0.04 2.03 0.79 2q4iA4 PRO 175 HG3 -0.92 0.01 -0.05 -0.04 2.03 1.03 2q4iA4 PRO 175 HD2 -0.26 0.10 0.11 -0.04 3.68 3.59 2q4iA4 PRO 175 HD3 -0.27 0.15 0.05 -0.04 3.65 3.54 2q4iA4 ALA 176 H -0.10 0.80 0.34 -0.55 8.40 8.89 2q4iA4 ALA 176 HA -0.06 0.11 0.48 -0.75 4.34 4.12 2q4iA4 ALA 176 HB3 -0.02 -0.01 0.19 -0.04 1.41 1.54 2q4iA4 PRO 177 HA -0.03 0.12 0.42 -0.51 4.44 4.44 2q4iA4 PRO 177 HB2 -0.02 -0.03 0.05 -0.04 2.28 2.25 2q4iA4 PRO 177 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 2q4iA4 PRO 177 HG2 -0.02 0.02 0.09 -0.04 2.03 2.07 2q4iA4 PRO 177 HG3 -0.04 0.12 0.08 -0.04 2.03 2.15 2q4iA4 PRO 177 HD2 -0.03 0.03 0.23 -0.04 3.68 3.87 2q4iA4 PRO 177 HD3 -0.05 0.24 0.25 -0.04 3.65 4.05 2q4iA4 GLU 178 H -0.01 0.15 -0.20 -0.55 8.60 7.99 2q4iA4 GLU 178 HA -0.00 0.09 0.48 -0.75 4.29 4.11 2q4iA4 GLU 178 HB2 0.00 0.10 -0.05 -0.04 2.09 2.10 2q4iA4 GLU 178 HB3 -0.00 -0.07 -0.05 -0.04 1.99 1.83 2q4iA4 GLU 178 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.26 2q4iA4 GLU 178 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.31 2q4iA4 ALA 179 H 0.00 0.26 -0.28 -0.55 8.40 7.84 2q4iA4 ALA 179 HA 0.03 0.24 0.67 -0.75 4.34 4.52 2q4iA4 ALA 179 HB3 0.11 0.08 -0.04 -0.04 1.41 1.52 2q4iA4 LYS 180 H 0.01 0.38 -0.18 -0.55 8.42 8.07 2q4iA4 LYS 180 HA 0.14 0.05 0.48 -0.75 4.32 4.24 2q4iA4 LYS 180 HB2 -0.01 0.09 0.08 -0.04 1.87 1.98 2q4iA4 LYS 180 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 2q4iA4 LYS 180 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.34 2q4iA4 LYS 180 HG3 -0.11 0.05 -0.14 -0.04 1.46 1.21 2q4iA4 LYS 180 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 2q4iA4 LYS 180 HD3 -0.09 -0.02 -0.03 -0.04 1.68 1.50 2q4iA4 LYS 180 HE2 -0.13 0.52 -0.24 -0.04 2.99 3.10 2q4iA4 LYS 180 HE3 -0.06 -0.15 -0.17 -0.04 2.99 2.57 2q4iA4 ALA 181 H 0.00 0.15 -0.49 -0.55 8.40 7.52 2q4iA4 ALA 181 HA 0.00 0.11 0.52 -0.75 4.34 4.22 2q4iA4 ALA 181 HB3 -0.00 -0.03 0.10 -0.04 1.41 1.44 2q4iA4 LEU 182 H -0.03 0.26 -0.51 -0.55 8.37 7.54 2q4iA4 LEU 182 HA -0.18 0.07 0.22 -0.75 4.35 3.71 2q4iA4 LEU 182 HB2 -0.02 0.15 0.07 -0.04 1.64 1.81 2q4iA4 LEU 182 HB3 -0.11 -0.09 0.13 -0.04 1.64 1.52 2q4iA4 LEU 182 HG -0.03 0.10 -0.47 -0.04 1.64 1.19 2q4iA4 LEU 182 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.85 2q4iA4 LEU 182 HD23 -0.24 0.01 -0.01 -0.04 0.89 0.61 2q4iA4 GLU 183 H -0.02 0.30 -0.17 -0.55 8.60 8.16 2q4iA4 GLU 183 HA -0.00 0.16 0.56 -0.75 4.29 4.25 2q4iA4 GLU 183 HB2 -0.00 -0.07 0.06 -0.04 2.09 2.04 2q4iA4 GLU 183 HB3 0.00 -0.06 0.05 -0.04 1.99 1.95 2q4iA4 GLU 183 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 2q4iA4 GLU 183 HG3 -0.00 0.10 -0.15 -0.04 2.34 2.24 2q4iA4 PRO 184 HA 0.02 0.10 0.32 -0.51 4.44 4.37 2q4iA4 PRO 184 HB2 0.02 -0.02 0.06 -0.04 2.28 2.29 2q4iA4 PRO 184 HB3 0.03 0.03 0.05 -0.04 2.02 2.08 2q4iA4 PRO 184 HG2 0.02 0.03 0.09 -0.04 2.03 2.12 2q4iA4 PRO 184 HG3 0.03 0.08 0.09 -0.04 2.03 2.19 2q4iA4 PRO 184 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 2q4iA4 PRO 184 HD3 0.01 0.23 0.26 -0.04 3.65 4.11 2q4iA4 SER 185 H 0.01 0.08 -0.26 -0.55 8.46 7.74 2q4iA4 SER 185 HA 0.02 0.09 0.44 -0.75 4.49 4.29 2q4iA4 SER 185 HB2 0.02 0.02 0.09 -0.04 3.95 4.03 2q4iA4 SER 185 HB3 0.01 -0.03 0.07 -0.04 3.93 3.94 2q4iA4 GLY 186 H -0.00 0.60 -0.52 -0.55 8.43 7.97 2q4iA4 GLY 186 HA2 0.03 0.26 0.77 -0.51 4.01 4.56 2q4iA4 GLY 186 HA3 0.00 -0.10 -0.03 -0.51 4.01 3.37 2q4iA4 VAL 187 H 0.00 0.43 -0.12 -0.55 8.24 8.00 2q4iA4 VAL 187 HA -0.05 0.11 1.00 -0.75 4.13 4.44 2q4iA4 VAL 187 HB -0.23 -0.05 0.19 -0.04 2.12 1.99 2q4iA4 VAL 187 HG13 -0.35 0.06 -0.26 -0.04 0.97 0.37 2q4iA4 VAL 187 HG23 0.06 -0.00 -0.24 -0.04 0.95 0.73 2q4iA4 ILE 188 H 0.11 0.28 0.24 -0.55 8.25 8.32 2q4iA4 ILE 188 HA 0.09 0.20 0.92 -0.75 4.18 4.64 2q4iA4 ILE 188 HB 0.09 -0.10 0.13 -0.04 1.89 1.97 2q4iA4 ILE 188 HG12 0.17 0.14 0.16 -0.04 1.49 1.91 2q4iA4 ILE 188 HG13 0.09 -0.00 -0.34 -0.04 1.21 0.91 2q4iA4 ILE 188 HG23 0.20 0.05 -0.19 -0.04 0.93 0.96 2q4iA4 ILE 188 HD13 0.20 -0.03 -0.30 -0.04 0.88 0.72 2q4iA4 SER 189 H -0.03 0.12 0.13 -0.55 8.46 8.12 2q4iA4 SER 189 HA 0.01 0.04 0.48 -0.75 4.49 4.27 2q4iA4 SER 189 HB2 -0.21 -0.05 0.17 -0.04 3.95 3.82 2q4iA4 SER 189 HB3 -0.08 0.06 0.02 -0.04 3.93 3.88 2q4iA4 ASN 190 H 0.01 0.13 0.21 -0.55 8.53 8.33 2q4iA4 ASN 190 HA -0.12 0.05 0.30 -0.75 4.76 4.25 2q4iA4 ASN 190 HB2 -0.06 0.03 -0.24 -0.04 2.88 2.57 2q4iA4 ASN 190 HB3 -0.09 0.04 0.10 -0.04 2.79 2.80 2q4iA4 ASN 190 HD21 -0.04 -0.00 -0.02 -0.04 7.03 6.93 2q4iA4 ASN 190 HD22 -0.04 0.02 -0.05 -0.04 7.74 7.62 2q4iA4 TYR 191 H 0.19 0.25 -0.11 -0.55 8.29 8.07 2q4iA4 TYR 191 HA 0.01 0.01 0.26 -0.75 4.56 4.07 2q4iA4 TYR 191 HB2 -0.01 0.01 -0.25 -0.04 3.06 2.76 2q4iA4 TYR 191 HB3 0.00 -0.07 0.12 -0.04 2.98 3.00 2q4iA4 TYR 191 HD2 -0.02 0.11 -0.15 -0.04 7.15 7.04 2q4iA4 TYR 191 HE2 -0.02 0.01 -0.08 -0.04 6.85 6.72 2q4iA4 THR 192 H 0.08 0.11 0.33 -0.55 8.28 8.25 2q4iA4 THR 192 HA -0.13 0.16 0.53 -0.75 4.39 4.19 2q4iA4 THR 192 HB 0.04 -0.17 0.17 -0.04 4.32 4.32 2q4iA4 THR 192 HG23 -0.19 0.01 -0.03 -0.04 1.22 0.96 2q4iA4 ASN 193 H -0.15 0.14 0.07 -0.55 8.53 8.04 2q4iA4 ASN 193 HA -0.01 0.22 0.50 -0.75 4.76 4.71 2q4iA4 ASN 193 HB2 -0.08 0.09 -0.22 -0.04 2.88 2.62 2q4iA4 ASN 193 HB3 -0.10 -0.01 0.02 -0.04 2.79 2.66 2q4iA4 ASN 193 HD21 0.02 0.02 -0.00 -0.04 7.03 7.03 2q4iA4 ASN 193 HD22 -0.02 -0.02 -0.00 -0.04 7.74 7.65