============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 1 1.000 10.243 20.907 -5.594 -99.200 -91.000 TYR 3 0.840 9.304 22.481 -11.515 -99.200 -91.000 PHE 6 1.000 -0.931 16.978 -7.469 -99.200 -91.000 PHE 22 1.000 2.261 7.441 -11.023 -99.200 -91.000 PHE 28 1.000 -1.630 28.312 -11.855 -99.200 -91.000 HIS 29 0.900 -2.950 35.935 -11.597 -99.200 -91.000 PHE 38 1.000 -10.190 22.361 -9.730 -99.200 -91.000 TYR 40 0.840 -15.419 18.831 -5.305 -99.200 -91.000 TYR 48 0.840 -12.777 17.084 -7.977 -99.200 -91.000 TYR 62 0.840 -21.336 21.359 -22.795 -99.200 -91.000 TYR 86 0.840 -16.006 22.322 -30.265 -99.200 -91.000 PHE 94 1.000 -8.635 5.845 -24.737 -99.200 -91.000 PHE 98 1.000 -22.160 3.335 -19.617 -99.200 -91.000 PHE 102 1.000 -13.787 5.862 -19.024 -99.200 -91.000 PHE 103 1.000 -12.370 -2.177 -20.600 -99.200 -91.000 HIS 129 0.900 -9.133 20.633 -25.155 -99.200 -91.000 TYR 144 0.840 -25.608 21.578 -17.336 -99.200 -91.000 TYR 145 0.840 -23.575 27.496 -9.806 -99.200 -91.000 TRP 155 1.040 -22.847 27.900 -15.473 -99.200 -91.000 TRP6 155 1.020 -22.769 26.411 -17.321 -99.200 -91.000 TYR 162 0.840 -9.204 31.557 -12.570 -99.200 -91.000 PHE 163 1.000 -18.155 26.507 -16.249 -99.200 -91.000 TYR 177 0.840 -23.010 17.895 -14.163 -99.200 -91.000 TRP 178 1.040 -17.963 20.510 -9.107 -99.200 -91.000 TRP6 178 1.020 -16.197 22.023 -9.575 -99.200 -91.000 PHE 180 1.000 -19.076 30.734 -11.610 -99.200 -91.000 TRP 194 1.040 6.061 12.378 -13.003 -99.200 -91.000 TRP6 194 1.020 6.601 10.637 -11.485 -99.200 -91.000 PHE 197 1.000 3.713 2.219 -13.322 -99.200 -91.000 TRP 204 1.040 -3.131 -1.121 -6.724 -99.200 -91.000 TRP6 204 1.020 -2.784 1.213 -6.954 -99.200 -91.000 HIS 217 0.900 -0.988 20.856 -26.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iiqA1 PHE 79 HA -0.03 -0.04 0.17 -0.75 4.62 3.97 3iiqA1 PHE 79 HB2 -0.01 -0.08 0.14 -0.04 3.15 3.15 3iiqA1 PHE 79 HB3 -0.01 -0.00 0.08 -0.04 3.06 3.09 3iiqA1 PHE 79 HD2 0.02 -0.05 0.06 -0.04 7.28 7.26 3iiqA1 PHE 79 HE2 0.18 -0.01 0.01 -0.04 7.38 7.52 3iiqA1 PHE 79 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.23 3iiqA1 ILE 80 H 0.15 0.01 0.12 -0.55 8.25 7.99 3iiqA1 ILE 80 HA -0.27 0.17 0.23 -0.75 4.18 3.56 3iiqA1 ILE 80 HB -0.36 0.05 0.14 -0.04 1.89 1.67 3iiqA1 ILE 80 HG12 0.02 -0.04 0.09 -0.04 1.49 1.52 3iiqA1 ILE 80 HG13 -0.79 0.01 -0.04 -0.04 1.21 0.35 3iiqA1 ILE 80 HG23 -0.06 0.00 0.03 -0.04 0.93 0.87 3iiqA1 ILE 80 HD13 -0.22 -0.00 0.00 -0.04 0.88 0.62 3iiqA1 TYR 81 H -0.93 0.02 -0.01 -0.55 8.29 6.82 3iiqA1 TYR 81 HA -0.20 0.42 1.16 -0.75 4.56 5.19 3iiqA1 TYR 81 HB2 -0.08 -0.05 0.03 -0.04 3.06 2.93 3iiqA1 TYR 81 HB3 -0.10 -0.04 0.05 -0.04 2.98 2.86 3iiqA1 TYR 81 HD2 0.21 0.01 -0.06 -0.04 7.15 7.27 3iiqA1 TYR 81 HE2 0.06 -0.01 -0.04 -0.04 6.85 6.82 3iiqA1 GLU 82 H 0.02 0.40 0.27 -0.55 8.60 8.74 3iiqA1 GLU 82 HA -0.17 0.13 0.54 -0.75 4.29 4.04 3iiqA1 GLU 82 HB2 -0.16 0.14 -0.17 -0.04 2.09 1.87 3iiqA1 GLU 82 HB3 0.08 -0.09 -0.02 -0.04 1.99 1.92 3iiqA1 GLU 82 HG2 -0.45 0.15 -0.10 -0.04 2.34 1.90 3iiqA1 GLU 82 HG3 -0.20 -0.00 0.09 -0.04 2.34 2.19 3iiqA1 PRO 83 HA 0.32 0.31 0.95 -0.51 4.44 5.52 3iiqA1 PRO 83 HB2 0.53 0.01 -0.06 -0.04 2.28 2.71 3iiqA1 PRO 83 HB3 -0.09 -0.02 0.08 -0.04 2.02 1.95 3iiqA1 PRO 83 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 3iiqA1 PRO 83 HG3 -0.14 0.01 0.04 -0.04 2.03 1.89 3iiqA1 PRO 83 HD2 -0.12 0.13 0.21 -0.04 3.68 3.85 3iiqA1 PRO 83 HD3 -0.10 0.10 0.06 -0.04 3.65 3.67 3iiqA1 PHE 84 H 0.49 0.50 0.33 -0.55 8.34 9.10 3iiqA1 PHE 84 HA 0.10 0.19 0.79 -0.75 4.62 4.94 3iiqA1 PHE 84 HB2 0.03 -0.07 -0.11 -0.04 3.15 2.96 3iiqA1 PHE 84 HB3 -0.02 0.07 0.01 -0.04 3.06 3.08 3iiqA1 PHE 84 HD2 0.01 -0.01 -0.19 -0.04 7.28 7.05 3iiqA1 PHE 84 HE2 -0.02 0.01 -0.14 -0.04 7.38 7.18 3iiqA1 PHE 84 HZ -0.03 0.02 -0.14 -0.04 7.32 7.14 3iiqA1 GLN 85 H 0.08 0.19 0.16 -0.55 8.47 8.35 3iiqA1 GLN 85 HA -0.43 0.26 1.13 -0.75 4.36 4.57 3iiqA1 GLN 85 HB2 -0.63 0.02 -0.03 -0.04 2.15 1.47 3iiqA1 GLN 85 HB3 -0.91 0.01 -0.03 -0.04 2.02 1.05 3iiqA1 GLN 85 HG2 -0.03 -0.04 0.04 -0.04 2.40 2.34 3iiqA1 GLN 85 HG3 -0.08 -0.00 -0.08 -0.04 2.39 2.18 3iiqA1 GLN 85 HE21 0.14 0.00 -0.04 -0.04 6.97 7.03 3iiqA1 GLN 85 HE22 0.09 0.01 -0.03 -0.04 7.69 7.71 3iiqA1 ILE 86 H -0.33 0.58 0.19 -0.55 8.25 8.13 3iiqA1 ILE 86 HA -0.14 0.14 0.66 -0.75 4.18 4.09 3iiqA1 ILE 86 HB -0.16 0.00 0.26 -0.04 1.89 1.95 3iiqA1 ILE 86 HG12 -0.12 0.07 -0.25 -0.04 1.49 1.15 3iiqA1 ILE 86 HG13 -0.10 -0.04 -0.17 -0.04 1.21 0.86 3iiqA1 ILE 86 HG23 -0.14 -0.04 -0.30 -0.04 0.93 0.41 3iiqA1 ILE 86 HD13 -0.09 0.02 -0.29 -0.04 0.88 0.48 3iiqA1 PRO 87 HA -0.15 0.13 0.81 -0.51 4.44 4.72 3iiqA1 PRO 87 HB2 -0.12 0.01 0.06 -0.04 2.28 2.20 3iiqA1 PRO 87 HB3 -0.09 0.04 0.05 -0.04 2.02 1.98 3iiqA1 PRO 87 HG2 -0.14 -0.03 0.06 -0.04 2.03 1.89 3iiqA1 PRO 87 HG3 -0.09 0.08 0.07 -0.04 2.03 2.04 3iiqA1 PRO 87 HD2 -0.13 0.08 0.32 -0.04 3.68 3.90 3iiqA1 PRO 87 HD3 -0.10 0.31 0.02 -0.04 3.65 3.83 3iiqA1 SER 88 H -0.15 0.13 -0.02 -0.55 8.46 7.87 3iiqA1 SER 88 HA -0.10 0.31 1.00 -0.75 4.49 4.94 3iiqA1 SER 88 HB2 -0.10 0.03 0.15 -0.04 3.95 3.98 3iiqA1 SER 88 HB3 -0.15 0.07 -0.03 -0.04 3.93 3.78 3iiqA1 GLY 89 H -0.06 0.24 0.16 -0.55 8.43 8.23 3iiqA1 GLY 89 HA2 -0.33 0.16 0.72 -0.51 4.01 4.04 3iiqA1 GLY 89 HA3 -0.49 0.08 0.38 -0.51 4.01 3.47 3iiqA1 SER 90 H -0.16 0.07 -0.24 -0.55 8.46 7.58 3iiqA1 SER 90 HA -0.11 0.34 0.33 -0.75 4.49 4.29 3iiqA1 SER 90 HB2 -0.09 -0.05 0.15 -0.04 3.95 3.92 3iiqA1 SER 90 HB3 -0.13 -0.00 0.17 -0.04 3.93 3.92 3iiqA1 MET 91 H -0.17 0.13 -0.46 -0.55 8.47 7.42 3iiqA1 MET 91 HA -0.09 -0.08 0.98 -0.75 4.52 4.58 3iiqA1 MET 91 HB2 -0.12 0.05 -0.09 -0.04 2.15 1.96 3iiqA1 MET 91 HB3 -0.09 -0.01 0.10 -0.04 2.03 1.98 3iiqA1 MET 91 HG2 -0.10 -0.02 -0.30 -0.04 2.63 2.17 3iiqA1 MET 91 HG3 -0.09 0.05 -0.20 -0.04 2.56 2.28 3iiqA1 MET 91 HE3 -0.08 0.03 -0.06 -0.04 2.10 1.95 3iiqA1 MET 92 H -0.27 0.34 -0.12 -0.55 8.47 7.87 3iiqA1 MET 92 HA -0.25 0.09 0.47 -0.75 4.52 4.08 3iiqA1 MET 92 HB2 -0.50 0.05 0.09 -0.04 2.15 1.75 3iiqA1 MET 92 HB3 -0.60 -0.03 0.03 -0.04 2.03 1.39 3iiqA1 MET 92 HG2 -0.55 0.01 0.07 -0.04 2.63 2.12 3iiqA1 MET 92 HG3 -0.45 -0.04 0.18 -0.04 2.56 2.20 3iiqA1 MET 92 HE3 -1.15 -0.00 -0.07 -0.04 2.10 0.83 3iiqA1 PRO 93 HA -0.23 0.02 0.22 -0.51 4.44 3.94 3iiqA1 PRO 93 HB2 0.16 0.04 -0.02 -0.04 2.28 2.42 3iiqA1 PRO 93 HB3 0.15 -0.03 -0.02 -0.04 2.02 2.08 3iiqA1 PRO 93 HG2 0.04 0.04 -0.12 -0.04 2.03 1.94 3iiqA1 PRO 93 HG3 0.07 0.04 -0.09 -0.04 2.03 2.00 3iiqA1 PRO 93 HD2 0.02 0.20 -0.03 -0.04 3.68 3.83 3iiqA1 PRO 93 HD3 0.01 0.08 -0.11 -0.04 3.65 3.59 3iiqA1 THR 94 H -0.05 0.29 -0.14 -0.55 8.28 7.83 3iiqA1 THR 94 HA -0.03 0.02 0.39 -0.75 4.39 4.01 3iiqA1 THR 94 HB -0.06 0.11 0.12 -0.04 4.32 4.45 3iiqA1 THR 94 HG23 -0.08 -0.02 -0.00 -0.04 1.22 1.08 3iiqA1 LEU 95 H -0.11 0.43 -0.24 -0.55 8.37 7.91 3iiqA1 LEU 95 HA -0.07 0.17 0.73 -0.75 4.35 4.42 3iiqA1 LEU 95 HB2 -0.10 -0.05 -0.13 -0.04 1.64 1.32 3iiqA1 LEU 95 HB3 -0.11 0.00 -0.27 -0.04 1.64 1.22 3iiqA1 LEU 95 HG -0.08 -0.01 -0.17 -0.04 1.64 1.35 3iiqA1 LEU 95 HD13 -0.04 0.03 -0.21 -0.04 0.93 0.67 3iiqA1 LEU 95 HD23 -0.07 -0.01 -0.18 -0.04 0.89 0.59 3iiqA1 LEU 96 H -0.08 0.18 0.04 -0.55 8.37 7.96 3iiqA1 LEU 96 HA -0.22 0.10 0.77 -0.75 4.35 4.26 3iiqA1 LEU 96 HB2 -0.04 0.02 -0.06 -0.04 1.64 1.51 3iiqA1 LEU 96 HB3 -0.08 0.03 0.02 -0.04 1.64 1.56 3iiqA1 LEU 96 HG -0.02 0.05 -0.19 -0.04 1.64 1.43 3iiqA1 LEU 96 HD13 0.16 -0.00 -0.08 -0.04 0.93 0.97 3iiqA1 LEU 96 HD23 -0.22 0.02 -0.26 -0.04 0.89 0.39 3iiqA1 ILE 97 H -0.18 0.06 0.03 -0.55 8.25 7.61 3iiqA1 ILE 97 HA -0.13 0.16 0.41 -0.75 4.18 3.87 3iiqA1 ILE 97 HB -0.10 0.00 0.11 -0.04 1.89 1.86 3iiqA1 ILE 97 HG12 -0.12 0.14 -0.45 -0.04 1.49 1.02 3iiqA1 ILE 97 HG13 -0.16 -0.04 -0.28 -0.04 1.21 0.69 3iiqA1 ILE 97 HG23 -0.13 -0.01 -0.27 -0.04 0.93 0.49 3iiqA1 ILE 97 HD13 -0.01 -0.04 0.04 -0.04 0.88 0.83 3iiqA1 GLY 98 H -0.12 0.63 0.37 -0.55 8.43 8.77 3iiqA1 GLY 98 HA2 0.05 -0.05 0.36 -0.51 4.01 3.86 3iiqA1 GLY 98 HA3 0.07 0.33 0.88 -0.51 4.01 4.77 3iiqA1 ASP 99 H -0.08 0.50 0.04 -0.55 8.40 8.31 3iiqA1 ASP 99 HA -0.02 0.07 0.81 -0.75 4.63 4.74 3iiqA1 ASP 99 HB2 -0.10 -0.00 0.12 -0.04 2.71 2.69 3iiqA1 ASP 99 HB3 -0.08 0.03 -0.02 -0.04 2.70 2.59 3iiqA1 PHE 100 H -0.10 0.71 0.44 -0.55 8.34 8.83 3iiqA1 PHE 100 HA -0.16 0.22 1.02 -0.75 4.62 4.94 3iiqA1 PHE 100 HB2 -1.20 -0.06 0.17 -0.04 3.15 2.01 3iiqA1 PHE 100 HB3 -1.48 0.03 -0.01 -0.04 3.06 1.55 3iiqA1 PHE 100 HD2 -0.09 0.04 -0.24 -0.04 7.28 6.95 3iiqA1 PHE 100 HE2 0.27 0.01 -0.11 -0.04 7.38 7.50 3iiqA1 PHE 100 HZ 0.15 -0.01 -0.09 -0.04 7.32 7.33 3iiqA1 ILE 101 H 0.18 0.63 0.33 -0.55 8.25 8.85 3iiqA1 ILE 101 HA 0.20 0.25 1.13 -0.75 4.18 5.01 3iiqA1 ILE 101 HB 0.13 0.04 0.05 -0.04 1.89 2.07 3iiqA1 ILE 101 HG12 0.13 0.03 -0.13 -0.04 1.49 1.48 3iiqA1 ILE 101 HG13 0.29 -0.05 -0.26 -0.04 1.21 1.15 3iiqA1 ILE 101 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.64 3iiqA1 ILE 101 HD13 -0.02 -0.00 -0.21 -0.04 0.88 0.60 3iiqA1 LEU 102 H 0.29 0.53 0.37 -0.55 8.37 9.01 3iiqA1 LEU 102 HA 0.26 0.19 0.91 -0.75 4.35 4.95 3iiqA1 LEU 102 HB2 0.22 -0.01 -0.07 -0.04 1.64 1.73 3iiqA1 LEU 102 HB3 0.16 -0.07 0.09 -0.04 1.64 1.77 3iiqA1 LEU 102 HG 0.14 0.06 -0.18 -0.04 1.64 1.62 3iiqA1 LEU 102 HD13 -0.08 0.00 -0.12 -0.04 0.93 0.69 3iiqA1 LEU 102 HD23 -0.16 -0.01 -0.10 -0.04 0.89 0.59 3iiqA1 VAL 103 H 0.18 0.48 0.26 -0.55 8.24 8.62 3iiqA1 VAL 103 HA 0.05 0.24 0.98 -0.75 4.13 4.64 3iiqA1 VAL 103 HB 0.27 0.15 0.04 -0.04 2.12 2.55 3iiqA1 VAL 103 HG13 -0.07 -0.02 -0.51 -0.04 0.97 0.33 3iiqA1 VAL 103 HG23 -0.02 -0.03 -0.32 -0.04 0.95 0.53 3iiqA1 GLU 104 H -0.06 0.71 0.32 -0.55 8.60 9.03 3iiqA1 GLU 104 HA -0.20 0.24 0.96 -0.75 4.29 4.54 3iiqA1 GLU 104 HB2 -0.08 -0.02 0.24 -0.04 2.09 2.19 3iiqA1 GLU 104 HB3 -0.14 0.08 0.03 -0.04 1.99 1.93 3iiqA1 GLU 104 HG2 0.16 0.01 -0.01 -0.04 2.34 2.46 3iiqA1 GLU 104 HG3 0.20 -0.08 -0.08 -0.04 2.34 2.33 3iiqA1 LYS 105 H -0.27 0.73 0.33 -0.55 8.42 8.65 3iiqA1 LYS 105 HA -0.28 0.13 0.52 -0.75 4.32 3.94 3iiqA1 LYS 105 HB2 -0.17 -0.09 0.16 -0.04 1.87 1.73 3iiqA1 LYS 105 HB3 -0.10 0.09 0.10 -0.04 1.79 1.84 3iiqA1 LYS 105 HG2 -0.09 -0.03 -0.14 -0.04 1.46 1.16 3iiqA1 LYS 105 HG3 -0.17 0.03 -0.11 -0.04 1.46 1.16 3iiqA1 LYS 105 HD2 -0.17 0.24 -0.01 -0.04 1.69 1.70 3iiqA1 LYS 105 HD3 -0.07 -0.04 -0.02 -0.04 1.68 1.51 3iiqA1 LYS 105 HE2 -0.01 -0.09 -0.11 -0.04 2.99 2.74 3iiqA1 LYS 105 HE3 -0.12 -0.01 -0.18 -0.04 2.99 2.64 3iiqA1 PHE 106 H -0.16 0.35 0.08 -0.55 8.34 8.06 3iiqA1 PHE 106 HA -0.03 0.13 0.41 -0.75 4.62 4.37 3iiqA1 PHE 106 HB2 -0.07 0.06 -0.16 -0.04 3.15 2.94 3iiqA1 PHE 106 HB3 -0.06 0.06 -5.49 -0.04 3.06 -2.47 3iiqA1 PHE 106 HD2 -0.05 0.08 -0.31 -0.04 7.28 6.97 3iiqA1 PHE 106 HE2 -0.05 -0.01 -0.22 -0.04 7.38 7.06 3iiqA1 PHE 106 HZ -0.06 -0.04 -0.26 -0.04 7.32 6.92 3iiqA1 HIS 124 HA -0.46 -0.02 0.21 -0.75 4.63 3.60 3iiqA1 HIS 124 HB2 -0.04 -0.05 -0.01 -0.04 3.26 3.12 3iiqA1 HIS 124 HB3 -0.04 0.06 0.01 -0.04 3.20 3.18 3iiqA1 HIS 124 HD2 0.03 -0.01 0.04 -0.04 6.97 6.98 3iiqA1 HIS 124 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.69 3iiqA1 PRO 125 HA 0.01 0.03 0.55 -0.51 4.44 4.53 3iiqA1 PRO 125 HB2 -0.11 -0.01 -0.12 -0.04 2.28 2.01 3iiqA1 PRO 125 HB3 -0.07 0.01 0.00 -0.04 2.02 1.92 3iiqA1 PRO 125 HG2 -1.02 0.00 -0.04 -0.04 2.03 0.93 3iiqA1 PRO 125 HG3 -0.75 0.04 -0.06 -0.04 2.03 1.22 3iiqA1 PRO 125 HD2 -0.38 0.06 0.12 -0.04 3.68 3.44 3iiqA1 PRO 125 HD3 -0.93 0.14 0.09 -0.04 3.65 2.90 3iiqA1 LYS 126 H 0.08 0.11 0.17 -0.55 8.42 8.22 3iiqA1 LYS 126 HA 0.06 0.12 0.75 -0.75 4.32 4.50 3iiqA1 LYS 126 HB2 0.06 -0.01 0.03 -0.04 1.87 1.92 3iiqA1 LYS 126 HB3 0.05 0.00 0.09 -0.04 1.79 1.89 3iiqA1 LYS 126 HG2 0.05 0.04 -0.00 -0.04 1.46 1.50 3iiqA1 LYS 126 HG3 0.07 0.05 0.02 -0.04 1.46 1.56 3iiqA1 LYS 126 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 3iiqA1 LYS 126 HD3 0.04 0.00 0.01 -0.04 1.68 1.69 3iiqA1 LYS 126 HE2 0.07 0.01 0.02 -0.04 2.99 3.04 3iiqA1 LYS 126 HE3 0.06 0.01 0.00 -0.04 2.99 3.03 3iiqA1 ARG 127 H 0.06 0.09 0.09 -0.55 8.46 8.15 3iiqA1 ARG 127 HA 0.07 0.17 0.33 -0.75 4.34 4.16 3iiqA1 ARG 127 HB2 0.05 -0.06 0.11 -0.04 1.90 1.96 3iiqA1 ARG 127 HB3 0.05 0.01 0.10 -0.04 1.80 1.92 3iiqA1 ARG 127 HG2 0.06 0.01 0.05 -0.04 1.67 1.75 3iiqA1 ARG 127 HG3 0.06 -0.03 -0.12 -0.04 1.67 1.55 3iiqA1 ARG 127 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.15 3iiqA1 ARG 127 HD3 0.05 0.05 0.00 -0.04 3.22 3.28 3iiqA1 GLY 128 H 0.05 0.75 0.28 -0.55 8.43 8.97 3iiqA1 GLY 128 HA2 0.00 -0.06 0.28 -0.51 4.01 3.72 3iiqA1 GLY 128 HA3 0.05 0.13 0.65 -0.51 4.01 4.33 3iiqA1 ASP 129 H 0.05 0.52 -0.23 -0.55 8.40 8.20 3iiqA1 ASP 129 HA 0.06 0.10 0.55 -0.75 4.63 4.58 3iiqA1 ASP 129 HB2 0.08 -0.00 0.08 -0.04 2.71 2.83 3iiqA1 ASP 129 HB3 0.11 0.03 -0.13 -0.04 2.70 2.67 3iiqA1 ILE 130 H 0.03 0.21 0.23 -0.55 8.25 8.17 3iiqA1 ILE 130 HA 0.00 0.14 0.78 -0.75 4.18 4.35 3iiqA1 ILE 130 HB 0.00 0.07 0.20 -0.04 1.89 2.12 3iiqA1 ILE 130 HG12 -0.06 -0.01 -0.04 -0.04 1.49 1.34 3iiqA1 ILE 130 HG13 -0.02 0.17 0.09 -0.04 1.21 1.42 3iiqA1 ILE 130 HG23 -0.03 -0.02 -0.18 -0.04 0.93 0.66 3iiqA1 ILE 130 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.71 3iiqA1 VAL 131 H 0.07 0.67 0.33 -0.55 8.24 8.76 3iiqA1 VAL 131 HA 0.08 0.26 0.92 -0.75 4.13 4.64 3iiqA1 VAL 131 HB 0.12 -0.07 -0.05 -0.04 2.12 2.08 3iiqA1 VAL 131 HG13 0.23 0.03 -0.18 -0.04 0.97 1.01 3iiqA1 VAL 131 HG23 0.11 0.03 -0.29 -0.04 0.95 0.75 3iiqA1 VAL 132 H -0.02 0.69 0.34 -0.55 8.24 8.70 3iiqA1 VAL 132 HA -0.17 0.29 0.97 -0.75 4.13 4.47 3iiqA1 VAL 132 HB -0.28 -0.05 0.02 -0.04 2.12 1.77 3iiqA1 VAL 132 HG13 -0.64 0.01 -0.16 -0.04 0.97 0.13 3iiqA1 VAL 132 HG23 -0.48 -0.02 -0.17 -0.04 0.95 0.24 3iiqA1 PHE 133 H -0.47 0.71 0.31 -0.55 8.34 8.34 3iiqA1 PHE 133 HA -0.01 0.11 0.67 -0.75 4.62 4.63 3iiqA1 PHE 133 HB2 -0.01 0.13 -0.19 -0.04 3.15 3.04 3iiqA1 PHE 133 HB3 0.00 -0.04 -0.25 -0.04 3.06 2.74 3iiqA1 PHE 133 HD2 -0.01 0.16 -0.55 -0.04 7.28 6.84 3iiqA1 PHE 133 HE2 -0.02 -0.06 -0.26 -0.04 7.38 7.01 3iiqA1 PHE 133 HZ 0.48 -0.06 -0.24 -0.04 7.32 7.46 3iiqA1 LYS 134 H 0.14 0.76 0.25 -0.55 8.42 9.02 3iiqA1 LYS 134 HA -0.04 0.17 0.63 -0.75 4.32 4.33 3iiqA1 LYS 134 HB2 0.02 -0.09 0.15 -0.04 1.87 1.91 3iiqA1 LYS 134 HB3 -0.02 0.05 0.09 -0.04 1.79 1.86 3iiqA1 LYS 134 HG2 0.04 0.12 0.08 -0.04 1.46 1.67 3iiqA1 LYS 134 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 3iiqA1 LYS 134 HD2 0.01 0.23 -0.01 -0.04 1.69 1.88 3iiqA1 LYS 134 HD3 0.01 -0.06 -0.14 -0.04 1.68 1.45 3iiqA1 LYS 134 HE2 0.05 -0.02 -0.11 -0.04 2.99 2.86 3iiqA1 LYS 134 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 3iiqA1 TYR 135 H -0.12 0.72 0.27 -0.55 8.29 8.60 3iiqA1 TYR 135 HA -0.58 0.05 0.36 -0.75 4.56 3.63 3iiqA1 TYR 135 HB2 -1.15 -0.00 -0.01 -0.04 3.06 1.85 3iiqA1 TYR 135 HB3 -0.48 0.18 0.12 -0.04 2.98 2.76 3iiqA1 TYR 135 HD2 -1.01 0.08 -0.01 -0.04 7.15 6.17 3iiqA1 TYR 135 HE2 -1.55 0.03 -0.09 -0.04 6.85 5.20 3iiqA1 PRO 136 HA -0.25 0.10 0.32 -0.51 4.44 4.10 3iiqA1 PRO 136 HB2 -0.37 0.01 0.09 -0.04 2.28 1.96 3iiqA1 PRO 136 HB3 -0.17 0.01 0.13 -0.04 2.02 1.96 3iiqA1 PRO 136 HG2 -0.10 0.18 0.04 -0.04 2.03 2.11 3iiqA1 PRO 136 HG3 -0.09 0.02 0.16 -0.04 2.03 2.08 3iiqA1 PRO 136 HD2 -1.08 0.02 0.10 -0.04 3.68 2.68 3iiqA1 PRO 136 HD3 -0.11 0.17 0.16 -0.04 3.65 3.82 3iiqA1 GLU 137 H -1.40 0.08 -0.23 -0.55 8.60 6.50 3iiqA1 GLU 137 HA -0.35 0.10 0.35 -0.75 4.29 3.64 3iiqA1 GLU 137 HB2 -1.10 -0.04 0.01 -0.04 2.09 0.92 3iiqA1 GLU 137 HB3 -0.33 -0.01 -0.00 -0.04 1.99 1.61 3iiqA1 GLU 137 HG2 -0.18 0.01 0.03 -0.04 2.34 2.15 3iiqA1 GLU 137 HG3 -0.33 0.02 -0.01 -0.04 2.34 1.98 3iiqA1 ASP 138 H -0.81 0.19 -0.57 -0.55 8.40 6.66 3iiqA1 ASP 138 HA -0.14 0.14 0.62 -0.75 4.63 4.50 3iiqA1 ASP 138 HB2 -0.04 0.08 -0.15 -0.04 2.71 2.56 3iiqA1 ASP 138 HB3 0.14 -0.05 0.09 -0.04 2.70 2.85 3iiqA1 PRO 139 HA -0.08 0.13 0.36 -0.51 4.44 4.33 3iiqA1 PRO 139 HB2 -0.04 -0.01 0.04 -0.04 2.28 2.22 3iiqA1 PRO 139 HB3 -0.08 0.08 0.00 -0.04 2.02 1.98 3iiqA1 PRO 139 HG2 -0.06 -0.05 -0.04 -0.04 2.03 1.84 3iiqA1 PRO 139 HG3 -0.07 0.03 0.01 -0.04 2.03 1.96 3iiqA1 PRO 139 HD2 -0.11 0.04 0.03 -0.04 3.68 3.59 3iiqA1 PRO 139 HD3 -0.18 0.44 -0.09 -0.04 3.65 3.78 3iiqA1 LYS 140 H -0.03 0.02 -0.55 -0.55 8.42 7.31 3iiqA1 LYS 140 HA -0.00 0.12 0.66 -0.75 4.32 4.35 3iiqA1 LYS 140 HB2 0.01 -0.00 -0.05 -0.04 1.87 1.78 3iiqA1 LYS 140 HB3 0.01 -0.01 0.07 -0.04 1.79 1.81 3iiqA1 LYS 140 HG2 -0.01 0.03 -0.04 -0.04 1.46 1.40 3iiqA1 LYS 140 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.36 3iiqA1 LYS 140 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 3iiqA1 LYS 140 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3iiqA1 LYS 140 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 3iiqA1 LYS 140 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3iiqA1 LEU 141 H 0.01 0.68 -0.02 -0.55 8.37 8.50 3iiqA1 LEU 141 HA 0.04 0.11 0.79 -0.75 4.35 4.53 3iiqA1 LEU 141 HB2 0.10 0.15 0.20 -0.04 1.64 2.05 3iiqA1 LEU 141 HB3 0.16 0.01 -0.08 -0.04 1.64 1.69 3iiqA1 LEU 141 HG 0.08 0.00 0.00 -0.04 1.64 1.69 3iiqA1 LEU 141 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.79 3iiqA1 LEU 141 HD23 0.10 -0.02 -0.01 -0.04 0.89 0.93 3iiqA1 ASP 142 H 0.04 0.14 0.14 -0.55 8.40 8.17 3iiqA1 ASP 142 HA -0.09 0.29 0.83 -0.75 4.63 4.91 3iiqA1 ASP 142 HB2 0.05 -0.06 0.09 -0.04 2.71 2.75 3iiqA1 ASP 142 HB3 -0.18 0.00 -0.06 -0.04 2.70 2.42 3iiqA1 TYR 143 H -0.48 0.91 0.34 -0.55 8.29 8.50 3iiqA1 TYR 143 HA -0.38 0.15 0.94 -0.75 4.56 4.52 3iiqA1 TYR 143 HB2 -1.34 0.07 -0.04 -0.04 3.06 1.70 3iiqA1 TYR 143 HB3 -0.66 -0.02 -0.16 -0.04 2.98 2.10 3iiqA1 TYR 143 HD2 -0.10 -0.01 -0.42 -0.04 7.15 6.58 3iiqA1 TYR 143 HE2 -0.33 0.07 -0.03 -0.04 6.85 6.52 3iiqA1 ILE 144 H -0.28 0.17 0.10 -0.55 8.25 7.68 3iiqA1 ILE 144 HA -0.10 0.44 0.97 -0.75 4.18 4.74 3iiqA1 ILE 144 HB -0.23 0.02 -0.11 -0.04 1.89 1.52 3iiqA1 ILE 144 HG12 -0.07 -0.05 -0.29 -0.04 1.49 1.05 3iiqA1 ILE 144 HG13 -0.08 0.14 -0.22 -0.04 1.21 1.01 3iiqA1 ILE 144 HG23 -0.17 -0.02 -0.03 -0.04 0.93 0.67 3iiqA1 ILE 144 HD13 -0.11 -0.02 -0.19 -0.04 0.88 0.52 3iiqA1 LYS 145 H 0.20 0.65 0.21 -0.55 8.42 8.94 3iiqA1 LYS 145 HA 0.04 0.08 0.54 -0.75 4.32 4.23 3iiqA1 LYS 145 HB2 0.41 0.03 -0.27 -0.04 1.87 1.99 3iiqA1 LYS 145 HB3 0.09 -0.07 -0.24 -0.04 1.79 1.53 3iiqA1 LYS 145 HG2 0.27 -0.01 -0.73 -0.04 1.46 0.95 3iiqA1 LYS 145 HG3 0.47 -0.02 -0.31 -0.04 1.46 1.57 3iiqA1 LYS 145 HD2 0.04 -0.18 -0.29 -0.04 1.69 1.22 3iiqA1 LYS 145 HD3 0.02 0.09 0.00 -0.04 1.68 1.75 3iiqA1 LYS 145 HE2 0.24 0.14 -0.22 -0.04 2.99 3.10 3iiqA1 LYS 145 HE3 0.01 -0.11 -0.12 -0.04 2.99 2.73 3iiqA1 ARG 146 H -0.01 0.64 0.21 -0.55 8.46 8.74 3iiqA1 ARG 146 HA -0.01 0.28 0.94 -0.75 4.34 4.80 3iiqA1 ARG 146 HB2 -0.13 -0.07 0.02 -0.04 1.90 1.68 3iiqA1 ARG 146 HB3 -0.09 0.04 0.12 -0.04 1.80 1.83 3iiqA1 ARG 146 HG2 -0.08 -0.11 -0.34 -0.04 1.67 1.10 3iiqA1 ARG 146 HG3 -0.10 0.22 -0.32 -0.04 1.67 1.42 3iiqA1 ARG 146 HD2 -0.48 -0.06 -0.10 -0.04 3.22 2.53 3iiqA1 ARG 146 HD3 -0.44 0.08 -0.05 -0.04 3.22 2.77 3iiqA1 ALA 147 H 0.01 0.75 0.18 -0.55 8.40 8.79 3iiqA1 ALA 147 HA 0.02 0.08 0.57 -0.75 4.34 4.26 3iiqA1 ALA 147 HB3 0.04 0.02 0.03 -0.04 1.41 1.45 3iiqA1 VAL 148 H 0.07 0.39 0.36 -0.55 8.24 8.51 3iiqA1 VAL 148 HA 0.07 0.08 0.74 -0.75 4.13 4.26 3iiqA1 VAL 148 HB 0.09 -0.01 -0.03 -0.04 2.12 2.13 3iiqA1 VAL 148 HG13 0.05 0.04 -0.12 -0.04 0.97 0.89 3iiqA1 VAL 148 HG23 0.18 0.01 -0.17 -0.04 0.95 0.93 3iiqA1 GLY 149 H 0.17 0.48 0.17 -0.55 8.43 8.70 3iiqA1 GLY 149 HA2 0.06 0.20 0.98 -0.51 4.01 4.75 3iiqA1 GLY 149 HA3 0.11 -0.01 0.31 -0.51 4.01 3.91 3iiqA1 LEU 150 H 0.03 0.13 0.03 -0.55 8.37 8.01 3iiqA1 LEU 150 HA -0.07 0.18 0.68 -0.75 4.35 4.39 3iiqA1 LEU 150 HB2 -0.01 -0.04 -0.04 -0.04 1.64 1.51 3iiqA1 LEU 150 HB3 -0.02 0.11 0.07 -0.04 1.64 1.75 3iiqA1 LEU 150 HG 0.06 -0.06 -0.10 -0.04 1.64 1.50 3iiqA1 LEU 150 HD13 0.05 -0.02 0.01 -0.04 0.93 0.93 3iiqA1 LEU 150 HD23 0.20 0.01 -0.37 -0.04 0.89 0.69 3iiqA1 PRO 151 HA -0.23 0.18 0.28 -0.51 4.44 4.16 3iiqA1 PRO 151 HB2 -0.13 -0.01 0.12 -0.04 2.28 2.22 3iiqA1 PRO 151 HB3 -0.18 -0.09 0.10 -0.04 2.02 1.82 3iiqA1 PRO 151 HG2 -0.23 -0.00 0.15 -0.04 2.03 1.90 3iiqA1 PRO 151 HG3 -0.49 -0.01 0.22 -0.04 2.03 1.71 3iiqA1 PRO 151 HD2 -0.25 0.06 0.21 -0.04 3.68 3.66 3iiqA1 PRO 151 HD3 -1.10 0.26 0.25 -0.04 3.65 3.02 3iiqA1 GLY 152 H -0.12 0.68 0.17 -0.55 8.43 8.61 3iiqA1 GLY 152 HA2 -0.06 0.09 0.27 -0.51 4.01 3.79 3iiqA1 GLY 152 HA3 -0.05 0.05 0.57 -0.51 4.01 4.07 3iiqA1 ASP 153 H -0.05 0.55 -0.18 -0.55 8.40 8.18 3iiqA1 ASP 153 HA -0.01 0.10 0.55 -0.75 4.63 4.51 3iiqA1 ASP 153 HB2 -0.00 0.02 0.10 -0.04 2.71 2.78 3iiqA1 ASP 153 HB3 0.01 0.01 -0.12 -0.04 2.70 2.56 3iiqA1 LYS 154 H 0.01 0.68 0.33 -0.55 8.42 8.88 3iiqA1 LYS 154 HA 0.04 0.24 1.04 -0.75 4.32 4.89 3iiqA1 LYS 154 HB2 0.01 -0.02 0.10 -0.04 1.87 1.92 3iiqA1 LYS 154 HB3 0.01 0.03 0.28 -0.04 1.79 2.07 3iiqA1 LYS 154 HG2 0.01 -0.05 -0.30 -0.04 1.46 1.08 3iiqA1 LYS 154 HG3 0.01 0.05 -0.13 -0.04 1.46 1.34 3iiqA1 LYS 154 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 3iiqA1 LYS 154 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.62 3iiqA1 LYS 154 HE2 -0.02 -0.02 -0.11 -0.04 2.99 2.80 3iiqA1 LYS 154 HE3 -0.03 0.00 -0.10 -0.04 2.99 2.82 3iiqA1 VAL 155 H 0.06 0.70 0.28 -0.55 8.24 8.74 3iiqA1 VAL 155 HA 0.02 0.27 0.80 -0.75 4.13 4.47 3iiqA1 VAL 155 HB -0.20 -0.05 0.03 -0.04 2.12 1.86 3iiqA1 VAL 155 HG13 -0.21 -0.01 -0.22 -0.04 0.97 0.49 3iiqA1 VAL 155 HG23 -0.11 0.01 -0.18 -0.04 0.95 0.63 3iiqA1 THR 156 H 0.09 0.64 0.39 -0.55 8.28 8.85 3iiqA1 THR 156 HA 0.06 0.30 1.01 -0.75 4.39 5.00 3iiqA1 THR 156 HB 0.05 -0.09 0.11 -0.04 4.32 4.35 3iiqA1 THR 156 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.04 3iiqA1 TYR 157 H 0.23 0.62 0.25 -0.55 8.29 8.84 3iiqA1 TYR 157 HA 0.13 0.26 1.08 -0.75 4.56 5.28 3iiqA1 TYR 157 HB2 0.32 -0.03 -0.11 -0.04 3.06 3.20 3iiqA1 TYR 157 HB3 0.35 -0.03 0.06 -0.04 2.98 3.31 3iiqA1 TYR 157 HD2 0.22 -0.01 -0.21 -0.04 7.15 7.12 3iiqA1 TYR 157 HE2 0.14 0.03 -0.28 -0.04 6.85 6.69 3iiqA1 ASP 158 H -0.29 0.63 0.22 -0.55 8.40 8.41 3iiqA1 ASP 158 HA -0.14 0.25 0.96 -0.75 4.63 4.96 3iiqA1 ASP 158 HB2 -0.10 0.13 0.06 -0.04 2.71 2.75 3iiqA1 ASP 158 HB3 -0.19 -0.12 0.25 -0.04 2.70 2.59 3iiqA1 PRO 159 HA -0.18 0.10 0.37 -0.51 4.44 4.22 3iiqA1 PRO 159 HB2 0.02 0.10 0.01 -0.04 2.28 2.37 3iiqA1 PRO 159 HB3 0.15 -0.01 0.08 -0.04 2.02 2.20 3iiqA1 PRO 159 HG2 -0.04 0.01 0.07 -0.04 2.03 2.03 3iiqA1 PRO 159 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 3iiqA1 PRO 159 HD2 -0.07 0.08 0.32 -0.04 3.68 3.97 3iiqA1 PRO 159 HD3 0.04 0.35 0.16 -0.04 3.65 4.16 3iiqA1 VAL 160 H -0.11 0.01 -0.30 -0.55 8.24 7.30 3iiqA1 VAL 160 HA -0.04 0.18 0.54 -0.75 4.13 4.06 3iiqA1 VAL 160 HB -0.07 -0.09 0.08 -0.04 2.12 2.01 3iiqA1 VAL 160 HG13 -0.04 0.02 -0.13 -0.04 0.97 0.78 3iiqA1 VAL 160 HG23 -0.04 0.00 0.01 -0.04 0.95 0.88 3iiqA1 SER 161 H -0.12 -0.02 -0.02 -0.55 8.46 7.75 3iiqA1 SER 161 HA -0.09 0.16 0.60 -0.75 4.49 4.41 3iiqA1 SER 161 HB2 -0.13 0.05 0.06 -0.04 3.95 3.89 3iiqA1 SER 161 HB3 -0.09 -0.03 0.06 -0.04 3.93 3.83 3iiqA1 LYS 162 H -0.24 0.30 -0.27 -0.55 8.42 7.65 3iiqA1 LYS 162 HA -0.41 0.00 0.22 -0.75 4.32 3.38 3iiqA1 LYS 162 HB2 -0.03 0.18 0.06 -0.04 1.87 2.05 3iiqA1 LYS 162 HB3 0.12 -0.09 0.12 -0.04 1.79 1.90 3iiqA1 LYS 162 HG2 0.10 -0.08 -0.03 -0.04 1.46 1.41 3iiqA1 LYS 162 HG3 -0.02 0.14 -0.34 -0.04 1.46 1.20 3iiqA1 LYS 162 HD2 0.05 0.00 -0.10 -0.04 1.69 1.60 3iiqA1 LYS 162 HD3 0.12 -0.14 -0.05 -0.04 1.68 1.57 3iiqA1 LYS 162 HE2 0.12 -0.17 -0.02 -0.04 2.99 2.87 3iiqA1 LYS 162 HE3 0.05 0.15 0.05 -0.04 2.99 3.19 3iiqA1 GLU 163 H -0.31 0.08 0.07 -0.55 8.60 7.90 3iiqA1 GLU 163 HA -0.24 0.29 1.01 -0.75 4.29 4.60 3iiqA1 GLU 163 HB2 -0.16 -0.13 -0.05 -0.04 2.09 1.71 3iiqA1 GLU 163 HB3 -0.12 0.12 -0.04 -0.04 1.99 1.90 3iiqA1 GLU 163 HG2 -1.17 0.10 -0.18 -0.04 2.34 1.05 3iiqA1 GLU 163 HG3 -0.36 0.02 -0.53 -0.04 2.34 1.43 3iiqA1 LEU 164 H 0.46 0.19 0.12 -0.55 8.37 8.59 3iiqA1 LEU 164 HA 0.29 0.27 0.95 -0.75 4.35 5.11 3iiqA1 LEU 164 HB2 0.29 -0.02 -0.01 -0.04 1.64 1.87 3iiqA1 LEU 164 HB3 0.19 0.04 -0.13 -0.04 1.64 1.70 3iiqA1 LEU 164 HG 0.38 -0.03 -0.22 -0.04 1.64 1.73 3iiqA1 LEU 164 HD13 0.15 -0.00 -0.14 -0.04 0.93 0.90 3iiqA1 LEU 164 HD23 0.20 0.03 -0.14 -0.04 0.89 0.94 3iiqA1 THR 165 H 0.14 0.54 0.42 -0.55 8.28 8.83 3iiqA1 THR 165 HA 0.09 0.16 0.85 -0.75 4.39 4.74 3iiqA1 THR 165 HB 0.06 -0.01 0.10 -0.04 4.32 4.43 3iiqA1 THR 165 HG23 0.04 0.00 -0.13 -0.04 1.22 1.09 3iiqA1 ILE 166 H 0.05 0.31 0.23 -0.55 8.25 8.29 3iiqA1 ILE 166 HA 0.04 0.36 1.04 -0.75 4.18 4.86 3iiqA1 ILE 166 HB 0.04 -0.02 0.06 -0.04 1.89 1.93 3iiqA1 ILE 166 HG12 0.04 0.00 -0.11 -0.04 1.49 1.38 3iiqA1 ILE 166 HG13 0.07 -0.11 -0.62 -0.04 1.21 0.51 3iiqA1 ILE 166 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 3iiqA1 ILE 166 HD13 0.06 0.00 -0.06 -0.04 0.88 0.84 3iiqA1 GLN 167 H 0.02 0.51 0.25 -0.55 8.47 8.70 3iiqA1 GLN 167 HA 0.01 0.21 0.81 -0.75 4.36 4.64 3iiqA1 GLN 167 HB2 0.01 -0.06 0.23 -0.04 2.15 2.28 3iiqA1 GLN 167 HB3 0.00 0.16 0.05 -0.04 2.02 2.20 3iiqA1 GLN 167 HG2 0.01 0.02 -0.03 -0.04 2.40 2.36 3iiqA1 GLN 167 HG3 0.02 -0.10 -0.34 -0.04 2.39 1.92 3iiqA1 GLN 167 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.86 3iiqA1 GLN 167 HE22 0.00 0.07 -0.04 -0.04 7.69 7.68 3iiqA1 PRO 168 HA -0.00 0.02 0.37 -0.51 4.44 4.32 3iiqA1 PRO 168 HB2 -0.00 0.04 -0.10 -0.04 2.28 2.18 3iiqA1 PRO 168 HB3 -0.00 -0.00 0.07 -0.04 2.02 2.04 3iiqA1 PRO 168 HG2 0.01 0.06 0.01 -0.04 2.03 2.07 3iiqA1 PRO 168 HG3 0.01 -0.02 -0.02 -0.04 2.03 1.96 3iiqA1 PRO 168 HD2 0.01 0.24 0.02 -0.04 3.68 3.91 3iiqA1 PRO 168 HD3 0.01 0.11 0.13 -0.04 3.65 3.86 3iiqA1 GLY 169 H -0.02 0.11 0.07 -0.55 8.43 8.04 3iiqA1 GLY 169 HA2 -0.02 0.04 0.36 -0.51 4.01 3.88 3iiqA1 GLY 169 HA3 -0.01 -0.02 0.45 -0.51 4.01 3.92 3iiqA1 CYS 170 H -0.02 0.56 0.02 -0.55 8.50 8.51 3iiqA1 CYS 170 HA -0.01 0.21 0.77 -0.75 4.58 4.80 3iiqA1 CYS 170 HB2 -0.01 0.06 -0.04 -0.04 2.97 2.94 3iiqA1 CYS 170 HB3 -0.01 -0.20 0.11 -0.04 2.97 2.83 3iiqA1 SER 171 H -0.01 0.15 0.02 -0.55 8.46 8.07 3iiqA1 SER 171 HA -0.01 0.03 0.16 -0.75 4.49 3.91 3iiqA1 SER 171 HB2 -0.03 0.13 0.22 -0.04 3.95 4.23 3iiqA1 SER 171 HB3 -0.02 -0.04 0.05 -0.04 3.93 3.89 3iiqA1 ALA 175 HA -0.01 -0.06 0.16 -0.75 4.34 3.68 3iiqA1 ALA 175 HB3 -0.01 -0.01 -0.53 -0.04 1.41 0.82 3iiqA1 CYS 176 H -0.01 0.03 0.13 -0.55 8.50 8.10 3iiqA1 CYS 176 HA -0.01 0.27 0.32 -0.75 4.58 4.41 3iiqA1 CYS 176 HB2 -0.00 -0.08 0.02 -0.04 2.97 2.87 3iiqA1 CYS 176 HB3 -0.00 0.17 -0.04 -0.04 2.97 3.06 3iiqA1 GLU 177 H -0.00 0.40 0.14 -0.55 8.60 8.59 3iiqA1 GLU 177 HA -0.00 0.02 0.65 -0.75 4.29 4.20 3iiqA1 GLU 177 HB2 -0.00 0.07 -0.07 -0.04 2.09 2.05 3iiqA1 GLU 177 HB3 0.00 -0.08 0.06 -0.04 1.99 1.92 3iiqA1 GLU 177 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.28 3iiqA1 GLU 177 HG3 -0.01 0.12 0.05 -0.04 2.34 2.46 3iiqA1 ASN 178 H 0.00 0.03 0.10 -0.55 8.53 8.11 3iiqA1 ASN 178 HA 0.00 0.01 0.41 -0.75 4.76 4.43 3iiqA1 ASN 178 HB2 0.00 -0.02 0.10 -0.04 2.88 2.92 3iiqA1 ASN 178 HB3 0.01 0.04 0.08 -0.04 2.79 2.88 3iiqA1 ASN 178 HD21 0.00 -0.01 0.03 -0.04 7.03 7.00 3iiqA1 ASN 178 HD22 0.00 0.00 0.04 -0.04 7.74 7.74 3iiqA1 ALA 179 H 0.01 0.01 0.16 -0.55 8.40 8.03 3iiqA1 ALA 179 HA 0.02 0.14 0.63 -0.75 4.34 4.38 3iiqA1 ALA 179 HB3 0.02 -0.02 0.10 -0.04 1.41 1.47 3iiqA1 LEU 180 H 0.02 0.61 0.44 -0.55 8.37 8.89 3iiqA1 LEU 180 HA 0.02 0.08 0.58 -0.75 4.35 4.27 3iiqA1 LEU 180 HB2 0.02 0.03 0.14 -0.04 1.64 1.79 3iiqA1 LEU 180 HB3 0.03 -0.06 -0.05 -0.04 1.64 1.52 3iiqA1 LEU 180 HG 0.02 -0.05 -0.01 -0.04 1.64 1.56 3iiqA1 LEU 180 HD13 0.02 0.01 -0.02 -0.04 0.93 0.89 3iiqA1 LEU 180 HD23 0.01 0.01 0.03 -0.04 0.89 0.89 3iiqA1 PRO 181 HA 0.02 0.02 0.55 -0.51 4.44 4.52 3iiqA1 PRO 181 HB2 0.00 0.03 0.09 -0.04 2.28 2.36 3iiqA1 PRO 181 HB3 0.01 -0.00 0.12 -0.04 2.02 2.11 3iiqA1 PRO 181 HG2 0.01 0.07 0.23 -0.04 2.03 2.29 3iiqA1 PRO 181 HG3 0.01 0.01 0.13 -0.04 2.03 2.14 3iiqA1 PRO 181 HD2 0.01 0.01 0.27 -0.04 3.68 3.94 3iiqA1 PRO 181 HD3 0.01 0.22 0.25 -0.04 3.65 4.09 3iiqA1 VAL 182 H 0.03 0.19 0.22 -0.55 8.24 8.13 3iiqA1 VAL 182 HA -0.04 0.38 1.06 -0.75 4.13 4.78 3iiqA1 VAL 182 HB 0.09 0.02 0.27 -0.04 2.12 2.47 3iiqA1 VAL 182 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.78 3iiqA1 VAL 182 HG23 0.05 0.02 -0.15 -0.04 0.95 0.82 3iiqA1 THR 183 H -0.14 0.33 0.24 -0.55 8.28 8.15 3iiqA1 THR 183 HA 0.02 0.20 0.85 -0.75 4.39 4.71 3iiqA1 THR 183 HB 0.01 0.01 0.02 -0.04 4.32 4.31 3iiqA1 THR 183 HG23 -0.02 0.02 -0.16 -0.04 1.22 1.02 3iiqA1 TYR 184 H 0.14 0.16 0.22 -0.55 8.29 8.26 3iiqA1 TYR 184 HA -0.00 0.41 1.04 -0.75 4.56 5.25 3iiqA1 TYR 184 HB2 0.01 -0.08 0.09 -0.04 3.06 3.04 3iiqA1 TYR 184 HB3 0.01 0.16 0.07 -0.04 2.98 3.18 3iiqA1 TYR 184 HD2 0.01 0.02 -0.06 -0.04 7.15 7.09 3iiqA1 TYR 184 HE2 0.05 0.07 -0.04 -0.04 6.85 6.89 3iiqA1 SER 185 H 0.07 0.33 0.28 -0.55 8.46 8.60 3iiqA1 SER 185 HA 0.05 0.10 0.80 -0.75 4.49 4.68 3iiqA1 SER 185 HB2 0.03 0.00 0.17 -0.04 3.95 4.12 3iiqA1 SER 185 HB3 0.02 -0.02 0.12 -0.04 3.93 4.01 3iiqA1 ASN 186 H 0.04 0.05 0.14 -0.55 8.53 8.21 3iiqA1 ASN 186 HA 0.04 0.05 0.59 -0.75 4.76 4.69 3iiqA1 ASN 186 HB2 0.03 0.00 0.10 -0.04 2.88 2.97 3iiqA1 ASN 186 HB3 0.02 0.05 0.14 -0.04 2.79 2.96 3iiqA1 ASN 186 HD21 0.02 -0.02 0.05 -0.04 7.03 7.04 3iiqA1 ASN 186 HD22 0.02 0.01 0.06 -0.04 7.74 7.79 3iiqA1 VAL 187 H 0.03 0.04 0.19 -0.55 8.24 7.95 3iiqA1 VAL 187 HA 0.05 0.17 0.49 -0.75 4.13 4.08 3iiqA1 VAL 187 HB 0.02 -0.06 0.05 -0.04 2.12 2.08 3iiqA1 VAL 187 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 3iiqA1 VAL 187 HG23 0.01 0.00 0.03 -0.04 0.95 0.96 3iiqA1 GLU 188 H 0.04 0.55 0.43 -0.55 8.60 9.07 3iiqA1 GLU 188 HA 0.03 0.07 0.62 -0.75 4.29 4.25 3iiqA1 GLU 188 HB2 0.02 -0.02 0.14 -0.04 2.09 2.20 3iiqA1 GLU 188 HB3 0.03 0.05 -0.15 -0.04 1.99 1.88 3iiqA1 GLU 188 HG2 0.03 0.12 0.02 -0.04 2.34 2.47 3iiqA1 GLU 188 HG3 0.04 -0.01 -0.10 -0.04 2.34 2.22 3iiqA1 PRO 189 HA 0.05 0.08 0.58 -0.51 4.44 4.64 3iiqA1 PRO 189 HB2 0.02 0.09 0.01 -0.04 2.28 2.36 3iiqA1 PRO 189 HB3 0.03 0.05 0.15 -0.04 2.02 2.21 3iiqA1 PRO 189 HG2 0.02 -0.02 0.12 -0.04 2.03 2.11 3iiqA1 PRO 189 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 3iiqA1 PRO 189 HD2 0.02 0.09 0.28 -0.04 3.68 4.02 3iiqA1 PRO 189 HD3 0.02 0.13 0.18 -0.04 3.65 3.94 3iiqA1 SER 190 H 0.07 0.67 0.42 -0.55 8.46 9.07 3iiqA1 SER 190 HA 0.05 0.16 0.78 -0.75 4.49 4.73 3iiqA1 SER 190 HB2 0.21 -0.12 0.10 -0.04 3.95 4.09 3iiqA1 SER 190 HB3 0.12 0.03 -0.27 -0.04 3.93 3.77 3iiqA1 ASP 191 H -0.06 0.12 0.13 -0.55 8.40 8.05 3iiqA1 ASP 191 HA -0.16 0.20 0.59 -0.75 4.63 4.50 3iiqA1 ASP 191 HB2 -0.84 -0.01 0.05 -0.04 2.71 1.87 3iiqA1 ASP 191 HB3 -0.48 -0.05 0.10 -0.04 2.70 2.23 3iiqA1 PHE 192 H 0.12 0.03 -0.38 -0.55 8.34 7.56 3iiqA1 PHE 192 HA 0.10 0.41 1.22 -0.75 4.62 5.60 3iiqA1 PHE 192 HB2 0.06 -0.04 -0.03 -0.04 3.15 3.10 3iiqA1 PHE 192 HB3 0.13 0.01 -0.05 -0.04 3.06 3.11 3iiqA1 PHE 192 HD2 0.02 -0.01 -0.28 -0.04 7.28 6.97 3iiqA1 PHE 192 HE2 -0.02 0.02 -0.08 -0.04 7.38 7.26 3iiqA1 PHE 192 HZ -0.03 0.07 -0.07 -0.04 7.32 7.24 3iiqA1 VAL 193 H 0.32 0.70 0.39 -0.55 8.24 9.10 3iiqA1 VAL 193 HA 0.20 0.21 1.00 -0.75 4.13 4.79 3iiqA1 VAL 193 HB 0.19 -0.06 -0.00 -0.04 2.12 2.22 3iiqA1 VAL 193 HG13 0.11 -0.02 -0.37 -0.04 0.97 0.65 3iiqA1 VAL 193 HG23 0.09 0.00 -0.20 -0.04 0.95 0.80 3iiqA1 GLN 194 H 0.21 0.58 0.31 -0.55 8.47 9.03 3iiqA1 GLN 194 HA 0.01 0.33 1.16 -0.75 4.36 5.11 3iiqA1 GLN 194 HB2 0.26 -0.07 0.03 -0.04 2.15 2.32 3iiqA1 GLN 194 HB3 0.20 -0.03 0.16 -0.04 2.02 2.32 3iiqA1 GLN 194 HG2 -0.60 0.04 -0.21 -0.04 2.40 1.59 3iiqA1 GLN 194 HG3 -0.80 0.08 0.01 -0.04 2.39 1.64 3iiqA1 GLN 194 HE21 -0.04 -0.01 -0.08 -0.04 6.97 6.80 3iiqA1 GLN 194 HE22 -0.60 0.04 -0.07 -0.04 7.69 7.02 3iiqA1 THR 195 H -0.00 0.52 0.31 -0.55 8.28 8.56 3iiqA1 THR 195 HA 0.16 0.24 1.07 -0.75 4.39 5.11 3iiqA1 THR 195 HB 0.05 0.14 -0.04 -0.04 4.32 4.43 3iiqA1 THR 195 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.93 3iiqA1 PHE 196 H 0.24 0.73 0.34 -0.55 8.34 9.10 3iiqA1 PHE 196 HA -0.04 0.08 0.93 -0.75 4.62 4.84 3iiqA1 PHE 196 HB2 -0.01 0.05 0.14 -0.04 3.15 3.29 3iiqA1 PHE 196 HB3 -0.02 -0.04 0.07 -0.04 3.06 3.03 3iiqA1 PHE 196 HD2 -0.01 0.03 -0.10 -0.04 7.28 7.16 3iiqA1 PHE 196 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.26 3iiqA1 PHE 196 HZ 0.02 -0.03 -0.08 -0.04 7.32 7.19 3iiqA1 SER 197 H 0.01 0.17 0.27 -0.55 8.46 8.37 3iiqA1 SER 197 HA 0.04 0.12 0.35 -0.75 4.49 4.25 3iiqA1 SER 197 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 3iiqA1 SER 197 HB3 0.02 0.13 -0.24 -0.04 3.93 3.80 3iiqA1 SER 206 HA -0.24 -0.05 0.25 -0.75 4.49 3.69 3iiqA1 SER 206 HB2 -0.74 0.15 0.26 -0.04 3.95 3.57 3iiqA1 SER 206 HB3 -0.36 -0.08 0.14 -0.04 3.93 3.60 3iiqA1 GLY 207 H -0.40 0.42 0.29 -0.55 8.43 8.18 3iiqA1 GLY 207 HA2 -0.41 0.13 0.92 -0.51 4.01 4.14 3iiqA1 GLY 207 HA3 -0.22 0.02 0.21 -0.51 4.01 3.51 3iiqA1 PHE 208 H -0.40 0.19 0.25 -0.55 8.34 7.82 3iiqA1 PHE 208 HA -0.04 0.32 1.02 -0.75 4.62 5.17 3iiqA1 PHE 208 HB2 -0.24 -0.03 0.10 -0.04 3.15 2.94 3iiqA1 PHE 208 HB3 -0.13 0.00 -0.03 -0.04 3.06 2.86 3iiqA1 PHE 208 HD2 -0.13 0.00 -0.04 -0.04 7.28 7.07 3iiqA1 PHE 208 HE2 -0.11 -0.04 -0.05 -0.04 7.38 7.14 3iiqA1 PHE 208 HZ -0.12 0.03 -0.07 -0.04 7.32 7.13 3iiqA1 PHE 209 H 0.40 0.57 0.30 -0.55 8.34 9.05 3iiqA1 PHE 209 HA 0.15 0.11 0.82 -0.75 4.62 4.94 3iiqA1 PHE 209 HB2 0.08 -0.02 0.02 -0.04 3.15 3.20 3iiqA1 PHE 209 HB3 0.06 0.07 -0.07 -0.04 3.06 3.07 3iiqA1 PHE 209 HD2 0.03 0.10 -0.13 -0.04 7.28 7.24 3iiqA1 PHE 209 HE2 -0.04 -0.02 -0.14 -0.04 7.38 7.14 3iiqA1 PHE 209 HZ -0.04 0.01 -0.11 -0.04 7.32 7.14 3iiqA1 GLU 210 H 0.21 0.15 0.09 -0.55 8.60 8.52 3iiqA1 GLU 210 HA -0.30 0.26 0.73 -0.75 4.29 4.23 3iiqA1 GLU 210 HB2 0.07 -0.05 0.11 -0.04 2.09 2.18 3iiqA1 GLU 210 HB3 -0.04 -0.01 0.08 -0.04 1.99 1.97 3iiqA1 GLU 210 HG2 -0.43 0.08 -0.03 -0.04 2.34 1.92 3iiqA1 GLU 210 HG3 -1.09 -0.05 -0.06 -0.04 2.34 1.09 3iiqA1 VAL 211 H -0.08 0.98 0.30 -0.55 8.24 8.88 3iiqA1 VAL 211 HA 0.01 0.13 0.75 -0.75 4.13 4.27 3iiqA1 VAL 211 HB 0.04 0.05 -0.16 -0.04 2.12 2.01 3iiqA1 VAL 211 HG13 0.01 0.03 -0.29 -0.04 0.97 0.68 3iiqA1 VAL 211 HG23 0.09 -0.02 -0.34 -0.04 0.95 0.64 3iiqA1 PRO 212 HA -0.03 0.03 0.44 -0.51 4.44 4.37 3iiqA1 PRO 212 HB2 -0.01 -0.06 0.11 -0.04 2.28 2.28 3iiqA1 PRO 212 HB3 -0.01 0.03 0.12 -0.04 2.02 2.11 3iiqA1 PRO 212 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 3iiqA1 PRO 212 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 3iiqA1 PRO 212 HD2 -0.00 0.08 0.16 -0.04 3.68 3.88 3iiqA1 PRO 212 HD3 -0.01 0.20 0.17 -0.04 3.65 3.97 3iiqA1 LYS 213 H -0.02 0.11 0.17 -0.55 8.42 8.13 3iiqA1 LYS 213 HA -0.00 0.23 0.22 -0.75 4.32 4.01 3iiqA1 LYS 213 HB2 -0.01 -0.10 0.11 -0.04 1.87 1.84 3iiqA1 LYS 213 HB3 0.00 0.02 0.08 -0.04 1.79 1.85 3iiqA1 LYS 213 HG2 -0.01 0.24 -0.11 -0.04 1.46 1.54 3iiqA1 LYS 213 HG3 -0.03 -0.06 -0.01 -0.04 1.46 1.31 3iiqA1 LYS 213 HD2 -0.02 -0.02 -0.20 -0.04 1.69 1.41 3iiqA1 LYS 213 HD3 -0.01 -0.09 -0.04 -0.04 1.68 1.50 3iiqA1 LYS 213 HE2 0.00 -0.08 -0.00 -0.04 2.99 2.87 3iiqA1 LYS 213 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3iiqA1 ASN 214 H -0.01 -0.17 -1.05 -0.55 8.53 6.76 3iiqA1 ASN 214 HA 0.00 0.02 0.30 -0.75 4.76 4.32 3iiqA1 ASN 214 HB2 -0.00 -0.07 -0.02 -0.04 2.88 2.75 3iiqA1 ASN 214 HB3 -0.00 -0.04 -0.06 -0.04 2.79 2.65 3iiqA1 ASN 214 HD21 -0.00 -0.02 -0.04 -0.04 7.03 6.92 3iiqA1 ASN 214 HD22 -0.00 0.01 0.00 -0.04 7.74 7.71 3iiqA1 GLU 215 H -0.00 0.45 -0.10 -0.55 8.60 8.41 3iiqA1 GLU 215 HA -0.00 0.11 0.37 -0.75 4.29 4.01 3iiqA1 GLU 215 HB2 -0.00 0.04 -0.02 -0.04 2.09 2.06 3iiqA1 GLU 215 HB3 -0.01 0.03 0.08 -0.04 1.99 2.05 3iiqA1 GLU 215 HG2 -0.01 0.01 -0.04 -0.04 2.34 2.26 3iiqA1 GLU 215 HG3 -0.00 -0.12 -0.08 -0.04 2.34 2.10 3iiqA1 THR 216 H -0.00 0.17 0.15 -0.55 8.28 8.05 3iiqA1 THR 216 HA 0.01 0.20 0.55 -0.75 4.39 4.40 3iiqA1 THR 216 HB 0.01 0.03 0.04 -0.04 4.32 4.36 3iiqA1 THR 216 HG23 0.01 0.02 -0.12 -0.04 1.22 1.09 3iiqA1 LYS 217 H 0.00 0.16 -0.01 -0.55 8.42 8.02 3iiqA1 LYS 217 HA -0.04 0.12 0.73 -0.75 4.32 4.37 3iiqA1 LYS 217 HB2 -0.07 0.01 -0.17 -0.04 1.87 1.60 3iiqA1 LYS 217 HB3 -0.12 0.01 0.01 -0.04 1.79 1.64 3iiqA1 LYS 217 HG2 -0.12 0.04 -0.10 -0.04 1.46 1.24 3iiqA1 LYS 217 HG3 -0.07 -0.06 -0.37 -0.04 1.46 0.93 3iiqA1 LYS 217 HD2 -0.28 -0.00 -0.16 -0.04 1.69 1.20 3iiqA1 LYS 217 HD3 -0.33 0.00 -0.18 -0.04 1.68 1.14 3iiqA1 LYS 217 HE2 -0.35 0.04 -0.08 -0.04 2.99 2.56 3iiqA1 LYS 217 HE3 -0.30 -0.01 -0.07 -0.04 2.99 2.57 3iiqA1 GLU 218 H -0.04 0.12 0.08 -0.55 8.60 8.21 3iiqA1 GLU 218 HA -0.01 0.02 0.38 -0.75 4.29 3.93 3iiqA1 GLU 218 HB2 -0.03 -0.01 0.15 -0.04 2.09 2.15 3iiqA1 GLU 218 HB3 -0.03 0.05 0.02 -0.04 1.99 1.99 3iiqA1 GLU 218 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 3iiqA1 GLU 218 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 3iiqA1 ASN 219 H 0.01 0.09 0.22 -0.55 8.53 8.30 3iiqA1 ASN 219 HA 0.02 0.00 0.38 -0.75 4.76 4.42 3iiqA1 ASN 219 HB2 0.03 0.13 -0.25 -0.04 2.88 2.75 3iiqA1 ASN 219 HB3 0.07 0.12 0.32 -0.04 2.79 3.26 3iiqA1 ASN 219 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.95 3iiqA1 ASN 219 HD22 0.01 0.03 -0.10 -0.04 7.74 7.64 3iiqA1 GLY 220 H 0.04 0.24 -0.05 -0.55 8.43 8.12 3iiqA1 GLY 220 HA2 0.16 0.22 0.81 -0.51 4.01 4.70 3iiqA1 GLY 220 HA3 0.07 -0.07 0.00 -0.51 4.01 3.50 3iiqA1 ILE 221 H 0.19 0.61 0.29 -0.55 8.25 8.79 3iiqA1 ILE 221 HA 0.07 0.14 0.83 -0.75 4.18 4.46 3iiqA1 ILE 221 HB 0.06 0.04 -0.04 -0.04 1.89 1.90 3iiqA1 ILE 221 HG12 0.06 -0.16 0.00 -0.04 1.49 1.35 3iiqA1 ILE 221 HG13 0.10 0.18 -0.15 -0.04 1.21 1.30 3iiqA1 ILE 221 HG23 0.26 0.02 0.03 -0.04 0.93 1.20 3iiqA1 ILE 221 HD13 0.04 -0.03 0.10 -0.04 0.88 0.95 3iiqA1 ARG 222 H 0.07 0.14 0.13 -0.55 8.46 8.26 3iiqA1 ARG 222 HA 0.11 0.09 0.70 -0.75 4.34 4.49 3iiqA1 ARG 222 HB2 0.06 0.04 0.13 -0.04 1.90 2.09 3iiqA1 ARG 222 HB3 0.06 -0.08 0.20 -0.04 1.80 1.94 3iiqA1 ARG 222 HG2 0.05 -0.02 0.04 -0.04 1.67 1.69 3iiqA1 ARG 222 HG3 0.07 0.02 -0.26 -0.04 1.67 1.45 3iiqA1 ARG 222 HD2 0.05 0.04 0.10 -0.04 3.22 3.37 3iiqA1 ARG 222 HD3 0.09 0.17 0.16 -0.04 3.22 3.60 3iiqA1 LEU 223 H 0.16 0.54 0.45 -0.55 8.37 8.98 3iiqA1 LEU 223 HA 0.13 0.11 0.77 -0.75 4.35 4.60 3iiqA1 LEU 223 HB2 0.20 -0.03 0.12 -0.04 1.64 1.89 3iiqA1 LEU 223 HB3 0.14 0.04 0.06 -0.04 1.64 1.84 3iiqA1 LEU 223 HG 0.24 -0.02 -0.04 -0.04 1.64 1.78 3iiqA1 LEU 223 HD13 0.23 -0.03 -0.14 -0.04 0.93 0.95 3iiqA1 LEU 223 HD23 0.19 -0.00 -0.15 -0.04 0.89 0.89 3iiqA1 SER 224 H 0.09 0.48 0.38 -0.55 8.46 8.86 3iiqA1 SER 224 HA 0.07 0.13 1.00 -0.75 4.49 4.93 3iiqA1 SER 224 HB2 0.06 -0.03 0.10 -0.04 3.95 4.04 3iiqA1 SER 224 HB3 0.05 0.03 0.05 -0.04 3.93 4.02 3iiqA1 GLU 225 H 0.06 0.88 0.37 -0.55 8.60 9.36 3iiqA1 GLU 225 HA 0.07 0.31 1.11 -0.75 4.29 5.03 3iiqA1 GLU 225 HB2 0.07 0.04 0.13 -0.04 2.09 2.28 3iiqA1 GLU 225 HB3 0.09 -0.13 -0.06 -0.04 1.99 1.85 3iiqA1 GLU 225 HG2 0.06 0.13 -0.24 -0.04 2.34 2.25 3iiqA1 GLU 225 HG3 0.05 -0.01 -0.15 -0.04 2.34 2.19 3iiqA1 ARG 226 H 0.07 0.53 0.36 -0.55 8.46 8.87 3iiqA1 ARG 226 HA 0.05 0.12 0.29 -0.75 4.34 4.05 3iiqA1 ARG 226 HB2 0.10 0.08 0.03 -0.04 1.90 2.07 3iiqA1 ARG 226 HB3 0.07 -0.01 -0.15 -0.04 1.80 1.67 3iiqA1 ARG 226 HG2 0.14 -0.07 -0.09 -0.04 1.67 1.60 3iiqA1 ARG 226 HG3 0.27 0.10 -0.22 -0.04 1.67 1.78 3iiqA1 ARG 226 HD2 0.05 -0.06 -0.12 -0.04 3.22 3.05 3iiqA1 ARG 226 HD3 0.07 0.04 -0.08 -0.04 3.22 3.21 3iiqA1 LYS 227 H 0.03 0.11 0.19 -0.55 8.42 8.19 3iiqA1 LYS 227 HA -0.09 0.30 1.13 -0.75 4.32 4.90 3iiqA1 LYS 227 HB2 -0.01 -0.10 0.10 -0.04 1.87 1.81 3iiqA1 LYS 227 HB3 -0.07 0.05 -0.22 -0.04 1.79 1.51 3iiqA1 LYS 227 HG2 -0.01 0.00 -0.09 -0.04 1.46 1.32 3iiqA1 LYS 227 HG3 -0.03 0.06 -0.12 -0.04 1.46 1.32 3iiqA1 LYS 227 HD2 0.01 -0.02 -0.19 -0.04 1.69 1.45 3iiqA1 LYS 227 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.62 3iiqA1 LYS 227 HE2 0.01 0.00 -0.07 -0.04 2.99 2.90 3iiqA1 LYS 227 HE3 0.02 0.01 -0.10 -0.04 2.99 2.87 3iiqA1 GLU 228 H -0.32 0.69 0.39 -0.55 8.60 8.81 3iiqA1 GLU 228 HA -0.61 0.28 0.92 -0.75 4.29 4.13 3iiqA1 GLU 228 HB2 -0.14 0.01 -0.19 -0.04 2.09 1.74 3iiqA1 GLU 228 HB3 -0.56 0.01 0.02 -0.04 1.99 1.41 3iiqA1 GLU 228 HG2 -0.15 -0.03 -0.50 -0.04 2.34 1.62 3iiqA1 GLU 228 HG3 -0.62 0.03 -0.17 -0.04 2.34 1.54 3iiqA1 THR 229 H -0.31 0.73 0.27 -0.55 8.28 8.42 3iiqA1 THR 229 HA -0.04 0.26 0.74 -0.75 4.39 4.60 3iiqA1 THR 229 HB -0.08 -0.10 0.08 -0.04 4.32 4.18 3iiqA1 THR 229 HG23 -0.01 -0.01 -0.65 -0.04 1.22 0.52 3iiqA1 LEU 230 H 0.06 0.74 0.16 -0.55 8.37 8.78 3iiqA1 LEU 230 HA 0.01 0.12 0.72 -0.75 4.35 4.45 3iiqA1 LEU 230 HB2 0.08 0.03 0.18 -0.04 1.64 1.88 3iiqA1 LEU 230 HB3 0.06 -0.01 0.03 -0.04 1.64 1.68 3iiqA1 LEU 230 HG 0.16 0.03 -0.13 -0.04 1.64 1.66 3iiqA1 LEU 230 HD13 0.09 0.00 -0.05 -0.04 0.93 0.93 3iiqA1 LEU 230 HD23 0.09 0.01 -0.13 -0.04 0.89 0.82 3iiqA1 GLY 231 H 0.00 0.67 0.13 -0.55 8.43 8.67 3iiqA1 GLY 231 HA2 0.01 0.09 0.43 -0.51 4.01 4.03 3iiqA1 GLY 231 HA3 0.02 0.03 0.71 -0.51 4.01 4.26 3iiqA1 ASP 232 H 0.02 0.25 0.06 -0.55 8.40 8.18 3iiqA1 ASP 232 HA 0.01 0.15 0.47 -0.75 4.63 4.51 3iiqA1 ASP 232 HB2 0.01 -0.03 0.14 -0.04 2.71 2.79 3iiqA1 ASP 232 HB3 0.01 0.04 -0.04 -0.04 2.70 2.67 3iiqA1 VAL 233 H 0.04 0.26 -0.08 -0.55 8.24 7.91 3iiqA1 VAL 233 HA 0.06 0.16 0.91 -0.75 4.13 4.50 3iiqA1 VAL 233 HB 0.07 0.01 0.04 -0.04 2.12 2.20 3iiqA1 VAL 233 HG13 0.05 0.08 0.11 -0.04 0.97 1.16 3iiqA1 VAL 233 HG23 0.15 0.01 -0.10 -0.04 0.95 0.97 3iiqA1 THR 234 H 0.12 0.21 0.21 -0.55 8.28 8.26 3iiqA1 THR 234 HA 0.02 0.30 0.77 -0.75 4.39 4.73 3iiqA1 THR 234 HB 0.08 -0.02 0.03 -0.04 4.32 4.37 3iiqA1 THR 234 HG23 -0.02 -0.01 -0.20 -0.04 1.22 0.95 3iiqA1 HIS 235 H -0.20 0.57 0.41 -0.55 8.41 8.64 3iiqA1 HIS 235 HA -0.04 0.05 0.56 -0.75 4.63 4.45 3iiqA1 HIS 235 HB2 -0.07 -0.06 0.19 -0.04 3.26 3.29 3iiqA1 HIS 235 HB3 -0.01 0.11 -0.15 -0.04 3.20 3.10 3iiqA1 HIS 235 HD2 0.02 0.07 -0.03 -0.04 6.97 6.98 3iiqA1 HIS 235 HE1 0.04 -0.02 -0.15 -0.04 7.75 7.57 3iiqA1 ARG 236 H 0.05 0.10 0.20 -0.55 8.46 8.25 3iiqA1 ARG 236 HA -0.07 0.31 1.18 -0.75 4.34 5.01 3iiqA1 ARG 236 HB2 0.03 -0.08 0.09 -0.04 1.90 1.90 3iiqA1 ARG 236 HB3 0.04 0.07 0.06 -0.04 1.80 1.93 3iiqA1 ARG 236 HG2 0.01 0.03 -0.13 -0.04 1.67 1.53 3iiqA1 ARG 236 HG3 0.01 -0.06 -0.08 -0.04 1.67 1.50 3iiqA1 ARG 236 HD2 0.04 0.02 -0.06 -0.04 3.22 3.18 3iiqA1 ARG 236 HD3 0.03 -0.01 -0.08 -0.04 3.22 3.12 3iiqA1 ILE 237 H 0.03 0.62 0.47 -0.55 8.25 8.82 3iiqA1 ILE 237 HA 0.09 0.24 0.93 -0.75 4.18 4.69 3iiqA1 ILE 237 HB 0.12 0.14 0.20 -0.04 1.89 2.30 3iiqA1 ILE 237 HG12 0.09 0.02 -0.04 -0.04 1.49 1.52 3iiqA1 ILE 237 HG13 0.10 -0.15 -0.08 -0.04 1.21 1.04 3iiqA1 ILE 237 HG23 0.19 -0.03 -0.08 -0.04 0.93 0.97 3iiqA1 ILE 237 HD13 0.23 0.00 -0.10 -0.04 0.88 0.97 3iiqA1 LEU 238 H 0.03 0.52 0.35 -0.55 8.37 8.73 3iiqA1 LEU 238 HA 0.07 0.38 1.21 -0.75 4.35 5.25 3iiqA1 LEU 238 HB2 -0.01 -0.12 -0.02 -0.04 1.64 1.45 3iiqA1 LEU 238 HB3 0.06 0.04 0.07 -0.04 1.64 1.77 3iiqA1 LEU 238 HG -0.05 0.07 -0.59 -0.04 1.64 1.04 3iiqA1 LEU 238 HD13 -0.14 -0.03 -0.14 -0.04 0.93 0.59 3iiqA1 LEU 238 HD23 0.10 0.03 -0.17 -0.04 0.89 0.81 3iiqA1 THR 239 H 0.08 0.70 0.32 -0.55 8.28 8.83 3iiqA1 THR 239 HA 0.10 0.03 0.69 -0.75 4.39 4.45 3iiqA1 THR 239 HB 0.08 0.07 -0.09 -0.04 4.32 4.34 3iiqA1 THR 239 HG23 0.09 0.01 -0.19 -0.04 1.22 1.09 3iiqA1 VAL 240 H 0.11 0.17 0.08 -0.55 8.24 8.05 3iiqA1 VAL 240 HA 0.13 0.22 0.87 -0.75 4.13 4.60 3iiqA1 VAL 240 HB 0.13 -0.00 0.16 -0.04 2.12 2.37 3iiqA1 VAL 240 HG13 0.16 -0.04 -0.08 -0.04 0.97 0.97 3iiqA1 VAL 240 HG23 0.19 0.00 -0.10 -0.04 0.95 1.00 3iiqA1 PRO 241 HA 0.04 0.16 0.36 -0.51 4.44 4.50 3iiqA1 PRO 241 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 3iiqA1 PRO 241 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 3iiqA1 PRO 241 HG2 0.05 -0.03 0.09 -0.04 2.03 2.10 3iiqA1 PRO 241 HG3 0.05 0.12 0.11 -0.04 2.03 2.28 3iiqA1 PRO 241 HD2 0.09 0.05 0.24 -0.04 3.68 4.02 3iiqA1 PRO 241 HD3 0.08 0.17 0.31 -0.04 3.65 4.17 3iiqA1 ILE 242 H 0.04 0.04 -0.29 -0.55 8.25 7.49 3iiqA1 ILE 242 HA 0.00 0.21 0.77 -0.75 4.18 4.41 3iiqA1 ILE 242 HB -0.04 -0.00 0.12 -0.04 1.89 1.93 3iiqA1 ILE 242 HG12 -0.00 -0.07 -0.07 -0.04 1.49 1.30 3iiqA1 ILE 242 HG13 -0.08 0.03 -0.29 -0.04 1.21 0.82 3iiqA1 ILE 242 HG23 -0.01 -0.00 -0.04 -0.04 0.93 0.84 3iiqA1 ILE 242 HD13 -0.17 0.00 -0.06 -0.04 0.88 0.61 3iiqA1 ALA 243 H 0.05 0.36 -0.32 -0.55 8.40 7.94 3iiqA1 ALA 243 HA 0.03 0.14 0.82 -0.75 4.34 4.58 3iiqA1 ALA 243 HB3 0.10 -0.01 0.02 -0.04 1.41 1.48 3iiqA1 GLN 244 H 0.06 0.26 0.14 -0.55 8.47 8.39 3iiqA1 GLN 244 HA 0.09 0.16 0.28 -0.75 4.36 4.13 3iiqA1 GLN 244 HB2 0.03 0.13 0.02 -0.04 2.15 2.29 3iiqA1 GLN 244 HB3 0.03 -0.08 0.01 -0.04 2.02 1.94 3iiqA1 GLN 244 HG2 0.03 0.12 -0.11 -0.04 2.40 2.39 3iiqA1 GLN 244 HG3 0.03 0.29 0.06 -0.04 2.39 2.72 3iiqA1 GLN 244 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.81 3iiqA1 GLN 244 HE22 -0.02 -0.03 -0.09 -0.04 7.69 7.51 3iiqA1 ASP 245 H 0.17 0.18 0.08 -0.55 8.40 8.29 3iiqA1 ASP 245 HA 0.22 0.05 0.50 -0.75 4.63 4.65 3iiqA1 ASP 245 HB2 0.26 -0.05 0.06 -0.04 2.71 2.95 3iiqA1 ASP 245 HB3 0.27 0.01 -0.13 -0.04 2.70 2.81 3iiqA1 GLN 246 H 0.12 0.19 0.17 -0.55 8.47 8.39 3iiqA1 GLN 246 HA -0.05 0.19 1.03 -0.75 4.36 4.78 3iiqA1 GLN 246 HB2 -0.01 -0.09 0.09 -0.04 2.15 2.10 3iiqA1 GLN 246 HB3 0.01 0.10 0.12 -0.04 2.02 2.21 3iiqA1 GLN 246 HG2 0.07 0.07 0.14 -0.04 2.40 2.64 3iiqA1 GLN 246 HG3 0.08 -0.04 0.18 -0.04 2.39 2.56 3iiqA1 GLN 246 HE21 0.03 0.00 0.02 -0.04 6.97 6.98 3iiqA1 GLN 246 HE22 0.05 0.03 0.04 -0.04 7.69 7.77 3iiqA1 VAL 247 H -0.20 0.25 0.04 -0.55 8.24 7.78 3iiqA1 VAL 247 HA -1.31 0.10 0.25 -0.75 4.13 2.42 3iiqA1 VAL 247 HB -0.21 0.00 0.09 -0.04 2.12 1.95 3iiqA1 VAL 247 HG13 -0.23 0.02 -0.06 -0.04 0.97 0.66 3iiqA1 VAL 247 HG23 -0.35 0.05 -0.01 -0.04 0.95 0.59 3iiqA1 GLY 248 H -0.10 0.03 -0.21 -0.55 8.43 7.61 3iiqA1 GLY 248 HA2 -0.02 0.07 0.47 -0.51 4.01 4.01 3iiqA1 GLY 248 HA3 -0.01 0.00 0.24 -0.51 4.01 3.74 3iiqA1 MET 249 H 0.04 0.44 -0.33 -0.55 8.47 8.07 3iiqA1 MET 249 HA 0.17 0.11 0.56 -0.75 4.52 4.60 3iiqA1 MET 249 HB2 0.40 0.05 0.04 -0.04 2.15 2.60 3iiqA1 MET 249 HB3 0.27 -0.03 0.12 -0.04 2.03 2.35 3iiqA1 MET 249 HG2 0.09 -0.10 0.00 -0.04 2.63 2.58 3iiqA1 MET 249 HG3 0.13 -0.05 0.06 -0.04 2.56 2.66 3iiqA1 MET 249 HE3 0.05 -0.02 -0.04 -0.04 2.10 2.04 3iiqA1 TYR 250 H 0.16 0.41 -0.30 -0.55 8.29 8.01 3iiqA1 TYR 250 HA 0.00 0.02 0.38 -0.75 4.56 4.21 3iiqA1 TYR 250 HB2 0.07 0.11 0.13 -0.04 3.06 3.33 3iiqA1 TYR 250 HB3 0.25 0.18 0.02 -0.04 2.98 3.39 3iiqA1 TYR 250 HD2 -0.12 -0.09 -0.05 -0.04 7.15 6.85 3iiqA1 TYR 250 HE2 0.07 -0.00 -0.04 -0.04 6.85 6.83 3iiqA1 TYR 251 H 0.25 0.32 0.40 -0.55 8.29 8.71 3iiqA1 TYR 251 HA 0.16 0.07 0.69 -0.75 4.56 4.72 3iiqA1 TYR 251 HB2 0.06 0.12 -0.27 -0.04 3.06 2.93 3iiqA1 TYR 251 HB3 -0.02 0.02 -0.14 -0.04 2.98 2.79 3iiqA1 TYR 251 HD2 0.07 0.02 -0.11 -0.04 7.15 7.08 3iiqA1 TYR 251 HE2 -0.01 -0.03 -0.10 -0.04 6.85 6.67 3iiqA1 GLN 252 H -0.16 0.20 0.06 -0.55 8.47 8.03 3iiqA1 GLN 252 HA -0.20 0.13 0.82 -0.75 4.36 4.35 3iiqA1 GLN 252 HB2 -0.06 0.02 -0.03 -0.04 2.15 2.04 3iiqA1 GLN 252 HB3 -0.10 -0.05 0.06 -0.04 2.02 1.89 3iiqA1 GLN 252 HG2 -0.13 0.09 -0.32 -0.04 2.40 2.00 3iiqA1 GLN 252 HG3 -0.16 0.06 -0.11 -0.04 2.39 2.13 3iiqA1 GLN 252 HE21 -0.06 -0.13 -0.02 -0.04 6.97 6.72 3iiqA1 GLN 252 HE22 -0.09 0.46 0.05 -0.04 7.69 8.07 3iiqA1 GLN 253 H -0.26 0.21 0.08 -0.55 8.47 7.96 3iiqA1 GLN 253 HA -0.18 0.10 0.46 -0.75 4.36 3.99 3iiqA1 GLN 253 HB2 0.43 -0.04 0.05 -0.04 2.15 2.55 3iiqA1 GLN 253 HB3 0.08 0.01 0.11 -0.04 2.02 2.18 3iiqA1 GLN 253 HG2 0.17 0.23 -0.16 -0.04 2.40 2.59 3iiqA1 GLN 253 HG3 0.41 -0.02 0.04 -0.04 2.39 2.77 3iiqA1 GLN 253 HE21 0.17 0.53 0.11 -0.04 6.97 7.75 3iiqA1 GLN 253 HE22 0.25 -0.04 0.02 -0.04 7.69 7.87 3iiqA1 PRO 254 HA -0.01 0.01 0.38 -0.51 4.44 4.31 3iiqA1 PRO 254 HB2 0.05 0.01 0.07 -0.04 2.28 2.37 3iiqA1 PRO 254 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 3iiqA1 PRO 254 HG2 0.10 0.01 0.09 -0.04 2.03 2.19 3iiqA1 PRO 254 HG3 0.06 0.07 0.10 -0.04 2.03 2.22 3iiqA1 PRO 254 HD2 0.17 0.07 0.19 -0.04 3.68 4.06 3iiqA1 PRO 254 HD3 0.14 0.16 0.26 -0.04 3.65 4.16 3iiqA1 GLY 255 H -0.01 0.10 0.17 -0.55 8.43 8.14 3iiqA1 GLY 255 HA2 -0.01 -0.04 0.29 -0.51 4.01 3.74 3iiqA1 GLY 255 HA3 0.00 0.07 0.40 -0.51 4.01 3.98 3iiqA1 GLN 256 H -0.05 0.47 -0.16 -0.55 8.47 8.18 3iiqA1 GLN 256 HA -0.06 0.17 1.11 -0.75 4.36 4.82 3iiqA1 GLN 256 HB2 -0.12 0.06 0.01 -0.04 2.15 2.05 3iiqA1 GLN 256 HB3 -0.15 0.02 -0.00 -0.04 2.02 1.85 3iiqA1 GLN 256 HG2 0.01 0.06 -0.41 -0.04 2.40 2.01 3iiqA1 GLN 256 HG3 0.02 -0.13 -0.12 -0.04 2.39 2.12 3iiqA1 GLN 256 HE21 -0.00 -0.04 -0.07 -0.04 6.97 6.81 3iiqA1 GLN 256 HE22 0.02 0.01 -0.15 -0.04 7.69 7.53 3iiqA1 GLN 257 H -0.11 0.08 0.10 -0.55 8.47 7.99 3iiqA1 GLN 257 HA -0.11 0.08 0.55 -0.75 4.36 4.13 3iiqA1 GLN 257 HB2 -0.09 -0.05 0.14 -0.04 2.15 2.11 3iiqA1 GLN 257 HB3 -0.09 -0.02 0.12 -0.04 2.02 1.99 3iiqA1 GLN 257 HG2 -0.16 0.11 -0.21 -0.04 2.40 2.11 3iiqA1 GLN 257 HG3 -0.11 -0.05 0.04 -0.04 2.39 2.23 3iiqA1 GLN 257 HE21 -0.07 -0.04 -0.03 -0.04 6.97 6.80 3iiqA1 GLN 257 HE22 -0.10 0.08 -0.07 -0.04 7.69 7.55 3iiqA1 LEU 258 H -0.12 0.03 0.15 -0.55 8.37 7.88 3iiqA1 LEU 258 HA -0.20 0.15 0.51 -0.75 4.35 4.05 3iiqA1 LEU 258 HB2 -0.10 -0.06 0.14 -0.04 1.64 1.59 3iiqA1 LEU 258 HB3 -0.11 -0.01 -0.03 -0.04 1.64 1.45 3iiqA1 LEU 258 HG -0.07 0.11 -0.03 -0.04 1.64 1.61 3iiqA1 LEU 258 HD13 -0.07 0.02 -0.03 -0.04 0.93 0.82 3iiqA1 LEU 258 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.70 3iiqA1 ALA 259 H -0.14 0.16 0.16 -0.55 8.40 8.04 3iiqA1 ALA 259 HA -0.79 0.02 0.32 -0.75 4.34 3.14 3iiqA1 ALA 259 HB3 0.12 0.03 0.19 -0.04 1.41 1.70 3iiqA1 THR 260 H -1.02 0.38 -0.25 -0.55 8.28 6.85 3iiqA1 THR 260 HA -0.32 0.26 0.98 -0.75 4.39 4.56 3iiqA1 THR 260 HB -0.28 -0.01 -0.07 -0.04 4.32 3.92 3iiqA1 THR 260 HG23 -0.09 -0.01 -0.22 -0.04 1.22 0.86 3iiqA1 TRP 261 H 0.15 0.72 0.30 -0.55 7.97 8.59 3iiqA1 TRP 261 HA 0.08 0.16 0.81 -0.75 4.62 4.91 3iiqA1 TRP 261 HB2 -0.18 -0.08 -0.07 -0.04 3.23 2.86 3iiqA1 TRP 261 HB3 0.34 0.02 -0.08 -0.04 3.23 3.47 3iiqA1 TRP 261 HD1 0.13 -0.05 -0.07 -0.04 7.22 7.19 3iiqA1 TRP 261 HE1 0.05 0.55 0.10 -0.04 10.20 10.85 3iiqA1 TRP 261 HE3 -0.43 0.07 -0.26 -0.04 7.59 6.93 3iiqA1 TRP 261 HZ2 -0.44 0.12 0.10 -0.04 7.44 7.18 3iiqA1 TRP 261 HZ3 -0.10 -0.03 -0.25 -0.04 7.13 6.71 3iiqA1 TRP 261 HH2 -0.36 -0.03 -0.03 -0.04 7.19 6.74 3iiqA1 ILE 262 H 0.28 0.21 0.04 -0.55 8.25 8.23 3iiqA1 ILE 262 HA 0.08 0.28 0.98 -0.75 4.18 4.76 3iiqA1 ILE 262 HB 0.05 -0.01 0.03 -0.04 1.89 1.92 3iiqA1 ILE 262 HG12 0.02 0.02 -0.08 -0.04 1.49 1.42 3iiqA1 ILE 262 HG13 0.04 -0.06 -0.23 -0.04 1.21 0.92 3iiqA1 ILE 262 HG23 -0.01 0.02 -0.31 -0.04 0.93 0.58 3iiqA1 ILE 262 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.76 3iiqA1 VAL 263 H -0.00 0.67 0.06 -0.55 8.24 8.42 3iiqA1 VAL 263 HA -0.64 0.05 0.18 -0.75 4.13 2.97 3iiqA1 VAL 263 HB -0.11 -0.04 0.00 -0.04 2.12 1.93 3iiqA1 VAL 263 HG13 -0.22 0.03 -0.52 -0.04 0.97 0.22 3iiqA1 VAL 263 HG23 0.15 0.00 -0.19 -0.04 0.95 0.87 3iiqA1 PRO 264 HA -0.17 0.10 0.53 -0.51 4.44 4.39 3iiqA1 PRO 264 HB2 -0.22 0.05 -0.07 -0.04 2.28 2.00 3iiqA1 PRO 264 HB3 -0.13 0.02 0.10 -0.04 2.02 1.96 3iiqA1 PRO 264 HG2 -0.29 -0.01 0.03 -0.04 2.03 1.72 3iiqA1 PRO 264 HG3 -0.23 0.09 0.06 -0.04 2.03 1.91 3iiqA1 PRO 264 HD2 -1.21 -0.00 0.06 -0.04 3.68 2.49 3iiqA1 PRO 264 HD3 -1.65 0.18 0.17 -0.04 3.65 2.31 3iiqA1 PRO 265 HA -0.12 0.01 0.46 -0.51 4.44 4.28 3iiqA1 PRO 265 HB2 -0.05 0.02 -0.01 -0.04 2.28 2.20 3iiqA1 PRO 265 HB3 -0.06 0.03 0.11 -0.04 2.02 2.06 3iiqA1 PRO 265 HG2 -0.05 0.03 0.08 -0.04 2.03 2.05 3iiqA1 PRO 265 HG3 -0.06 0.06 0.08 -0.04 2.03 2.08 3iiqA1 PRO 265 HD2 -0.08 0.09 0.18 -0.04 3.68 3.83 3iiqA1 PRO 265 HD3 -0.09 0.14 0.19 -0.04 3.65 3.86 3iiqA1 GLY 266 H -0.12 0.12 0.21 -0.55 8.43 8.10 3iiqA1 GLY 266 HA2 -0.05 0.02 0.39 -0.51 4.01 3.87 3iiqA1 GLY 266 HA3 -0.04 0.01 0.35 -0.51 4.01 3.83 3iiqA1 GLN 267 H -0.32 0.30 -0.16 -0.55 8.47 7.75 3iiqA1 GLN 267 HA 0.01 0.18 0.75 -0.75 4.36 4.54 3iiqA1 GLN 267 HB2 -0.24 0.15 -0.29 -0.04 2.15 1.73 3iiqA1 GLN 267 HB3 -0.28 -0.06 -0.22 -0.04 2.02 1.41 3iiqA1 GLN 267 HG2 -0.08 -0.04 -0.11 -0.04 2.40 2.13 3iiqA1 GLN 267 HG3 0.12 -0.08 -0.27 -0.04 2.39 2.13 3iiqA1 GLN 267 HE21 0.03 -0.02 -0.06 -0.04 6.97 6.87 3iiqA1 GLN 267 HE22 0.09 -0.00 -0.12 -0.04 7.69 7.62 3iiqA1 TYR 268 H 0.14 0.26 0.25 -0.55 8.29 8.39 3iiqA1 TYR 268 HA 0.02 0.25 0.81 -0.75 4.56 4.89 3iiqA1 TYR 268 HB2 -0.11 -0.00 -0.04 -0.04 3.06 2.87 3iiqA1 TYR 268 HB3 -0.06 -0.01 -0.03 -0.04 2.98 2.83 3iiqA1 TYR 268 HD2 -0.05 0.08 -0.21 -0.04 7.15 6.92 3iiqA1 TYR 268 HE2 -0.07 -0.00 -0.09 -0.04 6.85 6.64 3iiqA1 PHE 269 H 0.22 0.73 0.26 -0.55 8.34 9.00 3iiqA1 PHE 269 HA -0.10 0.17 0.87 -0.75 4.62 4.80 3iiqA1 PHE 269 HB2 0.08 0.05 -0.09 -0.04 3.15 3.15 3iiqA1 PHE 269 HB3 -0.04 -0.12 0.10 -0.04 3.06 2.95 3iiqA1 PHE 269 HD2 -0.27 -0.03 -0.30 -0.04 7.28 6.63 3iiqA1 PHE 269 HE2 -1.32 0.06 -0.24 -0.04 7.38 5.84 3iiqA1 PHE 269 HZ -2.03 -0.01 -0.25 -0.04 7.32 4.98 3iiqA1 MET 270 H -0.84 0.23 0.15 -0.55 8.47 7.46 3iiqA1 MET 270 HA -0.12 0.30 0.59 -0.75 4.52 4.54 3iiqA1 MET 270 HB2 -0.25 -0.05 0.02 -0.04 2.15 1.83 3iiqA1 MET 270 HB3 0.00 -0.00 -0.21 -0.04 2.03 1.78 3iiqA1 MET 270 HG2 -0.27 -0.04 -0.36 -0.04 2.63 1.92 3iiqA1 MET 270 HG3 -0.81 0.07 -0.23 -0.04 2.56 1.55 3iiqA1 MET 270 HE3 -0.34 0.01 -0.23 -0.04 2.10 1.50 3iiqA1 MET 271 H -0.08 0.73 0.35 -0.55 8.47 8.93 3iiqA1 MET 271 HA -0.21 -0.01 0.69 -0.75 4.52 4.23 3iiqA1 MET 271 HB2 -0.04 0.02 0.00 -0.04 2.15 2.10 3iiqA1 MET 271 HB3 -0.09 0.15 -0.05 -0.04 2.03 1.99 3iiqA1 MET 271 HG2 -0.32 -0.06 0.04 -0.04 2.63 2.25 3iiqA1 MET 271 HG3 -0.13 -0.05 -0.43 -0.04 2.56 1.90 3iiqA1 MET 271 HE3 -0.52 0.02 -0.08 -0.04 2.10 1.48 3iiqA1 GLY 272 H -0.07 0.13 0.07 -0.55 8.43 8.01 3iiqA1 GLY 272 HA2 -0.03 0.02 0.72 -0.51 4.01 4.20 3iiqA1 GLY 272 HA3 -0.03 0.16 0.32 -0.51 4.01 3.94 3iiqA1 ASP 273 H -0.05 0.10 0.29 -0.55 8.40 8.20 3iiqA1 ASP 273 HA 0.08 0.07 0.37 -0.75 4.63 4.39 3iiqA1 ASP 273 HB2 -0.04 -0.07 0.06 -0.04 2.71 2.62 3iiqA1 ASP 273 HB3 0.05 0.12 0.13 -0.04 2.70 2.97 3iiqA1 ASN 274 H -0.06 0.37 -0.23 -0.55 8.53 8.07 3iiqA1 ASN 274 HA -0.04 0.05 0.72 -0.75 4.76 4.74 3iiqA1 ASN 274 HB2 -0.19 -0.05 -0.03 -0.04 2.88 2.57 3iiqA1 ASN 274 HB3 -0.11 -0.00 0.08 -0.04 2.79 2.71 3iiqA1 ASN 274 HD21 -0.69 -0.08 -0.05 -0.04 7.03 6.17 3iiqA1 ASN 274 HD22 -0.55 0.47 0.11 -0.04 7.74 7.73 3iiqA1 ARG 275 H 0.06 0.58 0.09 -0.55 8.46 8.63 3iiqA1 ARG 275 HA 0.03 0.09 -0.05 -0.75 4.34 3.66 3iiqA1 ARG 275 HB2 0.12 0.12 0.18 -0.04 1.90 2.28 3iiqA1 ARG 275 HB3 0.15 -0.07 -0.01 -0.04 1.80 1.83 3iiqA1 ARG 275 HG2 0.09 0.11 0.01 -0.04 1.67 1.84 3iiqA1 ARG 275 HG3 0.15 0.01 0.01 -0.04 1.67 1.81 3iiqA1 ARG 275 HD2 0.06 -0.06 -0.07 -0.04 3.22 3.12 3iiqA1 ARG 275 HD3 -0.02 -0.08 0.01 -0.04 3.22 3.08 3iiqA1 ASP 276 H 0.10 0.11 -0.11 -0.55 8.40 7.96 3iiqA1 ASP 276 HA 0.16 0.19 0.88 -0.75 4.63 5.11 3iiqA1 ASP 276 HB2 0.14 -0.06 0.02 -0.04 2.71 2.77 3iiqA1 ASP 276 HB3 0.15 0.02 0.12 -0.04 2.70 2.94 3iiqA1 ASN 277 H 0.06 0.72 -0.25 -0.55 8.53 8.52 3iiqA1 ASN 277 HA 0.07 0.14 0.70 -0.75 4.76 4.92 3iiqA1 ASN 277 HB2 0.05 0.04 -0.01 -0.04 2.88 2.92 3iiqA1 ASN 277 HB3 0.14 -0.08 0.10 -0.04 2.79 2.91 3iiqA1 ASN 277 HD21 0.27 0.00 -0.19 -0.04 7.03 7.07 3iiqA1 ASN 277 HD22 0.15 -0.02 -0.23 -0.04 7.74 7.60 3iiqA1 SER 278 H 0.06 0.26 -0.25 -0.55 8.46 7.98 3iiqA1 SER 278 HA -0.01 0.07 0.77 -0.75 4.49 4.56 3iiqA1 SER 278 HB2 -0.03 0.19 -0.05 -0.04 3.95 4.02 3iiqA1 SER 278 HB3 0.01 0.08 -0.08 -0.04 3.93 3.90 3iiqA1 ALA 279 H 0.03 0.18 0.02 -0.55 8.40 8.09 3iiqA1 ALA 279 HA 0.10 0.08 0.64 -0.75 4.34 4.40 3iiqA1 ALA 279 HB3 0.15 0.02 0.09 -0.04 1.41 1.63 3iiqA1 ASP 280 H 0.04 0.15 0.16 -0.55 8.40 8.19 3iiqA1 ASP 280 HA -0.02 0.27 0.73 -0.75 4.63 4.85 3iiqA1 ASP 280 HB2 -0.34 0.16 0.02 -0.04 2.71 2.52 3iiqA1 ASP 280 HB3 -0.03 -0.02 -0.34 -0.04 2.70 2.27 3iiqA1 SER 281 H -1.10 0.70 0.28 -0.55 8.46 7.80 3iiqA1 SER 281 HA -1.99 0.16 0.27 -0.75 4.49 2.18 3iiqA1 SER 281 HB2 -2.47 0.04 0.13 -0.04 3.95 1.61 3iiqA1 SER 281 HB3 -1.95 0.02 0.06 -0.04 3.93 2.02 3iiqA1 ARG 282 H -0.92 0.07 -0.31 -0.55 8.46 6.75 3iiqA1 ARG 282 HA -0.96 0.10 0.40 -0.75 4.34 3.13 3iiqA1 ARG 282 HB2 -0.86 -0.03 0.03 -0.04 1.90 1.00 3iiqA1 ARG 282 HB3 -1.37 0.02 -0.02 -0.04 1.80 0.38 3iiqA1 ARG 282 HG2 -0.59 0.02 -0.02 -0.04 1.67 1.04 3iiqA1 ARG 282 HG3 -0.58 -0.04 -0.01 -0.04 1.67 0.99 3iiqA1 ARG 282 HD2 -0.50 -0.01 -0.03 -0.04 3.22 2.65 3iiqA1 ARG 282 HD3 -0.70 0.01 -0.06 -0.04 3.22 2.43 3iiqA1 TYR 283 H -0.58 0.36 -0.20 -0.55 8.29 7.31 3iiqA1 TYR 283 HA 0.08 0.12 0.81 -0.75 4.56 4.82 3iiqA1 TYR 283 HB2 -0.12 0.03 0.07 -0.04 3.06 2.99 3iiqA1 TYR 283 HB3 0.12 0.05 0.01 -0.04 2.98 3.12 3iiqA1 TYR 283 HD2 0.04 0.08 0.02 -0.04 7.15 7.25 3iiqA1 TYR 283 HE2 0.15 0.04 -0.07 -0.04 6.85 6.94 3iiqA1 TRP 284 H -0.81 0.22 0.04 -0.55 7.97 6.87 3iiqA1 TRP 284 HA -0.00 0.26 1.02 -0.75 4.62 5.14 3iiqA1 TRP 284 HB2 -0.07 -0.02 0.10 -0.04 3.23 3.21 3iiqA1 TRP 284 HB3 0.08 0.01 -0.07 -0.04 3.23 3.21 3iiqA1 TRP 284 HD1 0.19 -0.04 -0.19 -0.04 7.22 7.15 3iiqA1 TRP 284 HE1 0.17 0.31 -0.30 -0.04 10.20 10.34 3iiqA1 TRP 284 HE3 -0.19 0.04 -0.54 -0.04 7.59 6.86 3iiqA1 TRP 284 HZ2 0.31 0.02 -0.06 -0.04 7.44 7.67 3iiqA1 TRP 284 HZ3 -0.19 0.06 -0.29 -0.04 7.13 6.66 3iiqA1 TRP 284 HH2 0.04 -0.04 -0.15 -0.04 7.19 7.00 3iiqA1 GLY 285 H -0.60 0.40 0.03 -0.55 8.43 7.72 3iiqA1 GLY 285 HA2 -1.09 0.05 0.26 -0.51 4.01 2.73 3iiqA1 GLY 285 HA3 -1.06 0.08 0.31 -0.51 4.01 2.82 3iiqA1 PHE 286 H -0.43 0.09 0.16 -0.55 8.34 7.60 3iiqA1 PHE 286 HA -0.13 0.17 0.49 -0.75 4.62 4.40 3iiqA1 PHE 286 HB2 -0.02 -0.00 -0.02 -0.04 3.15 3.08 3iiqA1 PHE 286 HB3 -0.01 -0.05 0.03 -0.04 3.06 2.99 3iiqA1 PHE 286 HD2 0.07 0.03 -0.15 -0.04 7.28 7.19 3iiqA1 PHE 286 HE2 0.27 -0.02 -0.16 -0.04 7.38 7.43 3iiqA1 PHE 286 HZ 0.37 -0.04 -0.16 -0.04 7.32 7.45 3iiqA1 VAL 287 H 0.15 0.52 0.34 -0.55 8.24 8.70 3iiqA1 VAL 287 HA 0.05 0.24 0.93 -0.75 4.13 4.60 3iiqA1 VAL 287 HB -0.12 -0.09 0.05 -0.04 2.12 1.91 3iiqA1 VAL 287 HG13 -0.23 0.06 -0.19 -0.04 0.97 0.57 3iiqA1 VAL 287 HG23 -0.26 -0.00 -0.14 -0.04 0.95 0.51 3iiqA1 PRO 288 HA 0.07 0.26 0.69 -0.51 4.44 4.95 3iiqA1 PRO 288 HB2 0.02 -0.11 0.06 -0.04 2.28 2.20 3iiqA1 PRO 288 HB3 0.02 0.06 0.16 -0.04 2.02 2.22 3iiqA1 PRO 288 HG2 0.00 0.06 0.08 -0.04 2.03 2.12 3iiqA1 PRO 288 HG3 0.03 0.06 0.03 -0.04 2.03 2.11 3iiqA1 PRO 288 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 3iiqA1 PRO 288 HD3 0.03 0.29 0.25 -0.04 3.65 4.17 3iiqA1 GLU 289 H 0.08 0.57 0.32 -0.55 8.60 9.03 3iiqA1 GLU 289 HA 0.06 0.07 0.41 -0.75 4.29 4.08 3iiqA1 GLU 289 HB2 0.13 0.01 0.15 -0.04 2.09 2.33 3iiqA1 GLU 289 HB3 0.03 -0.06 0.18 -0.04 1.99 2.09 3iiqA1 GLU 289 HG2 -0.05 -0.02 -0.04 -0.04 2.34 2.18 3iiqA1 GLU 289 HG3 -0.10 0.04 -0.12 -0.04 2.34 2.12 3iiqA1 ALA 290 H 0.01 0.06 -0.12 -0.55 8.40 7.81 3iiqA1 ALA 290 HA -0.01 0.12 0.49 -0.75 4.34 4.19 3iiqA1 ALA 290 HB3 0.00 -0.01 0.04 -0.04 1.41 1.41 3iiqA1 ASN 291 H 0.02 0.26 -0.50 -0.55 8.53 7.75 3iiqA1 ASN 291 HA 0.04 0.10 0.53 -0.75 4.76 4.67 3iiqA1 ASN 291 HB2 0.04 0.16 0.03 -0.04 2.88 3.06 3iiqA1 ASN 291 HB3 0.11 0.03 0.10 -0.04 2.79 2.99 3iiqA1 ASN 291 HD21 -0.05 -0.04 -0.03 -0.04 7.03 6.86 3iiqA1 ASN 291 HD22 -0.02 0.39 -0.07 -0.04 7.74 8.01 3iiqA1 LEU 292 H 0.01 0.34 -0.36 -0.55 8.37 7.81 3iiqA1 LEU 292 HA 0.16 -0.01 0.49 -0.75 4.35 4.23 3iiqA1 LEU 292 HB2 -0.03 0.10 0.07 -0.04 1.64 1.74 3iiqA1 LEU 292 HB3 0.13 -0.06 -0.06 -0.04 1.64 1.62 3iiqA1 LEU 292 HG -0.14 0.11 0.07 -0.04 1.64 1.64 3iiqA1 LEU 292 HD13 -0.82 -0.02 -0.05 -0.04 0.93 0.00 3iiqA1 LEU 292 HD23 -0.20 -0.03 -0.19 -0.04 0.89 0.43 3iiqA1 VAL 293 H 0.14 0.54 0.39 -0.55 8.24 8.75 3iiqA1 VAL 293 HA 0.06 0.18 0.73 -0.75 4.13 4.34 3iiqA1 VAL 293 HB -0.02 -0.02 -0.03 -0.04 2.12 2.01 3iiqA1 VAL 293 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.77 3iiqA1 VAL 293 HG23 0.05 0.00 -0.16 -0.04 0.95 0.81 3iiqA1 GLY 294 H -0.04 0.35 0.28 -0.55 8.43 8.47 3iiqA1 GLY 294 HA2 -1.29 0.04 0.20 -0.51 4.01 2.45 3iiqA1 GLY 294 HA3 -0.40 0.11 0.29 -0.51 4.01 3.50 3iiqA1 ARG 295 H -0.54 0.67 0.24 -0.55 8.46 8.29 3iiqA1 ARG 295 HA -0.07 0.28 0.89 -0.75 4.34 4.68 3iiqA1 ARG 295 HB2 -0.08 -0.02 0.01 -0.04 1.90 1.76 3iiqA1 ARG 295 HB3 -0.17 0.01 0.16 -0.04 1.80 1.76 3iiqA1 ARG 295 HG2 0.01 -0.01 -0.30 -0.04 1.67 1.33 3iiqA1 ARG 295 HG3 0.04 0.10 0.08 -0.04 1.67 1.84 3iiqA1 ARG 295 HD2 0.08 -0.01 0.03 -0.04 3.22 3.27 3iiqA1 ARG 295 HD3 0.14 -0.02 0.00 -0.04 3.22 3.30 3iiqA1 ALA 296 H -0.02 0.60 0.24 -0.55 8.40 8.67 3iiqA1 ALA 296 HA 0.02 0.16 0.76 -0.75 4.34 4.53 3iiqA1 ALA 296 HB3 -0.01 -0.02 -0.02 -0.04 1.41 1.32 3iiqA1 THR 297 H 0.08 0.48 0.42 -0.55 8.28 8.71 3iiqA1 THR 297 HA 0.06 0.28 0.99 -0.75 4.39 4.96 3iiqA1 THR 297 HB 0.07 -0.03 0.13 -0.04 4.32 4.45 3iiqA1 THR 297 HG23 0.05 0.04 -0.08 -0.04 1.22 1.20 3iiqA1 ALA 298 H 0.11 0.21 0.29 -0.55 8.40 8.46 3iiqA1 ALA 298 HA 0.08 0.13 0.81 -0.75 4.34 4.61 3iiqA1 ALA 298 HB3 0.11 0.02 -0.19 -0.04 1.41 1.30 3iiqA1 ILE 299 H 0.08 0.81 0.37 -0.55 8.25 8.96 3iiqA1 ILE 299 HA 0.05 0.19 0.96 -0.75 4.18 4.63 3iiqA1 ILE 299 HB 0.01 0.25 0.18 -0.04 1.89 2.30 3iiqA1 ILE 299 HG12 -0.02 -0.09 -0.09 -0.04 1.49 1.25 3iiqA1 ILE 299 HG13 0.02 -0.10 -0.27 -0.04 1.21 0.82 3iiqA1 ILE 299 HG23 -0.07 -0.03 -0.21 -0.04 0.93 0.58 3iiqA1 ILE 299 HD13 -0.01 0.03 0.00 -0.04 0.88 0.86 3iiqA1 TRP 300 H -0.22 0.51 0.31 -0.55 7.97 8.02 3iiqA1 TRP 300 HA -0.00 0.15 0.89 -0.75 4.62 4.91 3iiqA1 TRP 300 HB2 -0.01 -0.02 0.08 -0.04 3.23 3.24 3iiqA1 TRP 300 HB3 0.01 -0.01 -0.06 -0.04 3.23 3.13 3iiqA1 TRP 300 HD1 0.08 -0.07 -0.31 -0.04 7.22 6.87 3iiqA1 TRP 300 HE1 0.16 0.34 -0.18 -0.04 10.20 10.48 3iiqA1 TRP 300 HE3 -0.06 -0.02 -0.16 -0.04 7.59 7.32 3iiqA1 TRP 300 HZ2 0.26 0.01 -0.10 -0.04 7.44 7.57 3iiqA1 TRP 300 HZ3 -0.13 -0.03 -0.08 -0.04 7.13 6.86 3iiqA1 TRP 300 HH2 -0.04 -0.01 -0.08 -0.04 7.19 7.02 3iiqA1 MET 301 H -0.43 0.38 0.21 -0.55 8.47 8.08 3iiqA1 MET 301 HA -0.28 0.07 0.52 -0.75 4.52 4.08 3iiqA1 MET 301 HB2 -0.47 0.13 -0.18 -0.04 2.15 1.59 3iiqA1 MET 301 HB3 -1.24 -0.03 -0.07 -0.04 2.03 0.65 3iiqA1 MET 301 HG2 -0.62 0.01 -0.05 -0.04 2.63 1.93 3iiqA1 MET 301 HG3 -0.91 0.01 -0.15 -0.04 2.56 1.46 3iiqA1 MET 301 HE3 -1.09 -0.01 -0.05 -0.04 2.10 0.92 3iiqA1 SER 302 H -0.41 0.21 0.08 -0.55 8.46 7.79 3iiqA1 SER 302 HA -0.04 0.31 0.62 -0.75 4.49 4.63 3iiqA1 SER 302 HB2 -0.09 0.05 -0.17 -0.04 3.95 3.70 3iiqA1 SER 302 HB3 -0.11 0.07 -0.02 -0.04 3.93 3.83 3iiqA1 PHE 303 H 0.18 0.68 0.16 -0.55 8.34 8.81 3iiqA1 PHE 303 HA 0.02 0.10 1.07 -0.75 4.62 5.05 3iiqA1 PHE 303 HB2 0.13 0.02 0.06 -0.04 3.15 3.32 3iiqA1 PHE 303 HB3 0.08 0.06 -0.10 -0.04 3.06 3.05 3iiqA1 PHE 303 HD2 0.19 0.08 -0.09 -0.04 7.28 7.42 3iiqA1 PHE 303 HE2 -0.23 -0.00 -0.09 -0.04 7.38 7.02 3iiqA1 PHE 303 HZ -0.12 -0.00 -0.07 -0.04 7.32 7.09 3iiqA1 ASP 304 H 0.15 0.67 0.11 -0.55 8.40 8.78 3iiqA1 ASP 304 HA 0.07 0.09 0.52 -0.75 4.63 4.55 3iiqA1 ASP 304 HB2 0.07 0.03 -0.10 -0.04 2.71 2.67 3iiqA1 ASP 304 HB3 0.08 -0.16 0.10 -0.04 2.70 2.68 3iiqA1 LYS 305 H 0.03 0.37 0.24 -0.55 8.42 8.51 3iiqA1 LYS 305 HA -0.00 -0.05 0.86 -0.75 4.32 4.38 3iiqA1 LYS 305 HB2 0.08 -0.06 -0.28 -0.04 1.87 1.57 3iiqA1 LYS 305 HB3 0.01 0.11 -0.09 -0.04 1.79 1.78 3iiqA1 LYS 305 HG2 -0.17 0.00 -0.44 -0.04 1.46 0.81 3iiqA1 LYS 305 HG3 -0.17 0.23 0.10 -0.04 1.46 1.58 3iiqA1 LYS 305 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.58 3iiqA1 LYS 305 HD3 -0.07 -0.09 -0.10 -0.04 1.68 1.38 3iiqA1 LYS 305 HE2 -0.82 0.24 -0.10 -0.04 2.99 2.26 3iiqA1 LYS 305 HE3 -0.43 -0.07 -0.07 -0.04 2.99 2.38 3iiqA1 GLN 306 H -0.08 0.09 0.12 -0.55 8.47 8.06 3iiqA1 GLN 306 HA -0.14 0.15 0.90 -0.75 4.36 4.51 3iiqA1 GLN 306 HB2 -0.07 -0.04 0.09 -0.04 2.15 2.09 3iiqA1 GLN 306 HB3 -0.11 -0.00 -0.01 -0.04 2.02 1.86 3iiqA1 GLN 306 HG2 -0.10 0.00 0.02 -0.04 2.40 2.28 3iiqA1 GLN 306 HG3 -0.19 0.01 0.13 -0.04 2.39 2.30 3iiqA1 GLN 306 HE21 -0.91 0.74 0.27 -0.04 6.97 7.02 3iiqA1 GLN 306 HE22 -0.46 -0.11 0.21 -0.04 7.69 7.29 3iiqA1 GLU 307 H -0.16 0.10 0.17 -0.55 8.60 8.16 3iiqA1 GLU 307 HA -0.21 0.06 0.44 -0.75 4.29 3.83 3iiqA1 GLU 307 HB2 -0.11 -0.03 0.21 -0.04 2.09 2.12 3iiqA1 GLU 307 HB3 -0.14 0.02 0.25 -0.04 1.99 2.07 3iiqA1 GLU 307 HG2 -0.15 -0.00 -0.18 -0.04 2.34 1.97 3iiqA1 GLU 307 HG3 -0.14 0.25 0.15 -0.04 2.34 2.57 3iiqA1 GLY 308 H -0.36 0.17 0.15 -0.55 8.43 7.85 3iiqA1 GLY 308 HA2 -0.28 -0.02 0.42 -0.51 4.01 3.62 3iiqA1 GLY 308 HA3 -0.22 0.16 0.86 -0.51 4.01 4.30 3iiqA1 GLU 309 H -0.33 0.23 -0.23 -0.55 8.60 7.72 3iiqA1 GLU 309 HA -0.56 0.16 0.51 -0.75 4.29 3.65 3iiqA1 GLU 309 HB2 -0.08 -0.06 0.06 -0.04 2.09 1.97 3iiqA1 GLU 309 HB3 -0.13 0.01 -0.02 -0.04 1.99 1.81 3iiqA1 GLU 309 HG2 -0.15 0.01 -0.09 -0.04 2.34 2.06 3iiqA1 GLU 309 HG3 -0.06 -0.02 -0.09 -0.04 2.34 2.13 3iiqA1 TRP 310 H 0.05 0.16 0.13 -0.55 7.97 7.76 3iiqA1 TRP 310 HA -0.06 0.25 0.94 -0.75 4.62 4.99 3iiqA1 TRP 310 HB2 -0.05 -0.02 0.12 -0.04 3.23 3.24 3iiqA1 TRP 310 HB3 -0.09 0.04 -0.03 -0.04 3.23 3.10 3iiqA1 TRP 310 HD1 -0.03 -0.04 0.06 -0.04 7.22 7.17 3iiqA1 TRP 310 HE1 -0.03 -0.01 0.03 -0.04 10.20 10.16 3iiqA1 TRP 310 HE3 -0.09 0.01 -0.06 -0.04 7.59 7.41 3iiqA1 TRP 310 HZ2 -0.02 -0.02 0.00 -0.04 7.44 7.36 3iiqA1 TRP 310 HZ3 -0.01 -0.02 -0.06 -0.04 7.13 6.99 3iiqA1 TRP 310 HH2 -0.02 -0.03 -0.04 -0.04 7.19 7.06 3iiqA1 PRO 311 HA 0.03 0.00 0.25 -0.51 4.44 4.22 3iiqA1 PRO 311 HB2 0.09 0.08 -0.12 -0.04 2.28 2.30 3iiqA1 PRO 311 HB3 0.07 0.08 0.12 -0.04 2.02 2.25 3iiqA1 PRO 311 HG2 -0.26 0.02 -0.02 -0.04 2.03 1.73 3iiqA1 PRO 311 HG3 -0.10 0.03 0.00 -0.04 2.03 1.93 3iiqA1 PRO 311 HD2 0.02 0.12 0.12 -0.04 3.68 3.90 3iiqA1 PRO 311 HD3 0.09 0.10 -0.59 -0.04 3.65 3.22 3iiqA1 THR 312 H 0.06 0.29 0.23 -0.55 8.28 8.32 3iiqA1 THR 312 HA 0.05 0.05 0.20 -0.75 4.39 3.94 3iiqA1 THR 312 HB 0.06 0.01 0.09 -0.04 4.32 4.44 3iiqA1 THR 312 HG23 0.05 -0.01 -0.10 -0.04 1.22 1.11 3iiqA1 GLY 313 H 0.13 0.31 0.17 -0.55 8.43 8.49 3iiqA1 GLY 313 HA2 0.11 0.14 0.58 -0.51 4.01 4.33 3iiqA1 GLY 313 HA3 0.07 0.04 0.35 -0.51 4.01 3.96 3iiqA1 LEU 314 H 0.05 0.16 0.23 -0.55 8.37 8.27 3iiqA1 LEU 314 HA -0.04 0.23 0.79 -0.75 4.35 4.57 3iiqA1 LEU 314 HB2 -0.01 -0.03 0.12 -0.04 1.64 1.67 3iiqA1 LEU 314 HB3 -0.10 -0.01 0.13 -0.04 1.64 1.61 3iiqA1 LEU 314 HG 0.07 -0.05 0.05 -0.04 1.64 1.67 3iiqA1 LEU 314 HD13 0.01 0.01 0.04 -0.04 0.93 0.94 3iiqA1 LEU 314 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.84 3iiqA1 ARG 315 H -0.14 0.74 0.13 -0.55 8.46 8.64 3iiqA1 ARG 315 HA -0.02 0.15 0.70 -0.75 4.34 4.41 3iiqA1 ARG 315 HB2 -0.03 0.02 -0.11 -0.04 1.90 1.73 3iiqA1 ARG 315 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.79 3iiqA1 ARG 315 HG2 0.01 0.06 -0.05 -0.04 1.67 1.65 3iiqA1 ARG 315 HG3 0.02 -0.08 -0.58 -0.04 1.67 1.00 3iiqA1 ARG 315 HD2 0.03 0.01 -0.10 -0.04 3.22 3.12 3iiqA1 ARG 315 HD3 0.04 -0.01 -0.13 -0.04 3.22 3.07 3iiqA1 LEU 316 H -0.05 0.18 -0.05 -0.55 8.37 7.89 3iiqA1 LEU 316 HA -0.08 0.08 0.39 -0.75 4.35 3.98 3iiqA1 LEU 316 HB2 -0.03 0.02 0.04 -0.04 1.64 1.63 3iiqA1 LEU 316 HB3 -0.04 0.08 0.10 -0.04 1.64 1.73 3iiqA1 LEU 316 HG -0.07 -0.10 0.07 -0.04 1.64 1.50 3iiqA1 LEU 316 HD13 -0.03 0.02 0.03 -0.04 0.93 0.91 3iiqA1 LEU 316 HD23 -0.12 0.01 0.04 -0.04 0.89 0.78 3iiqA1 SER 317 H -0.02 0.03 -0.30 -0.55 8.46 7.63 3iiqA1 SER 317 HA -0.01 0.11 0.34 -0.75 4.49 4.17 3iiqA1 SER 317 HB2 0.00 0.05 0.05 -0.04 3.95 4.01 3iiqA1 SER 317 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.89 3iiqA1 ARG 318 H -0.02 0.25 -0.41 -0.55 8.46 7.73 3iiqA1 ARG 318 HA -0.00 0.12 0.54 -0.75 4.34 4.24 3iiqA1 ARG 318 HB2 -0.04 0.08 0.01 -0.04 1.90 1.91 3iiqA1 ARG 318 HB3 -0.02 -0.00 0.04 -0.04 1.80 1.78 3iiqA1 ARG 318 HG2 0.01 0.03 -0.06 -0.04 1.67 1.60 3iiqA1 ARG 318 HG3 -0.00 -0.10 -0.05 -0.04 1.67 1.48 3iiqA1 ARG 318 HD2 0.03 -0.03 -0.07 -0.04 3.22 3.11 3iiqA1 ARG 318 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.08 3iiqA1 ILE 319 H -0.02 0.29 -0.32 -0.55 8.25 7.64 3iiqA1 ILE 319 HA 0.01 0.10 0.35 -0.75 4.18 3.89 3iiqA1 ILE 319 HB -0.00 0.08 0.12 -0.04 1.89 2.06 3iiqA1 ILE 319 HG12 -0.04 -0.08 -0.50 -0.04 1.49 0.84 3iiqA1 ILE 319 HG13 -0.06 -0.09 -0.05 -0.04 1.21 0.97 3iiqA1 ILE 319 HG23 0.05 -0.01 -0.05 -0.04 0.93 0.88 3iiqA1 ILE 319 HD13 -0.04 -0.03 0.02 -0.04 0.88 0.79 3iiqA1 GLY 320 H 0.05 0.49 0.45 -0.55 8.43 8.87 3iiqA1 GLY 320 HA2 0.04 -0.07 0.43 -0.51 4.01 3.91 3iiqA1 GLY 320 HA3 0.04 0.16 0.53 -0.51 4.01 4.22 3iiqA1 GLY 321 H 0.05 0.06 0.20 -0.55 8.43 8.20 3iiqA1 GLY 321 HA2 0.07 0.18 0.70 -0.51 4.01 4.45 3iiqA1 GLY 321 HA3 0.07 -0.00 0.42 -0.51 4.01 3.99 3iiqA1 ILE 322 H 0.08 0.58 0.25 -0.55 8.25 8.62 3iiqA1 ILE 322 HA 0.05 0.15 0.66 -0.75 4.18 4.29 3iiqA1 ILE 322 HB -0.02 -0.10 -0.03 -0.04 1.89 1.70 3iiqA1 ILE 322 HG12 0.06 -0.06 -0.57 -0.04 1.49 0.87 3iiqA1 ILE 322 HG13 0.04 0.15 -0.45 -0.04 1.21 0.92 3iiqA1 ILE 322 HG23 0.01 0.02 -0.17 -0.04 0.93 0.74 3iiqA1 ILE 322 HD13 0.02 -0.03 -0.29 -0.04 0.88 0.54 3iiqA1 HIS 323 H -0.19 0.08 0.06 -0.55 8.41 7.81 3iiqA1 HIS 323 HA 0.02 0.20 0.48 -0.75 4.63 4.58 3iiqA1 HIS 323 HB2 0.03 0.02 0.08 -0.04 3.26 3.36 3iiqA1 HIS 323 HB3 0.03 0.13 -0.20 -0.04 3.20 3.12 3iiqA1 HIS 323 HD2 0.06 0.01 0.05 -0.04 6.97 7.05 3iiqA1 HIS 323 HE1 0.03 -0.03 -0.00 -0.04 7.75 7.70