============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 1 0.840 -1.269 -9.978 -3.536 -99.200 -91.000 TYR 3 0.840 -8.490 -14.760 -4.085 -99.200 -91.000 PHE 4 1.000 -4.122 -9.301 0.421 -99.200 -91.000 PHE 6 1.000 -9.073 -11.079 8.309 -99.200 -91.000 TYR 10 0.840 -17.637 -21.248 17.446 -99.200 -91.000 PHE 30 1.000 -16.500 -17.856 13.261 -99.200 -91.000 HIS 33 0.900 -6.298 -21.379 9.901 -99.200 -91.000 TRP 36 1.040 -3.756 -18.318 4.102 -99.200 -91.000 TRP6 36 1.020 -4.810 -20.370 3.482 -99.200 -91.000 HIS 62 0.900 -2.072 -6.935 25.455 -99.200 -91.000 TRP 68 1.040 -3.306 -15.339 13.480 -99.200 -91.000 TRP6 68 1.020 -2.466 -14.199 11.565 -99.200 -91.000 PHE 72 1.000 -4.897 -26.692 17.381 -99.200 -91.000 PHE 80 1.000 -0.522 -19.447 15.140 -99.200 -91.000 TRP 81 1.040 1.075 -14.679 16.186 -99.200 -91.000 TRP6 81 1.020 1.510 -13.924 18.386 -99.200 -91.000 TRP 85 1.040 7.211 -12.166 7.697 -99.200 -91.000 TRP6 85 1.020 6.310 -10.574 6.220 -99.200 -91.000 HIS 88 0.900 -0.182 -18.669 4.039 -99.200 -91.000 TYR 93 0.840 7.709 -4.809 -0.922 -99.200 -91.000 HIS 101 0.900 1.548 -2.524 5.817 -99.200 -91.000 TYR 102 0.840 0.661 -11.347 7.247 -99.200 -91.000 PHE 103 1.000 2.046 -11.177 12.203 -99.200 -91.000 TYR 110 0.840 -11.085 -10.049 14.959 -99.200 -91.000 HIS 177 0.900 -12.922 -1.126 -3.484 -99.200 -91.000 PHE 178 1.000 -15.177 -7.186 2.801 -99.200 -91.000 HIS 183 0.900 -10.748 -21.369 -7.086 -99.200 -91.000 PHE 185 1.000 -13.176 -26.045 1.763 -99.200 -91.000 HIS 191 0.900 -11.578 -30.399 4.899 -99.200 -91.000 TYR 192 0.840 -21.272 -29.177 0.761 -99.200 -91.000 TYR 200 0.840 -21.680 -19.336 15.597 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqqA1 TYR 1 HA -0.05 -0.09 0.11 -0.75 4.56 3.79 1iqqA1 TYR 1 HB2 -0.16 -0.09 -0.03 -0.04 3.06 2.74 1iqqA1 TYR 1 HB3 -0.10 0.09 0.01 -0.04 2.98 2.94 1iqqA1 TYR 1 HD2 -0.25 0.07 -0.03 -0.04 7.15 6.90 1iqqA1 TYR 1 HE2 -0.43 0.03 -0.20 -0.04 6.85 6.22 1iqqA1 ASP 2 H 0.08 0.61 0.35 -0.55 8.40 8.88 1iqqA1 ASP 2 HA -0.14 0.19 1.00 -0.75 4.63 4.93 1iqqA1 ASP 2 HB2 0.29 0.03 0.17 -0.04 2.71 3.16 1iqqA1 ASP 2 HB3 0.11 -0.05 0.07 -0.04 2.70 2.79 1iqqA1 TYR 3 H 0.07 0.48 0.33 -0.55 8.29 8.62 1iqqA1 TYR 3 HA 0.06 0.04 0.42 -0.75 4.56 4.32 1iqqA1 TYR 3 HB2 0.10 0.28 0.16 -0.04 3.06 3.56 1iqqA1 TYR 3 HB3 0.04 -0.06 -0.36 -0.04 2.98 2.57 1iqqA1 TYR 3 HD2 0.10 0.00 -0.21 -0.04 7.15 7.00 1iqqA1 TYR 3 HE2 0.10 0.06 -0.44 -0.04 6.85 6.53 1iqqA1 PHE 4 H 0.42 0.60 0.20 -0.55 8.34 9.01 1iqqA1 PHE 4 HA -0.05 0.35 1.14 -0.75 4.62 5.31 1iqqA1 PHE 4 HB2 0.10 -0.07 0.02 -0.04 3.15 3.16 1iqqA1 PHE 4 HB3 0.05 -0.02 -0.22 -0.04 3.06 2.84 1iqqA1 PHE 4 HD2 0.06 0.04 -0.30 -0.04 7.28 7.04 1iqqA1 PHE 4 HE2 0.01 0.06 -0.25 -0.04 7.38 7.16 1iqqA1 PHE 4 HZ -0.08 0.00 -0.12 -0.04 7.32 7.08 1iqqA1 GLN 5 H 0.17 0.59 0.22 -0.55 8.47 8.91 1iqqA1 GLN 5 HA 0.18 0.20 0.85 -0.75 4.36 4.83 1iqqA1 GLN 5 HB2 0.03 -0.03 0.12 -0.04 2.15 2.23 1iqqA1 GLN 5 HB3 -0.12 -0.03 -0.13 -0.04 2.02 1.70 1iqqA1 GLN 5 HG2 0.25 0.04 -0.12 -0.04 2.40 2.53 1iqqA1 GLN 5 HG3 -0.04 -0.01 -0.24 -0.04 2.39 2.07 1iqqA1 GLN 5 HE21 0.46 -0.01 -0.08 -0.04 6.97 7.30 1iqqA1 GLN 5 HE22 0.23 0.01 -0.11 -0.04 7.69 7.78 1iqqA1 PHE 6 H 0.18 0.77 0.19 -0.55 8.34 8.93 1iqqA1 PHE 6 HA -0.15 0.19 1.03 -0.75 4.62 4.93 1iqqA1 PHE 6 HB2 -0.05 -0.03 -0.01 -0.04 3.15 3.03 1iqqA1 PHE 6 HB3 -0.00 0.07 0.25 -0.04 3.06 3.33 1iqqA1 PHE 6 HD2 -0.10 0.10 0.05 -0.04 7.28 7.28 1iqqA1 PHE 6 HE2 -0.16 -0.04 -0.15 -0.04 7.38 6.99 1iqqA1 PHE 6 HZ 0.02 -0.03 -0.06 -0.04 7.32 7.21 1iqqA1 THR 7 H -0.27 0.63 0.28 -0.55 8.28 8.37 1iqqA1 THR 7 HA -0.26 0.22 0.92 -0.75 4.39 4.52 1iqqA1 THR 7 HB -0.33 -0.10 0.08 -0.04 4.32 3.93 1iqqA1 THR 7 HG23 -0.18 0.01 -0.21 -0.04 1.22 0.79 1iqqA1 GLN 8 H -0.19 0.75 0.45 -0.55 8.47 8.93 1iqqA1 GLN 8 HA -0.13 0.13 0.95 -0.75 4.36 4.55 1iqqA1 GLN 8 HB2 -0.13 0.05 0.14 -0.04 2.15 2.17 1iqqA1 GLN 8 HB3 0.15 -0.07 -0.04 -0.04 2.02 2.02 1iqqA1 GLN 8 HG2 -0.32 -0.01 -0.25 -0.04 2.40 1.78 1iqqA1 GLN 8 HG3 -0.75 0.01 -0.35 -0.04 2.39 1.26 1iqqA1 GLN 8 HE21 -0.13 0.51 -0.11 -0.04 6.97 7.20 1iqqA1 GLN 8 HE22 -0.77 -0.00 -0.13 -0.04 7.69 6.75 1iqqA1 GLN 9 H 0.10 0.76 0.34 -0.55 8.47 9.14 1iqqA1 GLN 9 HA 0.06 0.30 1.08 -0.75 4.36 5.05 1iqqA1 GLN 9 HB2 -0.00 0.03 -0.03 -0.04 2.15 2.11 1iqqA1 GLN 9 HB3 0.02 -0.03 -0.13 -0.04 2.02 1.84 1iqqA1 GLN 9 HG2 0.11 0.15 -0.08 -0.04 2.40 2.54 1iqqA1 GLN 9 HG3 0.03 -0.09 -0.12 -0.04 2.39 2.17 1iqqA1 GLN 9 HE21 0.36 -0.08 0.02 -0.04 6.97 7.23 1iqqA1 GLN 9 HE22 0.22 0.10 -0.07 -0.04 7.69 7.90 1iqqA1 TYR 10 H -0.21 0.76 0.28 -0.55 8.29 8.57 1iqqA1 TYR 10 HA -0.68 0.13 0.59 -0.75 4.56 3.85 1iqqA1 TYR 10 HB2 -1.62 0.01 -0.05 -0.04 3.06 1.35 1iqqA1 TYR 10 HB3 -0.39 0.12 0.21 -0.04 2.98 2.88 1iqqA1 TYR 10 HD2 -0.18 0.14 -0.14 -0.04 7.15 6.93 1iqqA1 TYR 10 HE2 -0.03 0.03 -0.21 -0.04 6.85 6.61 1iqqA1 GLN 11 H -0.21 0.68 0.40 -0.55 8.47 8.80 1iqqA1 GLN 11 HA -0.20 0.01 0.26 -0.75 4.36 3.68 1iqqA1 GLN 11 HB2 -0.20 0.29 0.32 -0.04 2.15 2.52 1iqqA1 GLN 11 HB3 -0.17 -0.05 0.11 -0.04 2.02 1.87 1iqqA1 GLN 11 HG2 -0.07 -0.01 0.07 -0.04 2.40 2.35 1iqqA1 GLN 11 HG3 -0.05 0.23 0.23 -0.04 2.39 2.76 1iqqA1 GLN 11 HE21 0.01 0.05 -0.01 -0.04 6.97 6.98 1iqqA1 GLN 11 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 1iqqA1 LEU 12 H -0.81 0.14 -0.09 -0.55 8.37 7.05 1iqqA1 LEU 12 HA -0.28 0.09 0.28 -0.75 4.35 3.69 1iqqA1 LEU 12 HB2 -0.51 0.01 -0.03 -0.04 1.64 1.07 1iqqA1 LEU 12 HB3 -0.90 -0.04 -0.01 -0.04 1.64 0.66 1iqqA1 LEU 12 HG -0.16 0.03 -0.13 -0.04 1.64 1.34 1iqqA1 LEU 12 HD13 -0.12 0.00 -0.07 -0.04 0.93 0.70 1iqqA1 LEU 12 HD23 -0.05 -0.00 -0.09 -0.04 0.89 0.71 1iqqA1 ALA 13 H -0.54 0.17 -0.26 -0.55 8.40 7.23 1iqqA1 ALA 13 HA -0.06 0.10 0.45 -0.75 4.34 4.07 1iqqA1 ALA 13 HB3 0.09 0.01 0.03 -0.04 1.41 1.50 1iqqA1 VAL 14 H -0.15 0.47 -0.05 -0.55 8.24 7.96 1iqqA1 VAL 14 HA 0.00 0.03 0.41 -0.75 4.13 3.82 1iqqA1 VAL 14 HB -0.18 0.10 0.07 -0.04 2.12 2.07 1iqqA1 VAL 14 HG13 -0.08 -0.02 -0.13 -0.04 0.97 0.70 1iqqA1 VAL 14 HG23 -0.04 0.06 -0.10 -0.04 0.95 0.82 1iqqA1 CYS 15 H -0.17 0.54 -0.28 -0.55 8.50 8.04 1iqqA1 CYS 15 HA -0.13 0.04 0.42 -0.75 4.58 4.15 1iqqA1 CYS 15 HB2 -0.16 0.12 0.09 -0.04 2.97 2.99 1iqqA1 CYS 15 HB3 -0.12 -0.04 0.17 -0.04 2.97 2.94 1iqqA1 ASN 16 H -0.04 0.35 -0.77 -0.55 8.53 7.52 1iqqA1 ASN 16 HA -0.00 0.08 0.70 -0.75 4.76 4.78 1iqqA1 ASN 16 HB2 -0.04 0.07 0.03 -0.04 2.88 2.90 1iqqA1 ASN 16 HB3 -0.01 0.08 0.05 -0.04 2.79 2.87 1iqqA1 ASN 16 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.92 1iqqA1 ASN 16 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 1iqqA1 SER 17 H 0.05 0.41 -0.18 -0.55 8.46 8.19 1iqqA1 SER 17 HA 0.05 0.13 0.61 -0.75 4.49 4.53 1iqqA1 SER 17 HB2 0.08 -0.10 0.07 -0.04 3.95 3.96 1iqqA1 SER 17 HB3 0.06 0.04 0.14 -0.04 3.93 4.14 1iqqA1 ASN 18 H 0.10 0.27 -0.05 -0.55 8.53 8.30 1iqqA1 ASN 18 HA 0.05 0.19 0.63 -0.75 4.76 4.88 1iqqA1 ASN 18 HB2 0.04 -0.17 0.18 -0.04 2.88 2.88 1iqqA1 ASN 18 HB3 0.07 0.20 -0.27 -0.04 2.79 2.74 1iqqA1 ASN 18 HD21 -0.06 -0.01 -0.06 -0.04 7.03 6.86 1iqqA1 ASN 18 HD22 0.03 0.04 -0.06 -0.04 7.74 7.71 1iqqA1 ARG 19 H 0.03 0.15 0.10 -0.55 8.46 8.19 1iqqA1 ARG 19 HA 0.03 0.12 0.34 -0.75 4.34 4.07 1iqqA1 ARG 19 HB2 0.01 -0.01 0.06 -0.04 1.90 1.91 1iqqA1 ARG 19 HB3 0.01 -0.00 0.14 -0.04 1.80 1.90 1iqqA1 ARG 19 HG2 0.02 -0.00 0.04 -0.04 1.67 1.69 1iqqA1 ARG 19 HG3 0.01 0.00 0.05 -0.04 1.67 1.69 1iqqA1 ARG 19 HD2 0.01 -0.01 0.01 -0.04 3.22 3.20 1iqqA1 ARG 19 HD3 0.01 -0.02 0.04 -0.04 3.22 3.21 1iqqA1 THR 20 H 0.04 0.02 -0.74 -0.55 8.28 7.06 1iqqA1 THR 20 HA 0.01 0.12 0.94 -0.75 4.39 4.71 1iqqA1 THR 20 HB -0.16 -0.02 0.02 -0.04 4.32 4.12 1iqqA1 THR 20 HG23 -0.10 0.03 -0.11 -0.04 1.22 1.01 1iqqA1 LEU 21 H 0.06 0.09 0.10 -0.55 8.37 8.08 1iqqA1 LEU 21 HA 0.08 0.16 0.53 -0.75 4.35 4.36 1iqqA1 LEU 21 HB2 0.04 0.02 0.07 -0.04 1.64 1.72 1iqqA1 LEU 21 HB3 0.05 -0.08 0.08 -0.04 1.64 1.64 1iqqA1 LEU 21 HG 0.02 0.20 -0.29 -0.04 1.64 1.52 1iqqA1 LEU 21 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1iqqA1 LEU 21 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.75 1iqqA1 CYS 22 H 0.02 0.23 0.20 -0.55 8.50 8.40 1iqqA1 CYS 22 HA -0.00 -0.01 0.85 -0.75 4.58 4.67 1iqqA1 CYS 22 HB2 -0.10 -0.01 0.23 -0.04 2.97 3.05 1iqqA1 CYS 22 HB3 -0.15 0.26 0.11 -0.04 2.97 3.15 1iqqA1 LYS 23 H 0.01 0.75 0.29 -0.55 8.42 8.92 1iqqA1 LYS 23 HA -0.01 0.05 0.39 -0.75 4.32 4.01 1iqqA1 LYS 23 HB2 -0.01 -0.04 0.18 -0.04 1.87 1.96 1iqqA1 LYS 23 HB3 -0.01 -0.07 0.09 -0.04 1.79 1.76 1iqqA1 LYS 23 HG2 0.01 -0.02 0.01 -0.04 1.46 1.41 1iqqA1 LYS 23 HG3 0.03 0.15 0.07 -0.04 1.46 1.67 1iqqA1 LYS 23 HD2 -0.01 -0.08 0.07 -0.04 1.69 1.63 1iqqA1 LYS 23 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 1iqqA1 LYS 23 HE2 0.00 0.03 0.00 -0.04 2.99 2.99 1iqqA1 LYS 23 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.89 1iqqA1 ASP 24 H -0.06 0.15 -0.19 -0.55 8.40 7.76 1iqqA1 ASP 24 HA -0.04 0.17 0.81 -0.75 4.63 4.82 1iqqA1 ASP 24 HB2 -0.08 0.09 -0.07 -0.04 2.71 2.62 1iqqA1 ASP 24 HB3 -0.05 0.06 0.00 -0.04 2.70 2.67 1iqqA1 PRO 25 HA -0.06 0.16 0.48 -0.51 4.44 4.51 1iqqA1 PRO 25 HB2 -0.04 0.06 0.01 -0.04 2.28 2.27 1iqqA1 PRO 25 HB3 -0.04 0.01 0.08 -0.04 2.02 2.04 1iqqA1 PRO 25 HG2 -0.03 -0.00 0.10 -0.04 2.03 2.05 1iqqA1 PRO 25 HG3 -0.03 0.01 0.08 -0.04 2.03 2.05 1iqqA1 PRO 25 HD2 -0.04 0.01 0.18 -0.04 3.68 3.80 1iqqA1 PRO 25 HD3 -0.03 0.16 0.20 -0.04 3.65 3.94 1iqqA1 PRO 26 HA -0.10 0.04 0.55 -0.51 4.44 4.42 1iqqA1 PRO 26 HB2 -0.19 -0.06 -0.32 -0.04 2.28 1.66 1iqqA1 PRO 26 HB3 -0.18 0.07 -0.02 -0.04 2.02 1.86 1iqqA1 PRO 26 HG2 -0.13 -0.04 -0.00 -0.04 2.03 1.82 1iqqA1 PRO 26 HG3 -0.14 0.09 0.02 -0.04 2.03 1.96 1iqqA1 PRO 26 HD2 -0.08 0.04 0.23 -0.04 3.68 3.82 1iqqA1 PRO 26 HD3 -0.11 0.28 0.22 -0.04 3.65 3.99 1iqqA1 ASP 27 H -0.08 0.11 0.18 -0.55 8.40 8.06 1iqqA1 ASP 27 HA -0.04 0.21 0.73 -0.75 4.63 4.77 1iqqA1 ASP 27 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.70 1iqqA1 ASP 27 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.64 1iqqA1 LYS 28 H -0.00 0.20 0.09 -0.55 8.42 8.15 1iqqA1 LYS 28 HA -0.10 0.04 0.65 -0.75 4.32 4.15 1iqqA1 LYS 28 HB2 0.04 0.01 0.23 -0.04 1.87 2.11 1iqqA1 LYS 28 HB3 0.13 0.01 0.22 -0.04 1.79 2.12 1iqqA1 LYS 28 HG2 -0.05 -0.02 -0.03 -0.04 1.46 1.32 1iqqA1 LYS 28 HG3 -0.04 0.01 -0.01 -0.04 1.46 1.38 1iqqA1 LYS 28 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.69 1iqqA1 LYS 28 HD3 0.00 0.12 0.07 -0.04 1.68 1.84 1iqqA1 LYS 28 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1iqqA1 LYS 28 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.90 1iqqA1 LEU 29 H 0.01 0.46 -0.20 -0.55 8.37 8.09 1iqqA1 LEU 29 HA 0.26 0.19 0.95 -0.75 4.35 4.99 1iqqA1 LEU 29 HB2 0.08 -0.03 -0.12 -0.04 1.64 1.53 1iqqA1 LEU 29 HB3 0.17 0.13 -0.11 -0.04 1.64 1.78 1iqqA1 LEU 29 HG 0.09 -0.13 -0.52 -0.04 1.64 1.05 1iqqA1 LEU 29 HD13 0.08 0.01 -0.06 -0.04 0.93 0.92 1iqqA1 LEU 29 HD23 0.13 0.03 0.02 -0.04 0.89 1.04 1iqqA1 PHE 30 H 0.41 0.09 0.16 -0.55 8.34 8.45 1iqqA1 PHE 30 HA 0.15 0.36 0.75 -0.75 4.62 5.12 1iqqA1 PHE 30 HB2 0.05 -0.23 0.16 -0.04 3.15 3.10 1iqqA1 PHE 30 HB3 0.03 0.04 -0.05 -0.04 3.06 3.05 1iqqA1 PHE 30 HD2 -0.00 -0.02 -0.32 -0.04 7.28 6.89 1iqqA1 PHE 30 HE2 -0.39 0.02 -0.24 -0.04 7.38 6.73 1iqqA1 PHE 30 HZ -0.26 0.02 -0.28 -0.04 7.32 6.75 1iqqA1 THR 31 H 0.11 0.54 0.34 -0.55 8.28 8.72 1iqqA1 THR 31 HA 0.06 0.15 0.83 -0.75 4.39 4.68 1iqqA1 THR 31 HB 0.01 0.19 0.09 -0.04 4.32 4.58 1iqqA1 THR 31 HG23 0.06 -0.02 -0.10 -0.04 1.22 1.12 1iqqA1 VAL 32 H -0.22 0.74 0.40 -0.55 8.24 8.61 1iqqA1 VAL 32 HA -0.35 0.06 0.62 -0.75 4.13 3.70 1iqqA1 VAL 32 HB -0.76 0.01 0.16 -0.04 2.12 1.49 1iqqA1 VAL 32 HG13 -1.56 0.00 -0.16 -0.04 0.97 -0.78 1iqqA1 VAL 32 HG23 -0.30 0.01 0.00 -0.04 0.95 0.61 1iqqA1 HIS 33 H -0.22 0.69 0.51 -0.55 8.41 8.84 1iqqA1 HIS 33 HA 0.22 0.17 0.87 -0.75 4.63 5.13 1iqqA1 HIS 33 HB2 0.04 -0.04 -0.07 -0.04 3.26 3.16 1iqqA1 HIS 33 HB3 -0.11 0.02 -0.15 -0.04 3.20 2.92 1iqqA1 HIS 33 HD2 -0.11 -0.00 -0.25 -0.04 6.97 6.57 1iqqA1 HIS 33 HE1 0.30 -0.03 -0.04 -0.04 7.75 7.94 1iqqA1 GLY 34 H -0.31 0.49 0.36 -0.55 8.43 8.43 1iqqA1 GLY 34 HA2 0.24 0.04 0.29 -0.51 4.01 4.07 1iqqA1 GLY 34 HA3 -0.04 0.08 0.40 -0.51 4.01 3.94 1iqqA1 LEU 35 H 0.46 0.23 0.04 -0.55 8.37 8.55 1iqqA1 LEU 35 HA 0.15 0.27 0.86 -0.75 4.35 4.88 1iqqA1 LEU 35 HB2 -0.04 -0.08 -0.03 -0.04 1.64 1.46 1iqqA1 LEU 35 HB3 0.29 -0.04 0.14 -0.04 1.64 2.00 1iqqA1 LEU 35 HG -0.39 -0.03 -0.04 -0.04 1.64 1.14 1iqqA1 LEU 35 HD13 -0.26 -0.00 -0.10 -0.04 0.93 0.52 1iqqA1 LEU 35 HD23 -0.10 0.02 -0.17 -0.04 0.89 0.60 1iqqA1 TRP 36 H 0.23 0.70 0.19 -0.55 7.97 8.53 1iqqA1 TRP 36 HA 0.06 0.27 1.17 -0.75 4.62 5.37 1iqqA1 TRP 36 HB2 -0.02 -0.09 0.11 -0.04 3.23 3.18 1iqqA1 TRP 36 HB3 -0.02 0.21 -0.07 -0.04 3.23 3.31 1iqqA1 TRP 36 HD1 -0.33 -0.03 -0.49 -0.04 7.22 6.33 1iqqA1 TRP 36 HE1 -0.27 0.02 -0.04 -0.04 10.20 9.87 1iqqA1 TRP 36 HE3 0.03 0.02 -0.06 -0.04 7.59 7.53 1iqqA1 TRP 36 HZ2 0.20 -0.01 -0.08 -0.04 7.44 7.52 1iqqA1 TRP 36 HZ3 0.11 0.01 -0.06 -0.04 7.13 7.14 1iqqA1 TRP 36 HH2 0.16 -0.02 -0.07 -0.04 7.19 7.23 1iqqA1 PRO 37 HA -0.60 0.11 0.56 -0.51 4.44 4.00 1iqqA1 PRO 37 HB2 -0.18 0.02 0.04 -0.04 2.28 2.12 1iqqA1 PRO 37 HB3 -0.92 0.14 -0.06 -0.04 2.02 1.13 1iqqA1 PRO 37 HG2 -0.16 0.05 -0.12 -0.04 2.03 1.75 1iqqA1 PRO 37 HG3 -0.12 -0.03 -0.11 -0.04 2.03 1.72 1iqqA1 PRO 37 HD2 0.12 0.10 0.25 -0.04 3.68 4.11 1iqqA1 PRO 37 HD3 0.27 0.18 -0.00 -0.04 3.65 4.06 1iqqA1 SER 38 H -0.20 0.69 0.43 -0.55 8.46 8.82 1iqqA1 SER 38 HA -0.02 0.19 0.98 -0.75 4.49 4.89 1iqqA1 SER 38 HB2 -1.30 -0.04 -0.19 -0.04 3.95 2.38 1iqqA1 SER 38 HB3 -0.19 0.03 -0.06 -0.04 3.93 3.67 1iqqA1 ASN 39 H 0.09 0.24 0.08 -0.55 8.53 8.40 1iqqA1 ASN 39 HA 0.16 0.01 0.98 -0.75 4.76 5.15 1iqqA1 ASN 39 HB2 0.10 0.19 -0.22 -0.04 2.88 2.90 1iqqA1 ASN 39 HB3 0.10 -0.01 -0.08 -0.04 2.79 2.77 1iqqA1 ASN 39 HD21 0.03 -0.05 -0.05 -0.04 7.03 6.92 1iqqA1 ASN 39 HD22 0.04 0.46 -0.00 -0.04 7.74 8.19 1iqqA1 MET 40 H 0.20 0.11 0.11 -0.55 8.47 8.35 1iqqA1 MET 40 HA 0.25 0.12 0.45 -0.75 4.52 4.58 1iqqA1 MET 40 HB2 0.08 -0.03 0.09 -0.04 2.15 2.25 1iqqA1 MET 40 HB3 0.03 -0.01 0.02 -0.04 2.03 2.03 1iqqA1 MET 40 HG2 0.16 -0.03 -0.01 -0.04 2.63 2.71 1iqqA1 MET 40 HG3 0.00 -0.00 0.01 -0.04 2.56 2.53 1iqqA1 MET 40 HE3 -0.15 -0.01 -0.01 -0.04 2.10 1.89 1iqqA1 VAL 41 H 0.12 0.10 -0.12 -0.55 8.24 7.79 1iqqA1 VAL 41 HA 0.13 0.14 0.90 -0.75 4.13 4.54 1iqqA1 VAL 41 HB 0.06 -0.01 0.07 -0.04 2.12 2.20 1iqqA1 VAL 41 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.90 1iqqA1 VAL 41 HG23 0.07 -0.01 -0.16 -0.04 0.95 0.81 1iqqA1 GLY 42 H 0.02 0.07 0.06 -0.55 8.43 8.03 1iqqA1 GLY 42 HA2 0.01 -0.04 0.30 -0.51 4.01 3.77 1iqqA1 GLY 42 HA3 0.03 0.10 0.34 -0.51 4.01 3.97 1iqqA1 PRO 43 HA 0.03 -0.01 0.41 -0.51 4.44 4.36 1iqqA1 PRO 43 HB2 -0.01 0.17 -0.11 -0.04 2.28 2.29 1iqqA1 PRO 43 HB3 -0.00 -0.02 0.08 -0.04 2.02 2.03 1iqqA1 PRO 43 HG2 -0.00 0.03 0.05 -0.04 2.03 2.07 1iqqA1 PRO 43 HG3 0.00 -0.02 0.08 -0.04 2.03 2.05 1iqqA1 PRO 43 HD2 0.01 0.14 0.15 -0.04 3.68 3.94 1iqqA1 PRO 43 HD3 0.01 0.02 0.20 -0.04 3.65 3.84 1iqqA1 ASP 44 H 0.02 0.02 0.16 -0.55 8.40 8.06 1iqqA1 ASP 44 HA 0.04 -0.01 0.47 -0.75 4.63 4.37 1iqqA1 ASP 44 HB2 -0.05 -0.04 0.09 -0.04 2.71 2.67 1iqqA1 ASP 44 HB3 0.01 0.35 0.26 -0.04 2.70 3.28 1iqqA1 PRO 45 HA -0.05 0.03 0.49 -0.51 4.44 4.40 1iqqA1 PRO 45 HB2 -0.05 -0.00 0.04 -0.04 2.28 2.22 1iqqA1 PRO 45 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1iqqA1 PRO 45 HG2 -0.04 0.08 0.03 -0.04 2.03 2.05 1iqqA1 PRO 45 HG3 0.04 0.10 -0.01 -0.04 2.03 2.12 1iqqA1 PRO 45 HD2 0.01 0.21 0.13 -0.04 3.68 3.99 1iqqA1 PRO 45 HD3 0.03 0.06 0.04 -0.04 3.65 3.74 1iqqA1 SER 46 H -0.11 0.24 0.15 -0.55 8.46 8.19 1iqqA1 SER 46 HA -0.26 0.33 0.70 -0.75 4.49 4.50 1iqqA1 SER 46 HB2 -0.20 0.10 -0.18 -0.04 3.95 3.64 1iqqA1 SER 46 HB3 -0.14 -0.06 0.03 -0.04 3.93 3.71 1iqqA1 LYS 47 H -0.29 0.48 0.31 -0.55 8.42 8.36 1iqqA1 LYS 47 HA -0.25 0.32 0.45 -0.75 4.32 4.09 1iqqA1 LYS 47 HB2 -0.14 0.10 -0.09 -0.04 1.87 1.70 1iqqA1 LYS 47 HB3 -0.14 -0.06 0.13 -0.04 1.79 1.68 1iqqA1 LYS 47 HG2 -0.23 0.02 0.07 -0.04 1.46 1.28 1iqqA1 LYS 47 HG3 -0.16 -0.02 -0.10 -0.04 1.46 1.13 1iqqA1 LYS 47 HD2 -0.11 -0.02 -0.02 -0.04 1.69 1.50 1iqqA1 LYS 47 HD3 -0.14 -0.00 -0.10 -0.04 1.68 1.39 1iqqA1 LYS 47 HE2 -0.14 -0.01 -0.02 -0.04 2.99 2.78 1iqqA1 LYS 47 HE3 -0.11 0.01 -0.03 -0.04 2.99 2.82 1iqqA1 CYS 48 H -0.24 0.05 -0.20 -0.55 8.50 7.57 1iqqA1 CYS 48 HA -0.11 0.13 0.49 -0.75 4.58 4.33 1iqqA1 CYS 48 HB2 -0.19 0.02 -0.45 -0.04 2.97 2.31 1iqqA1 CYS 48 HB3 -0.10 0.08 -0.04 -0.04 2.97 2.88 1iqqA1 PRO 49 HA -0.08 -0.05 0.40 -0.51 4.44 4.19 1iqqA1 PRO 49 HB2 -0.07 0.04 0.06 -0.04 2.28 2.26 1iqqA1 PRO 49 HB3 -0.06 -0.03 0.09 -0.04 2.02 1.99 1iqqA1 PRO 49 HG2 -0.05 -0.00 0.10 -0.04 2.03 2.04 1iqqA1 PRO 49 HG3 -0.06 0.03 0.12 -0.04 2.03 2.08 1iqqA1 PRO 49 HD2 -0.07 0.10 0.18 -0.04 3.68 3.85 1iqqA1 PRO 49 HD3 -0.07 0.14 0.26 -0.04 3.65 3.94 1iqqA1 ILE 50 H -0.06 0.00 0.20 -0.55 8.25 7.84 1iqqA1 ILE 50 HA -0.06 0.17 0.42 -0.75 4.18 3.95 1iqqA1 ILE 50 HB 0.16 -0.07 0.23 -0.04 1.89 2.16 1iqqA1 ILE 50 HG12 0.00 0.00 0.10 -0.04 1.49 1.55 1iqqA1 ILE 50 HG13 0.01 0.00 -0.15 -0.04 1.21 1.04 1iqqA1 ILE 50 HG23 -0.05 0.01 0.10 -0.04 0.93 0.95 1iqqA1 ILE 50 HD13 0.08 0.01 -0.05 -0.04 0.88 0.88 1iqqA1 LYS 51 H 0.05 0.08 0.23 -0.55 8.42 8.23 1iqqA1 LYS 51 HA -0.09 0.21 0.87 -0.75 4.32 4.56 1iqqA1 LYS 51 HB2 -0.22 0.03 0.11 -0.04 1.87 1.75 1iqqA1 LYS 51 HB3 -0.23 -0.05 0.15 -0.04 1.79 1.62 1iqqA1 LYS 51 HG2 -1.45 -0.01 0.02 -0.04 1.46 -0.02 1iqqA1 LYS 51 HG3 -0.40 -0.00 0.02 -0.04 1.46 1.04 1iqqA1 LYS 51 HD2 -0.21 0.20 -0.51 -0.04 1.69 1.12 1iqqA1 LYS 51 HD3 -0.21 -0.18 -0.08 -0.04 1.68 1.17 1iqqA1 LYS 51 HE2 -0.16 0.23 -0.00 -0.04 2.99 3.02 1iqqA1 LYS 51 HE3 -0.49 -0.07 -0.01 -0.04 2.99 2.38 1iqqA1 ASN 52 H 0.11 0.24 0.20 -0.55 8.53 8.54 1iqqA1 ASN 52 HA 0.04 0.12 0.53 -0.75 4.76 4.71 1iqqA1 ASN 52 HB2 0.05 -0.06 0.04 -0.04 2.88 2.86 1iqqA1 ASN 52 HB3 0.06 0.22 0.02 -0.04 2.79 3.05 1iqqA1 ASN 52 HD21 0.24 0.49 0.08 -0.04 7.03 7.80 1iqqA1 ASN 52 HD22 0.14 0.04 -0.09 -0.04 7.74 7.79 1iqqA1 ILE 53 H 0.04 0.32 0.15 -0.55 8.25 8.20 1iqqA1 ILE 53 HA 0.08 0.13 0.82 -0.75 4.18 4.45 1iqqA1 ILE 53 HB 0.03 0.00 0.14 -0.04 1.89 2.02 1iqqA1 ILE 53 HG12 0.09 0.09 -0.05 -0.04 1.49 1.59 1iqqA1 ILE 53 HG13 0.06 -0.08 -0.39 -0.04 1.21 0.76 1iqqA1 ILE 53 HG23 0.05 0.01 -0.04 -0.04 0.93 0.90 1iqqA1 ILE 53 HD13 0.04 0.01 -0.04 -0.04 0.88 0.85 1iqqA1 ARG 54 H -0.04 0.23 0.16 -0.55 8.46 8.26 1iqqA1 ARG 54 HA -0.02 0.23 0.91 -0.75 4.34 4.71 1iqqA1 ARG 54 HB2 -0.15 -0.14 -0.04 -0.04 1.90 1.53 1iqqA1 ARG 54 HB3 -0.06 0.08 -0.00 -0.04 1.80 1.77 1iqqA1 ARG 54 HG2 -0.04 -0.08 -0.50 -0.04 1.67 1.02 1iqqA1 ARG 54 HG3 -0.07 -0.10 -0.10 -0.04 1.67 1.36 1iqqA1 ARG 54 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.15 1iqqA1 ARG 54 HD3 -0.01 0.16 0.11 -0.04 3.22 3.43 1iqqA1 LYS 55 H -0.02 0.20 0.16 -0.55 8.42 8.21 1iqqA1 LYS 55 HA -0.00 0.15 0.77 -0.75 4.32 4.48 1iqqA1 LYS 55 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.89 1iqqA1 LYS 55 HB3 0.00 0.08 0.01 -0.04 1.79 1.84 1iqqA1 LYS 55 HG2 0.01 0.05 -0.07 -0.04 1.46 1.41 1iqqA1 LYS 55 HG3 0.00 -0.05 -0.09 -0.04 1.46 1.28 1iqqA1 LYS 55 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 1iqqA1 LYS 55 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 1iqqA1 LYS 55 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 1iqqA1 LYS 55 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1iqqA1 ARG 56 H -0.00 0.17 0.13 -0.55 8.46 8.20 1iqqA1 ARG 56 HA -0.04 0.09 0.80 -0.75 4.34 4.44 1iqqA1 ARG 56 HB2 -0.03 0.02 0.05 -0.04 1.90 1.90 1iqqA1 ARG 56 HB3 -0.10 0.02 0.00 -0.04 1.80 1.68 1iqqA1 ARG 56 HG2 -0.03 -0.03 -0.09 -0.04 1.67 1.48 1iqqA1 ARG 56 HG3 -0.01 0.01 -0.03 -0.04 1.67 1.60 1iqqA1 ARG 56 HD2 -0.43 -0.00 -0.07 -0.04 3.22 2.67 1iqqA1 ARG 56 HD3 -0.26 0.05 -0.08 -0.04 3.22 2.89 1iqqA1 GLU 57 H -0.04 0.09 0.18 -0.55 8.60 8.28 1iqqA1 GLU 57 HA -0.01 0.22 0.62 -0.75 4.29 4.36 1iqqA1 GLU 57 HB2 -0.02 -0.07 0.13 -0.04 2.09 2.08 1iqqA1 GLU 57 HB3 -0.02 -0.09 0.14 -0.04 1.99 1.98 1iqqA1 GLU 57 HG2 -0.02 0.05 0.03 -0.04 2.34 2.37 1iqqA1 GLU 57 HG3 -0.01 0.05 0.05 -0.04 2.34 2.39 1iqqA1 LYS 58 H -0.00 0.22 0.17 -0.55 8.42 8.26 1iqqA1 LYS 58 HA 0.02 0.13 0.36 -0.75 4.32 4.07 1iqqA1 LYS 58 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.91 1iqqA1 LYS 58 HB3 0.02 0.06 -0.00 -0.04 1.79 1.83 1iqqA1 LYS 58 HG2 0.01 -0.03 0.10 -0.04 1.46 1.50 1iqqA1 LYS 58 HG3 0.01 0.06 0.05 -0.04 1.46 1.53 1iqqA1 LYS 58 HD2 0.03 0.03 0.01 -0.04 1.69 1.73 1iqqA1 LYS 58 HD3 0.04 -0.02 0.01 -0.04 1.68 1.66 1iqqA1 LYS 58 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1iqqA1 LYS 58 HE3 0.03 0.03 0.00 -0.04 2.99 3.01 1iqqA1 LEU 59 H -0.01 0.09 -0.11 -0.55 8.37 7.80 1iqqA1 LEU 59 HA -0.00 0.13 0.42 -0.75 4.35 4.14 1iqqA1 LEU 59 HB2 -0.03 0.05 0.09 -0.04 1.64 1.70 1iqqA1 LEU 59 HB3 -0.02 -0.05 0.05 -0.04 1.64 1.59 1iqqA1 LEU 59 HG 0.00 0.00 -0.23 -0.04 1.64 1.37 1iqqA1 LEU 59 HD13 -0.03 0.01 0.03 -0.04 0.93 0.91 1iqqA1 LEU 59 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 1iqqA1 LEU 60 H -0.04 0.06 -0.34 -0.55 8.37 7.51 1iqqA1 LEU 60 HA -0.07 0.09 0.37 -0.75 4.35 3.99 1iqqA1 LEU 60 HB2 -0.06 -0.02 0.09 -0.04 1.64 1.60 1iqqA1 LEU 60 HB3 -0.11 0.09 0.11 -0.04 1.64 1.70 1iqqA1 LEU 60 HG -0.33 0.03 -0.28 -0.04 1.64 1.02 1iqqA1 LEU 60 HD13 -0.06 0.00 -0.05 -0.04 0.93 0.78 1iqqA1 LEU 60 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.83 1iqqA1 GLU 61 H -0.09 0.43 -0.13 -0.55 8.60 8.26 1iqqA1 GLU 61 HA -0.56 0.03 0.46 -0.75 4.29 3.47 1iqqA1 GLU 61 HB2 0.03 0.06 0.10 -0.04 2.09 2.24 1iqqA1 GLU 61 HB3 0.17 -0.01 -0.01 -0.04 1.99 2.10 1iqqA1 GLU 61 HG2 -0.16 -0.00 -0.03 -0.04 2.34 2.11 1iqqA1 GLU 61 HG3 -0.15 -0.03 -0.05 -0.04 2.34 2.06 1iqqA1 HIS 62 H 0.09 0.50 -0.26 -0.55 8.41 8.19 1iqqA1 HIS 62 HA 0.04 0.03 0.43 -0.75 4.63 4.37 1iqqA1 HIS 62 HB2 0.01 -0.00 0.09 -0.04 3.26 3.32 1iqqA1 HIS 62 HB3 -0.02 0.16 0.16 -0.04 3.20 3.47 1iqqA1 HIS 62 HD2 0.03 -0.02 0.00 -0.04 6.97 6.94 1iqqA1 HIS 62 HE1 0.02 0.01 -0.04 -0.04 7.75 7.70 1iqqA1 GLN 63 H 0.02 0.40 -0.18 -0.55 8.47 8.16 1iqqA1 GLN 63 HA -0.02 0.07 0.53 -0.75 4.36 4.19 1iqqA1 GLN 63 HB2 -0.05 0.11 0.18 -0.04 2.15 2.34 1iqqA1 GLN 63 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.97 1iqqA1 GLN 63 HG2 0.06 -0.01 0.03 -0.04 2.40 2.45 1iqqA1 GLN 63 HG3 0.08 0.09 0.07 -0.04 2.39 2.59 1iqqA1 GLN 63 HE21 -0.01 -0.07 -0.09 -0.04 6.97 6.77 1iqqA1 GLN 63 HE22 -0.00 0.17 -0.25 -0.04 7.69 7.57 1iqqA1 LEU 64 H -0.26 0.52 -0.09 -0.55 8.37 7.99 1iqqA1 LEU 64 HA -0.07 -0.01 0.41 -0.75 4.35 3.92 1iqqA1 LEU 64 HB2 -1.35 0.07 0.08 -0.04 1.64 0.39 1iqqA1 LEU 64 HB3 -1.14 0.05 0.00 -0.04 1.64 0.50 1iqqA1 LEU 64 HG -0.50 0.18 0.04 -0.04 1.64 1.32 1iqqA1 LEU 64 HD13 -1.71 -0.03 -0.07 -0.04 0.93 -0.93 1iqqA1 LEU 64 HD23 -0.09 -0.00 -0.03 -0.04 0.89 0.72 1iqqA1 GLU 65 H 0.01 0.46 -0.33 -0.55 8.60 8.20 1iqqA1 GLU 65 HA 0.37 -0.03 0.37 -0.75 4.29 4.25 1iqqA1 GLU 65 HB2 -0.05 0.19 0.11 -0.04 2.09 2.30 1iqqA1 GLU 65 HB3 0.04 -0.04 -0.02 -0.04 1.99 1.92 1iqqA1 GLU 65 HG2 0.22 -0.07 0.04 -0.04 2.34 2.49 1iqqA1 GLU 65 HG3 0.35 0.19 0.04 -0.04 2.34 2.87 1iqqA1 ILE 66 H -0.02 0.28 -0.47 -0.55 8.25 7.49 1iqqA1 ILE 66 HA 0.02 0.12 0.73 -0.75 4.18 4.29 1iqqA1 ILE 66 HB -0.03 0.11 0.17 -0.04 1.89 2.10 1iqqA1 ILE 66 HG12 -0.05 -0.02 -0.01 -0.04 1.49 1.37 1iqqA1 ILE 66 HG13 -0.15 -0.00 -0.06 -0.04 1.21 0.96 1iqqA1 ILE 66 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 1iqqA1 ILE 66 HD13 -0.10 -0.02 0.00 -0.04 0.88 0.73 1iqqA1 ILE 67 H 0.02 0.32 0.10 -0.55 8.25 8.14 1iqqA1 ILE 67 HA -0.25 0.11 0.50 -0.75 4.18 3.79 1iqqA1 ILE 67 HB -0.05 0.01 0.04 -0.04 1.89 1.85 1iqqA1 ILE 67 HG12 -0.23 0.01 -0.02 -0.04 1.49 1.20 1iqqA1 ILE 67 HG13 -0.04 -0.02 -0.07 -0.04 1.21 1.04 1iqqA1 ILE 67 HG23 -0.51 -0.02 -0.08 -0.04 0.93 0.27 1iqqA1 ILE 67 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 1iqqA1 TRP 68 H 0.27 0.50 -0.02 -0.55 7.97 8.17 1iqqA1 TRP 68 HA 0.16 0.19 0.92 -0.75 4.62 5.14 1iqqA1 TRP 68 HB2 0.07 -0.09 -0.16 -0.04 3.23 3.00 1iqqA1 TRP 68 HB3 0.22 -0.07 0.14 -0.04 3.23 3.48 1iqqA1 TRP 68 HD1 0.55 0.18 -0.19 -0.04 7.22 7.72 1iqqA1 TRP 68 HE1 0.21 0.09 -0.19 -0.04 10.20 10.27 1iqqA1 TRP 68 HE3 0.14 -0.04 -0.06 -0.04 7.59 7.58 1iqqA1 TRP 68 HZ2 0.17 0.11 -0.15 -0.04 7.44 7.53 1iqqA1 TRP 68 HZ3 -0.21 -0.01 -0.09 -0.04 7.13 6.78 1iqqA1 TRP 68 HH2 0.19 -0.01 -0.05 -0.04 7.19 7.27 1iqqA1 PRO 69 HA 0.27 -0.01 0.46 -0.51 4.44 4.65 1iqqA1 PRO 69 HB2 0.01 -0.04 -0.27 -0.04 2.28 1.93 1iqqA1 PRO 69 HB3 0.09 0.27 0.07 -0.04 2.02 2.41 1iqqA1 PRO 69 HG2 0.10 -0.06 -0.08 -0.04 2.03 1.95 1iqqA1 PRO 69 HG3 0.06 0.06 -0.06 -0.04 2.03 2.04 1iqqA1 PRO 69 HD2 0.18 0.09 -0.34 -0.04 3.68 3.57 1iqqA1 PRO 69 HD3 0.16 0.15 -0.58 -0.04 3.65 3.34 1iqqA1 ASN 70 H -0.36 0.10 0.08 -0.55 8.53 7.81 1iqqA1 ASN 70 HA -0.96 0.16 0.61 -0.75 4.76 3.81 1iqqA1 ASN 70 HB2 -1.51 0.06 0.03 -0.04 2.88 1.42 1iqqA1 ASN 70 HB3 -0.53 -0.04 0.04 -0.04 2.79 2.22 1iqqA1 ASN 70 HD21 -0.15 0.01 -0.03 -0.04 7.03 6.82 1iqqA1 ASN 70 HD22 -0.37 0.02 -0.17 -0.04 7.74 7.18 1iqqA1 VAL 71 H -0.13 0.32 -0.04 -0.55 8.24 7.84 1iqqA1 VAL 71 HA -0.16 0.10 0.27 -0.75 4.13 3.58 1iqqA1 VAL 71 HB -0.30 0.04 0.01 -0.04 2.12 1.83 1iqqA1 VAL 71 HG13 -0.06 0.05 -0.04 -0.04 0.97 0.87 1iqqA1 VAL 71 HG23 -0.56 0.01 -0.10 -0.04 0.95 0.26 1iqqA1 PHE 72 H -0.02 0.02 -0.36 -0.55 8.34 7.42 1iqqA1 PHE 72 HA -0.05 0.14 0.61 -0.75 4.62 4.57 1iqqA1 PHE 72 HB2 -0.09 -0.07 0.00 -0.04 3.15 2.96 1iqqA1 PHE 72 HB3 -0.05 0.10 0.02 -0.04 3.06 3.09 1iqqA1 PHE 72 HD2 -0.03 0.06 -0.21 -0.04 7.28 7.06 1iqqA1 PHE 72 HE2 0.06 0.10 -0.09 -0.04 7.38 7.41 1iqqA1 PHE 72 HZ 0.04 0.05 -0.08 -0.04 7.32 7.30 1iqqA1 ASP 73 H -0.07 0.19 -0.38 -0.55 8.40 7.60 1iqqA1 ASP 73 HA -0.04 0.07 0.57 -0.75 4.63 4.47 1iqqA1 ASP 73 HB2 0.01 0.23 -0.26 -0.04 2.71 2.65 1iqqA1 ASP 73 HB3 -0.04 -0.04 0.02 -0.04 2.70 2.59 1iqqA1 ARG 74 H -0.08 0.25 0.08 -0.55 8.46 8.15 1iqqA1 ARG 74 HA -0.19 0.10 0.49 -0.75 4.34 3.98 1iqqA1 ARG 74 HB2 -0.07 0.02 0.14 -0.04 1.90 1.94 1iqqA1 ARG 74 HB3 -0.07 0.13 0.12 -0.04 1.80 1.93 1iqqA1 ARG 74 HG2 -0.05 -0.02 0.04 -0.04 1.67 1.60 1iqqA1 ARG 74 HG3 -0.05 -0.01 -0.21 -0.04 1.67 1.35 1iqqA1 ARG 74 HD2 -0.03 0.07 0.00 -0.04 3.22 3.22 1iqqA1 ARG 74 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.13 1iqqA1 THR 75 H -0.08 0.11 -0.30 -0.55 8.28 7.46 1iqqA1 THR 75 HA -0.07 0.13 0.56 -0.75 4.39 4.25 1iqqA1 THR 75 HB -0.04 0.02 0.10 -0.04 4.32 4.36 1iqqA1 THR 75 HG23 -0.03 0.01 0.02 -0.04 1.22 1.17 1iqqA1 LYS 76 H -0.15 0.54 -0.35 -0.55 8.42 7.91 1iqqA1 LYS 76 HA -0.11 0.13 0.75 -0.75 4.32 4.34 1iqqA1 LYS 76 HB2 -0.15 0.15 0.06 -0.04 1.87 1.89 1iqqA1 LYS 76 HB3 -0.08 -0.06 0.15 -0.04 1.79 1.76 1iqqA1 LYS 76 HG2 -0.05 0.02 -0.06 -0.04 1.46 1.32 1iqqA1 LYS 76 HG3 -0.06 -0.05 -0.07 -0.04 1.46 1.23 1iqqA1 LYS 76 HD2 -0.05 0.01 -0.02 -0.04 1.69 1.59 1iqqA1 LYS 76 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1iqqA1 LYS 76 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1iqqA1 LYS 76 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.92 1iqqA1 ASN 77 H -0.32 0.43 -0.31 -0.55 8.53 7.79 1iqqA1 ASN 77 HA -0.79 0.05 0.41 -0.75 4.76 3.68 1iqqA1 ASN 77 HB2 -0.55 0.06 0.14 -0.04 2.88 2.50 1iqqA1 ASN 77 HB3 -2.28 -0.01 -0.04 -0.04 2.79 0.42 1iqqA1 ASN 77 HD21 -0.02 0.03 0.11 -0.04 7.03 7.10 1iqqA1 ASN 77 HD22 -0.03 -0.01 0.06 -0.04 7.74 7.72 1iqqA1 ASN 78 H -0.26 0.19 -0.18 -0.55 8.53 7.74 1iqqA1 ASN 78 HA 0.01 0.07 0.28 -0.75 4.76 4.36 1iqqA1 ASN 78 HB2 -0.02 0.03 0.10 -0.04 2.88 2.95 1iqqA1 ASN 78 HB3 0.05 0.02 -0.00 -0.04 2.79 2.82 1iqqA1 ASN 78 HD21 0.07 0.01 0.00 -0.04 7.03 7.07 1iqqA1 ASN 78 HD22 0.03 0.03 0.02 -0.04 7.74 7.78 1iqqA1 LEU 79 H -0.07 0.16 -0.13 -0.55 8.37 7.78 1iqqA1 LEU 79 HA 0.03 0.05 0.41 -0.75 4.35 4.08 1iqqA1 LEU 79 HB2 -0.01 -0.01 0.10 -0.04 1.64 1.68 1iqqA1 LEU 79 HB3 -0.01 0.08 0.08 -0.04 1.64 1.75 1iqqA1 LEU 79 HG 0.02 0.01 -0.09 -0.04 1.64 1.55 1iqqA1 LEU 79 HD13 0.03 -0.00 0.05 -0.04 0.93 0.96 1iqqA1 LEU 79 HD23 0.00 0.01 -0.01 -0.04 0.89 0.86 1iqqA1 PHE 80 H -0.04 0.44 -0.22 -0.55 8.34 7.96 1iqqA1 PHE 80 HA -0.07 0.02 0.45 -0.75 4.62 4.26 1iqqA1 PHE 80 HB2 -0.19 -0.01 0.08 -0.04 3.15 2.98 1iqqA1 PHE 80 HB3 -0.54 0.11 0.23 -0.04 3.06 2.82 1iqqA1 PHE 80 HD2 -0.60 0.00 -0.00 -0.04 7.28 6.63 1iqqA1 PHE 80 HE2 0.10 0.16 -0.12 -0.04 7.38 7.49 1iqqA1 PHE 80 HZ 0.48 0.15 -0.08 -0.04 7.32 7.83 1iqqA1 TRP 81 H -0.28 0.69 0.02 -0.55 7.97 7.85 1iqqA1 TRP 81 HA -0.47 0.06 0.50 -0.75 4.62 3.96 1iqqA1 TRP 81 HB2 -0.20 0.06 0.14 -0.04 3.23 3.18 1iqqA1 TRP 81 HB3 -0.54 -0.09 0.01 -0.04 3.23 2.57 1iqqA1 TRP 81 HD1 -1.14 -0.01 -0.04 -0.04 7.22 5.99 1iqqA1 TRP 81 HE1 -0.07 0.64 0.07 -0.04 10.20 10.80 1iqqA1 TRP 81 HE3 -0.18 -0.04 -0.09 -0.04 7.59 7.24 1iqqA1 TRP 81 HZ2 0.01 0.16 -0.48 -0.04 7.44 7.08 1iqqA1 TRP 81 HZ3 -0.08 -0.06 -0.08 -0.04 7.13 6.87 1iqqA1 TRP 81 HH2 -0.05 0.05 -0.09 -0.04 7.19 7.06 1iqqA1 ASP 82 H 0.15 0.57 -0.12 -0.55 8.40 8.46 1iqqA1 ASP 82 HA 0.31 -0.04 0.45 -0.75 4.63 4.60 1iqqA1 ASP 82 HB2 0.10 0.18 0.22 -0.04 2.71 3.17 1iqqA1 ASP 82 HB3 0.13 -0.03 0.02 -0.04 2.70 2.78 1iqqA1 LYS 83 H 0.06 0.49 -0.21 -0.55 8.42 8.21 1iqqA1 LYS 83 HA 0.02 0.01 0.51 -0.75 4.32 4.11 1iqqA1 LYS 83 HB2 -0.01 0.13 0.11 -0.04 1.87 2.06 1iqqA1 LYS 83 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 1iqqA1 LYS 83 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 1iqqA1 LYS 83 HG3 0.03 0.24 0.11 -0.04 1.46 1.79 1iqqA1 LYS 83 HD2 0.05 0.01 0.00 -0.04 1.69 1.71 1iqqA1 LYS 83 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1iqqA1 LYS 83 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1iqqA1 LYS 83 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1iqqA1 GLU 84 H 0.02 0.45 -0.08 -0.55 8.60 8.44 1iqqA1 GLU 84 HA 0.23 0.07 0.63 -0.75 4.29 4.46 1iqqA1 GLU 84 HB2 0.09 0.06 0.17 -0.04 2.09 2.37 1iqqA1 GLU 84 HB3 0.39 -0.05 0.05 -0.04 1.99 2.34 1iqqA1 GLU 84 HG2 -0.45 0.24 0.11 -0.04 2.34 2.21 1iqqA1 GLU 84 HG3 -0.61 -0.00 -0.01 -0.04 2.34 1.67 1iqqA1 TRP 85 H 0.41 0.61 -0.09 -0.55 7.97 8.35 1iqqA1 TRP 85 HA -0.33 -0.05 0.59 -0.75 4.62 4.07 1iqqA1 TRP 85 HB2 0.03 -0.05 0.10 -0.04 3.23 3.28 1iqqA1 TRP 85 HB3 0.13 0.17 0.20 -0.04 3.23 3.69 1iqqA1 TRP 85 HD1 0.03 0.07 0.00 -0.04 7.22 7.28 1iqqA1 TRP 85 HE1 -0.01 0.04 0.01 -0.04 10.20 10.21 1iqqA1 TRP 85 HE3 -0.67 0.02 -0.02 -0.04 7.59 6.88 1iqqA1 TRP 85 HZ2 -0.01 0.04 -0.03 -0.04 7.44 7.40 1iqqA1 TRP 85 HZ3 -0.21 0.14 -0.40 -0.04 7.13 6.62 1iqqA1 TRP 85 HH2 0.02 0.15 -0.37 -0.04 7.19 6.95 1iqqA1 MET 86 H 0.03 0.66 0.05 -0.55 8.47 8.66 1iqqA1 MET 86 HA -0.67 0.03 0.52 -0.75 4.52 3.64 1iqqA1 MET 86 HB2 -0.07 0.02 0.18 -0.04 2.15 2.24 1iqqA1 MET 86 HB3 -0.15 -0.00 0.01 -0.04 2.03 1.85 1iqqA1 MET 86 HG2 0.16 0.12 0.12 -0.04 2.63 2.99 1iqqA1 MET 86 HG3 0.03 -0.04 0.03 -0.04 2.56 2.54 1iqqA1 MET 86 HE3 -0.07 0.01 0.03 -0.04 2.10 2.03 1iqqA1 LYS 87 H -0.19 0.65 -0.10 -0.55 8.42 8.22 1iqqA1 LYS 87 HA -0.34 0.02 0.74 -0.75 4.32 3.99 1iqqA1 LYS 87 HB2 -0.25 -0.03 0.14 -0.04 1.87 1.69 1iqqA1 LYS 87 HB3 -0.41 0.05 0.16 -0.04 1.79 1.55 1iqqA1 LYS 87 HG2 -1.17 0.07 -0.12 -0.04 1.46 0.20 1iqqA1 LYS 87 HG3 -0.42 -0.06 0.11 -0.04 1.46 1.04 1iqqA1 LYS 87 HD2 -0.21 -0.04 0.01 -0.04 1.69 1.40 1iqqA1 LYS 87 HD3 -0.28 0.00 -0.01 -0.04 1.68 1.35 1iqqA1 LYS 87 HE2 -0.54 0.06 -0.02 -0.04 2.99 2.45 1iqqA1 LYS 87 HE3 -0.26 -0.01 -0.01 -0.04 2.99 2.67 1iqqA1 HIS 88 H -0.18 0.39 -0.02 -0.55 8.41 8.06 1iqqA1 HIS 88 HA -0.22 0.26 1.06 -0.75 4.63 4.99 1iqqA1 HIS 88 HB2 0.16 0.06 0.27 -0.04 3.26 3.72 1iqqA1 HIS 88 HB3 0.17 0.12 0.17 -0.04 3.20 3.62 1iqqA1 HIS 88 HD2 0.10 -0.03 0.07 -0.04 6.97 7.06 1iqqA1 HIS 88 HE1 -1.26 0.02 -0.03 -0.04 7.75 6.43 1iqqA1 GLY 89 H -0.43 0.37 0.34 -0.55 8.43 8.17 1iqqA1 GLY 89 HA2 -0.87 0.07 0.37 -0.51 4.01 3.08 1iqqA1 GLY 89 HA3 -1.32 -0.09 0.35 -0.51 4.01 2.45 1iqqA1 SER 90 H -1.10 0.52 -0.23 -0.55 8.46 7.10 1iqqA1 SER 90 HA -1.01 -0.07 0.27 -0.75 4.49 2.93 1iqqA1 SER 90 HB2 -0.52 0.09 -0.04 -0.04 3.95 3.44 1iqqA1 SER 90 HB3 -1.21 -0.05 0.07 -0.04 3.93 2.70 1iqqA1 CYS 91 H -0.33 0.51 -0.57 -0.55 8.50 7.56 1iqqA1 CYS 91 HA -0.11 0.14 0.73 -0.75 4.58 4.59 1iqqA1 CYS 91 HB2 -0.15 0.22 0.08 -0.04 2.97 3.08 1iqqA1 CYS 91 HB3 -0.08 -0.00 0.12 -0.04 2.97 2.96 1iqqA1 GLY 92 H -0.11 0.46 -0.25 -0.55 8.43 7.98 1iqqA1 GLY 92 HA2 -0.52 0.28 0.73 -0.51 4.01 4.00 1iqqA1 GLY 92 HA3 -0.09 -0.08 0.29 -0.51 4.01 3.62 1iqqA1 TYR 93 H 0.20 0.18 -0.28 -0.55 8.29 7.83 1iqqA1 TYR 93 HA 0.15 0.18 0.28 -0.75 4.56 4.42 1iqqA1 TYR 93 HB2 0.08 0.04 0.06 -0.04 3.06 3.19 1iqqA1 TYR 93 HB3 0.07 0.02 -0.00 -0.04 2.98 3.02 1iqqA1 TYR 93 HD2 0.11 0.05 -0.03 -0.04 7.15 7.24 1iqqA1 TYR 93 HE2 0.06 -0.00 0.04 -0.04 6.85 6.91 1iqqA1 PRO 94 HA -0.87 0.10 0.24 -0.51 4.44 3.40 1iqqA1 PRO 94 HB2 -0.39 -0.02 -0.01 -0.04 2.28 1.83 1iqqA1 PRO 94 HB3 -0.59 0.01 0.04 -0.04 2.02 1.43 1iqqA1 PRO 94 HG2 -0.04 0.04 -0.10 -0.04 2.03 1.89 1iqqA1 PRO 94 HG3 -0.04 -0.00 0.01 -0.04 2.03 1.96 1iqqA1 PRO 94 HD2 0.08 0.13 0.40 -0.04 3.68 4.25 1iqqA1 PRO 94 HD3 0.12 0.09 -0.06 -0.04 3.65 3.75 1iqqA1 THR 95 H 0.15 0.29 -0.12 -0.55 8.28 8.04 1iqqA1 THR 95 HA 0.11 -0.05 0.38 -0.75 4.39 4.08 1iqqA1 THR 95 HB 0.37 0.19 0.09 -0.04 4.32 4.93 1iqqA1 THR 95 HG23 0.23 -0.03 -0.11 -0.04 1.22 1.28 1iqqA1 ILE 96 H 0.20 0.75 -0.27 -0.55 8.25 8.38 1iqqA1 ILE 96 HA 0.21 0.03 0.61 -0.75 4.18 4.27 1iqqA1 ILE 96 HB 0.22 0.01 -0.13 -0.04 1.89 1.95 1iqqA1 ILE 96 HG12 0.29 0.12 -0.12 -0.04 1.49 1.75 1iqqA1 ILE 96 HG13 0.28 0.01 -0.05 -0.04 1.21 1.42 1iqqA1 ILE 96 HG23 0.35 -0.05 -0.19 -0.04 0.93 0.99 1iqqA1 ILE 96 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.67 1iqqA1 ASP 97 H 0.84 0.07 -0.01 -0.55 8.40 8.75 1iqqA1 ASP 97 HA 0.04 0.20 0.47 -0.75 4.63 4.59 1iqqA1 ASP 97 HB2 -0.17 0.16 0.03 -0.04 2.71 2.68 1iqqA1 ASP 97 HB3 -0.08 -0.16 0.04 -0.04 2.70 2.45 1iqqA1 ASN 98 H 0.22 0.18 0.02 -0.55 8.53 8.40 1iqqA1 ASN 98 HA 0.12 0.22 0.48 -0.75 4.76 4.83 1iqqA1 ASN 98 HB2 -0.07 -0.07 0.02 -0.04 2.88 2.71 1iqqA1 ASN 98 HB3 0.08 0.28 -0.35 -0.04 2.79 2.76 1iqqA1 ASN 98 HD21 -0.01 0.03 -0.08 -0.04 7.03 6.93 1iqqA1 ASN 98 HD22 0.01 0.16 -0.22 -0.04 7.74 7.65 1iqqA1 GLU 99 H -0.80 0.21 0.05 -0.55 8.60 7.52 1iqqA1 GLU 99 HA -1.84 0.15 0.31 -0.75 4.29 2.16 1iqqA1 GLU 99 HB2 -1.98 0.11 0.08 -0.04 2.09 0.26 1iqqA1 GLU 99 HB3 -0.60 -0.07 0.04 -0.04 1.99 1.32 1iqqA1 GLU 99 HG2 -0.09 -0.05 -0.33 -0.04 2.34 1.83 1iqqA1 GLU 99 HG3 -0.42 0.03 -0.01 -0.04 2.34 1.91 1iqqA1 ASN 100 H -0.21 0.11 -0.16 -0.55 8.53 7.72 1iqqA1 ASN 100 HA 0.05 0.09 0.51 -0.75 4.76 4.65 1iqqA1 ASN 100 HB2 -0.04 -0.00 0.03 -0.04 2.88 2.84 1iqqA1 ASN 100 HB3 -0.00 0.05 -0.02 -0.04 2.79 2.78 1iqqA1 ASN 100 HD21 -0.04 0.41 -0.04 -0.04 7.03 7.31 1iqqA1 ASN 100 HD22 -0.05 -0.02 -0.02 -0.04 7.74 7.62 1iqqA1 HIS 101 H 0.05 0.06 -0.30 -0.55 8.41 7.67 1iqqA1 HIS 101 HA -0.01 0.07 0.37 -0.75 4.63 4.31 1iqqA1 HIS 101 HB2 -0.01 0.01 0.06 -0.04 3.26 3.28 1iqqA1 HIS 101 HB3 0.01 -0.14 0.12 -0.04 3.20 3.15 1iqqA1 HIS 101 HD2 -0.02 -0.05 0.04 -0.04 6.97 6.89 1iqqA1 HIS 101 HE1 -0.01 0.44 0.15 -0.04 7.75 8.30 1iqqA1 TYR 102 H 0.03 0.47 -0.23 -0.55 8.29 8.01 1iqqA1 TYR 102 HA -0.15 0.11 0.42 -0.75 4.56 4.19 1iqqA1 TYR 102 HB2 0.17 0.05 0.02 -0.04 3.06 3.25 1iqqA1 TYR 102 HB3 -0.41 0.11 0.15 -0.04 2.98 2.79 1iqqA1 TYR 102 HD2 -0.49 0.00 -0.00 -0.04 7.15 6.62 1iqqA1 TYR 102 HE2 0.09 0.05 -0.13 -0.04 6.85 6.82 1iqqA1 PHE 103 H -0.08 0.38 -0.12 -0.55 8.34 7.98 1iqqA1 PHE 103 HA -0.14 0.08 0.48 -0.75 4.62 4.29 1iqqA1 PHE 103 HB2 -0.13 0.04 0.15 -0.04 3.15 3.17 1iqqA1 PHE 103 HB3 -0.19 -0.03 -0.00 -0.04 3.06 2.80 1iqqA1 PHE 103 HD2 -0.10 0.01 -0.01 -0.04 7.28 7.14 1iqqA1 PHE 103 HE2 -0.49 -0.00 -0.04 -0.04 7.38 6.80 1iqqA1 PHE 103 HZ 0.08 0.23 0.05 -0.04 7.32 7.64 1iqqA1 GLU 104 H 0.03 0.69 -0.05 -0.55 8.60 8.72 1iqqA1 GLU 104 HA -0.00 -0.02 0.53 -0.75 4.29 4.04 1iqqA1 GLU 104 HB2 0.03 0.06 0.11 -0.04 2.09 2.25 1iqqA1 GLU 104 HB3 0.02 -0.01 0.00 -0.04 1.99 1.96 1iqqA1 GLU 104 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 1iqqA1 GLU 104 HG3 0.03 0.01 0.05 -0.04 2.34 2.38 1iqqA1 THR 105 H -0.19 0.58 -0.29 -0.55 8.28 7.83 1iqqA1 THR 105 HA -0.19 0.01 0.42 -0.75 4.39 3.87 1iqqA1 THR 105 HB -0.29 0.15 0.19 -0.04 4.32 4.33 1iqqA1 THR 105 HG23 -0.34 -0.00 -0.14 -0.04 1.22 0.69 1iqqA1 VAL 106 H -0.21 0.47 -0.10 -0.55 8.24 7.85 1iqqA1 VAL 106 HA -0.41 0.06 0.47 -0.75 4.13 3.50 1iqqA1 VAL 106 HB 0.04 0.08 0.15 -0.04 2.12 2.35 1iqqA1 VAL 106 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 1iqqA1 VAL 106 HG23 -0.29 0.04 0.00 -0.04 0.95 0.66 1iqqA1 ILE 107 H -0.02 0.50 -0.20 -0.55 8.25 7.98 1iqqA1 ILE 107 HA 0.06 0.00 0.42 -0.75 4.18 3.91 1iqqA1 ILE 107 HB -0.00 0.12 0.19 -0.04 1.89 2.16 1iqqA1 ILE 107 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.39 1iqqA1 ILE 107 HG13 0.03 0.08 0.03 -0.04 1.21 1.31 1iqqA1 ILE 107 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 1iqqA1 ILE 107 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.72 1iqqA1 LYS 108 H -0.06 0.57 -0.20 -0.55 8.42 8.18 1iqqA1 LYS 108 HA -0.02 -0.11 0.36 -0.75 4.32 3.80 1iqqA1 LYS 108 HB2 -0.06 0.09 0.15 -0.04 1.87 2.01 1iqqA1 LYS 108 HB3 -0.12 0.17 0.11 -0.04 1.79 1.91 1iqqA1 LYS 108 HG2 -0.06 0.03 -0.06 -0.04 1.46 1.32 1iqqA1 LYS 108 HG3 -0.03 -0.10 0.07 -0.04 1.46 1.37 1iqqA1 LYS 108 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1iqqA1 LYS 108 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 1iqqA1 LYS 108 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1iqqA1 LYS 108 HE3 -0.11 0.08 -0.03 -0.04 2.99 2.89 1iqqA1 MET 109 H -0.17 0.52 -0.22 -0.55 8.47 8.05 1iqqA1 MET 109 HA -0.12 0.07 0.43 -0.75 4.52 4.15 1iqqA1 MET 109 HB2 -0.59 0.07 0.14 -0.04 2.15 1.72 1iqqA1 MET 109 HB3 -0.40 -0.01 -0.06 -0.04 2.03 1.51 1iqqA1 MET 109 HG2 -0.35 0.03 -0.02 -0.04 2.63 2.25 1iqqA1 MET 109 HG3 -0.35 0.12 0.04 -0.04 2.56 2.32 1iqqA1 MET 109 HE3 -0.52 -0.00 -0.09 -0.04 2.10 1.45 1iqqA1 TYR 110 H 0.17 0.60 -0.10 -0.55 8.29 8.41 1iqqA1 TYR 110 HA 0.17 -0.03 0.29 -0.75 4.56 4.23 1iqqA1 TYR 110 HB2 0.23 0.07 0.06 -0.04 3.06 3.39 1iqqA1 TYR 110 HB3 0.08 0.01 0.10 -0.04 2.98 3.12 1iqqA1 TYR 110 HD2 0.04 0.03 -0.15 -0.04 7.15 7.02 1iqqA1 TYR 110 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.80 1iqqA1 ILE 111 H 0.15 0.70 -0.08 -0.55 8.25 8.47 1iqqA1 ILE 111 HA 0.05 0.12 0.74 -0.75 4.18 4.34 1iqqA1 ILE 111 HB 0.08 0.05 0.18 -0.04 1.89 2.16 1iqqA1 ILE 111 HG12 0.25 0.00 0.02 -0.04 1.49 1.73 1iqqA1 ILE 111 HG13 0.12 -0.05 0.02 -0.04 1.21 1.26 1iqqA1 ILE 111 HG23 0.05 -0.00 -0.06 -0.04 0.93 0.87 1iqqA1 ILE 111 HD13 0.22 0.01 -0.06 -0.04 0.88 1.01 1iqqA1 SER 112 H 0.02 0.14 0.14 -0.55 8.46 8.22 1iqqA1 SER 112 HA 0.00 -0.00 0.25 -0.75 4.49 3.99 1iqqA1 SER 112 HB2 -0.00 -0.10 0.15 -0.04 3.95 3.96 1iqqA1 SER 112 HB3 -0.02 0.17 0.25 -0.04 3.93 4.29 1iqqA1 LYS 113 H -0.01 0.51 -0.12 -0.55 8.42 8.25 1iqqA1 LYS 113 HA -0.01 0.10 0.63 -0.75 4.32 4.28 1iqqA1 LYS 113 HB2 -0.03 0.12 0.15 -0.04 1.87 2.06 1iqqA1 LYS 113 HB3 -0.03 -0.02 0.15 -0.04 1.79 1.85 1iqqA1 LYS 113 HG2 -0.06 -0.04 -0.09 -0.04 1.46 1.23 1iqqA1 LYS 113 HG3 -0.07 0.07 -0.09 -0.04 1.46 1.32 1iqqA1 LYS 113 HD2 -0.16 0.00 -0.04 -0.04 1.69 1.45 1iqqA1 LYS 113 HD3 -0.13 0.02 -0.00 -0.04 1.68 1.52 1iqqA1 LYS 113 HE2 -0.10 -0.04 -0.04 -0.04 2.99 2.77 1iqqA1 LYS 113 HE3 -0.11 -0.06 -0.08 -0.04 2.99 2.69 1iqqA1 LYS 114 H -0.01 0.45 -0.61 -0.55 8.42 7.69 1iqqA1 LYS 114 HA -0.06 0.03 0.33 -0.75 4.32 3.86 1iqqA1 LYS 114 HB2 -0.00 0.17 -0.07 -0.04 1.87 1.92 1iqqA1 LYS 114 HB3 -0.03 -0.10 0.17 -0.04 1.79 1.79 1iqqA1 LYS 114 HG2 -0.01 0.10 -0.26 -0.04 1.46 1.24 1iqqA1 LYS 114 HG3 -0.01 -0.07 -0.05 -0.04 1.46 1.29 1iqqA1 LYS 114 HD2 -0.03 -0.10 0.06 -0.04 1.69 1.57 1iqqA1 LYS 114 HD3 -0.02 0.38 0.09 -0.04 1.68 2.09 1iqqA1 LYS 114 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.89 1iqqA1 LYS 114 HE3 -0.01 -0.10 0.02 -0.04 2.99 2.86 1iqqA1 GLN 115 H -0.00 0.40 -0.12 -0.55 8.47 8.20 1iqqA1 GLN 115 HA -0.00 0.22 0.56 -0.75 4.36 4.39 1iqqA1 GLN 115 HB2 0.26 -0.04 -0.23 -0.04 2.15 2.11 1iqqA1 GLN 115 HB3 0.25 -0.10 0.04 -0.04 2.02 2.17 1iqqA1 GLN 115 HG2 0.32 0.06 -0.09 -0.04 2.40 2.65 1iqqA1 GLN 115 HG3 0.11 0.14 -0.21 -0.04 2.39 2.39 1iqqA1 GLN 115 HE21 -0.21 -0.03 -0.07 -0.04 6.97 6.62 1iqqA1 GLN 115 HE22 -0.03 0.07 -0.03 -0.04 7.69 7.67 1iqqA1 ASN 116 H -0.33 0.27 -0.22 -0.55 8.53 7.71 1iqqA1 ASN 116 HA -0.81 -0.01 0.39 -0.75 4.76 3.57 1iqqA1 ASN 116 HB2 -1.10 0.16 0.16 -0.04 2.88 2.06 1iqqA1 ASN 116 HB3 -0.34 0.04 0.17 -0.04 2.79 2.62 1iqqA1 ASN 116 HD21 0.03 -0.01 0.03 -0.04 7.03 7.05 1iqqA1 ASN 116 HD22 -0.12 0.08 0.05 -0.04 7.74 7.71 1iqqA1 VAL 117 H -0.18 0.16 0.25 -0.55 8.24 7.91 1iqqA1 VAL 117 HA -0.28 0.15 0.39 -0.75 4.13 3.63 1iqqA1 VAL 117 HB -0.48 -0.08 0.12 -0.04 2.12 1.63 1iqqA1 VAL 117 HG13 -1.23 -0.01 -0.14 -0.04 0.97 -0.45 1iqqA1 VAL 117 HG23 -0.35 0.07 0.04 -0.04 0.95 0.68 1iqqA1 SER 118 H 0.01 0.11 -0.11 -0.55 8.46 7.92 1iqqA1 SER 118 HA 0.10 0.09 0.50 -0.75 4.49 4.43 1iqqA1 SER 118 HB2 0.11 0.03 0.13 -0.04 3.95 4.18 1iqqA1 SER 118 HB3 0.14 0.08 0.07 -0.04 3.93 4.19 1iqqA1 ARG 119 H -0.09 0.16 -0.32 -0.55 8.46 7.66 1iqqA1 ARG 119 HA -0.02 0.03 0.46 -0.75 4.34 4.05 1iqqA1 ARG 119 HB2 -0.07 -0.10 0.09 -0.04 1.90 1.78 1iqqA1 ARG 119 HB3 -0.11 0.25 0.12 -0.04 1.80 2.01 1iqqA1 ARG 119 HG2 -0.05 0.04 -0.12 -0.04 1.67 1.50 1iqqA1 ARG 119 HG3 -0.03 -0.06 0.03 -0.04 1.67 1.57 1iqqA1 ARG 119 HD2 -0.06 -0.06 0.04 -0.04 3.22 3.10 1iqqA1 ARG 119 HD3 -0.07 0.13 0.02 -0.04 3.22 3.26 1iqqA1 ILE 120 H -0.13 0.45 -0.05 -0.55 8.25 7.96 1iqqA1 ILE 120 HA -0.09 0.06 0.40 -0.75 4.18 3.79 1iqqA1 ILE 120 HB -0.19 -0.03 0.09 -0.04 1.89 1.72 1iqqA1 ILE 120 HG12 -0.10 0.05 0.06 -0.04 1.49 1.46 1iqqA1 ILE 120 HG13 -0.14 0.12 -0.07 -0.04 1.21 1.08 1iqqA1 ILE 120 HG23 -0.15 -0.02 -0.14 -0.04 0.93 0.58 1iqqA1 ILE 120 HD13 -0.15 -0.01 -0.07 -0.04 0.88 0.61 1iqqA1 LEU 121 H -0.15 0.52 -0.20 -0.55 8.37 7.99 1iqqA1 LEU 121 HA -0.11 0.00 0.38 -0.75 4.35 3.87 1iqqA1 LEU 121 HB2 -0.08 0.07 0.16 -0.04 1.64 1.75 1iqqA1 LEU 121 HB3 -0.06 0.04 0.02 -0.04 1.64 1.60 1iqqA1 LEU 121 HG -0.32 0.08 0.01 -0.04 1.64 1.36 1iqqA1 LEU 121 HD13 -0.59 -0.04 -0.12 -0.04 0.93 0.14 1iqqA1 LEU 121 HD23 -0.23 -0.02 -0.05 -0.04 0.89 0.55 1iqqA1 SER 122 H -0.02 0.48 -0.14 -0.55 8.46 8.24 1iqqA1 SER 122 HA 0.02 -0.03 0.23 -0.75 4.49 3.96 1iqqA1 SER 122 HB2 0.03 0.02 0.14 -0.04 3.95 4.10 1iqqA1 SER 122 HB3 -0.00 0.08 0.19 -0.04 3.93 4.16 1iqqA1 LYS 123 H -0.03 0.59 -0.21 -0.55 8.42 8.21 1iqqA1 LYS 123 HA -0.02 -0.03 0.38 -0.75 4.32 3.91 1iqqA1 LYS 123 HB2 -0.04 0.19 0.14 -0.04 1.87 2.11 1iqqA1 LYS 123 HB3 -0.03 -0.06 0.06 -0.04 1.79 1.72 1iqqA1 LYS 123 HG2 -0.02 -0.09 0.05 -0.04 1.46 1.35 1iqqA1 LYS 123 HG3 -0.03 0.07 0.06 -0.04 1.46 1.53 1iqqA1 LYS 123 HD2 -0.03 -0.07 -0.03 -0.04 1.69 1.52 1iqqA1 LYS 123 HD3 -0.04 0.06 -0.04 -0.04 1.68 1.62 1iqqA1 LYS 123 HE2 -0.03 0.04 0.01 -0.04 2.99 2.97 1iqqA1 LYS 123 HE3 -0.02 -0.07 0.02 -0.04 2.99 2.88 1iqqA1 ALA 124 H -0.04 0.40 -0.41 -0.55 8.40 7.81 1iqqA1 ALA 124 HA -0.03 0.08 0.67 -0.75 4.34 4.31 1iqqA1 ALA 124 HB3 -0.05 0.00 0.14 -0.04 1.41 1.46 1iqqA1 LYS 125 H -0.01 0.51 -0.49 -0.55 8.42 7.88 1iqqA1 LYS 125 HA 0.00 0.03 0.26 -0.75 4.32 3.86 1iqqA1 LYS 125 HB2 -0.00 0.17 0.17 -0.04 1.87 2.16 1iqqA1 LYS 125 HB3 -0.00 -0.11 0.19 -0.04 1.79 1.82 1iqqA1 LYS 125 HG2 -0.01 -0.03 -0.04 -0.04 1.46 1.35 1iqqA1 LYS 125 HG3 -0.01 0.04 -0.39 -0.04 1.46 1.05 1iqqA1 LYS 125 HD2 -0.01 -0.07 -0.00 -0.04 1.69 1.57 1iqqA1 LYS 125 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 1iqqA1 LYS 125 HE2 -0.01 0.05 -0.09 -0.04 2.99 2.89 1iqqA1 LYS 125 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.97 1iqqA1 ILE 126 H 0.01 0.58 -0.23 -0.55 8.25 8.05 1iqqA1 ILE 126 HA 0.05 0.10 0.87 -0.75 4.18 4.45 1iqqA1 ILE 126 HB 0.00 0.06 0.03 -0.04 1.89 1.95 1iqqA1 ILE 126 HG12 0.02 -0.03 -0.14 -0.04 1.49 1.30 1iqqA1 ILE 126 HG13 -0.00 0.19 -0.42 -0.04 1.21 0.93 1iqqA1 ILE 126 HG23 0.14 -0.03 -0.15 -0.04 0.93 0.84 1iqqA1 ILE 126 HD13 -0.04 -0.04 -0.13 -0.04 0.88 0.63 1iqqA1 GLU 127 H 0.04 0.19 0.09 -0.55 8.60 8.37 1iqqA1 GLU 127 HA 0.07 0.21 0.74 -0.75 4.29 4.55 1iqqA1 GLU 127 HB2 -0.01 -0.04 -0.03 -0.04 2.09 1.97 1iqqA1 GLU 127 HB3 -0.01 0.03 -0.01 -0.04 1.99 1.97 1iqqA1 GLU 127 HG2 0.02 -0.03 -0.36 -0.04 2.34 1.93 1iqqA1 GLU 127 HG3 0.01 0.00 -0.08 -0.04 2.34 2.22 1iqqA1 PRO 128 HA -1.09 -0.06 0.43 -0.51 4.44 3.21 1iqqA1 PRO 128 HB2 -0.10 -0.02 0.20 -0.04 2.28 2.32 1iqqA1 PRO 128 HB3 -0.52 0.02 0.07 -0.04 2.02 1.54 1iqqA1 PRO 128 HG2 -0.03 0.01 0.14 -0.04 2.03 2.10 1iqqA1 PRO 128 HG3 0.06 0.25 0.18 -0.04 2.03 2.49 1iqqA1 PRO 128 HD2 -0.01 0.10 0.17 -0.04 3.68 3.90 1iqqA1 PRO 128 HD3 0.06 0.18 0.19 -0.04 3.65 4.04 1iqqA1 ASP 129 H -0.21 0.64 0.18 -0.55 8.40 8.47 1iqqA1 ASP 129 HA -0.07 0.15 0.47 -0.75 4.63 4.43 1iqqA1 ASP 129 HB2 -0.05 0.08 0.06 -0.04 2.71 2.76 1iqqA1 ASP 129 HB3 -0.04 0.00 0.06 -0.04 2.70 2.69 1iqqA1 GLY 130 H -0.17 -0.10 -0.13 -0.55 8.43 7.48 1iqqA1 GLY 130 HA2 -0.04 -0.09 0.22 -0.51 4.01 3.60 1iqqA1 GLY 130 HA3 -0.03 0.13 0.44 -0.51 4.01 4.05 1iqqA1 LYS 131 H -0.03 0.26 -0.05 -0.55 8.42 8.05 1iqqA1 LYS 131 HA 0.00 0.16 0.74 -0.75 4.32 4.47 1iqqA1 LYS 131 HB2 0.01 0.05 -0.02 -0.04 1.87 1.87 1iqqA1 LYS 131 HB3 0.01 0.07 -0.00 -0.04 1.79 1.82 1iqqA1 LYS 131 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.38 1iqqA1 LYS 131 HG3 -0.02 -0.06 -0.17 -0.04 1.46 1.17 1iqqA1 LYS 131 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1iqqA1 LYS 131 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 1iqqA1 LYS 131 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1iqqA1 LYS 131 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1iqqA1 LYS 132 H 0.01 0.12 0.13 -0.55 8.42 8.13 1iqqA1 LYS 132 HA 0.02 0.16 0.31 -0.75 4.32 4.07 1iqqA1 LYS 132 HB2 0.01 -0.03 0.13 -0.04 1.87 1.94 1iqqA1 LYS 132 HB3 0.01 -0.08 -0.04 -0.04 1.79 1.64 1iqqA1 LYS 132 HG2 0.02 0.09 -0.14 -0.04 1.46 1.39 1iqqA1 LYS 132 HG3 0.01 0.00 -0.06 -0.04 1.46 1.38 1iqqA1 LYS 132 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 1iqqA1 LYS 132 HD3 0.01 -0.01 0.01 -0.04 1.68 1.66 1iqqA1 LYS 132 HE2 0.01 0.06 0.01 -0.04 2.99 3.04 1iqqA1 LYS 132 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1iqqA1 ARG 133 H 0.02 0.56 0.22 -0.55 8.46 8.71 1iqqA1 ARG 133 HA 0.01 0.17 0.96 -0.75 4.34 4.73 1iqqA1 ARG 133 HB2 0.02 0.07 -0.02 -0.04 1.90 1.93 1iqqA1 ARG 133 HB3 0.01 -0.02 0.02 -0.04 1.80 1.76 1iqqA1 ARG 133 HG2 0.03 0.03 -0.30 -0.04 1.67 1.39 1iqqA1 ARG 133 HG3 0.05 0.15 -0.55 -0.04 1.67 1.28 1iqqA1 ARG 133 HD2 0.10 -0.03 -0.12 -0.04 3.22 3.13 1iqqA1 ARG 133 HD3 0.05 -0.02 -0.09 -0.04 3.22 3.12 1iqqA1 ALA 134 H -0.00 0.18 0.17 -0.55 8.40 8.21 1iqqA1 ALA 134 HA -0.01 0.13 0.94 -0.75 4.34 4.65 1iqqA1 ALA 134 HB3 -0.01 0.01 0.16 -0.04 1.41 1.53 1iqqA1 LEU 135 H -0.02 0.66 0.14 -0.55 8.37 8.60 1iqqA1 LEU 135 HA -0.05 0.06 0.25 -0.75 4.35 3.85 1iqqA1 LEU 135 HB2 -0.06 0.34 0.04 -0.04 1.64 1.92 1iqqA1 LEU 135 HB3 -0.04 -0.05 0.17 -0.04 1.64 1.68 1iqqA1 LEU 135 HG -0.05 -0.08 -0.31 -0.04 1.64 1.15 1iqqA1 LEU 135 HD13 -0.08 -0.00 -0.06 -0.04 0.93 0.75 1iqqA1 LEU 135 HD23 -0.08 0.04 -0.15 -0.04 0.89 0.66 1iqqA1 LEU 136 H -0.03 0.14 -0.14 -0.55 8.37 7.79 1iqqA1 LEU 136 HA -0.04 0.09 0.31 -0.75 4.35 3.96 1iqqA1 LEU 136 HB2 -0.02 0.02 0.10 -0.04 1.64 1.70 1iqqA1 LEU 136 HB3 -0.02 -0.00 -0.00 -0.04 1.64 1.57 1iqqA1 LEU 136 HG -0.03 0.01 -0.08 -0.04 1.64 1.50 1iqqA1 LEU 136 HD13 -0.03 0.00 0.04 -0.04 0.93 0.90 1iqqA1 LEU 136 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1iqqA1 ASP 137 H -0.03 0.19 -0.32 -0.55 8.40 7.69 1iqqA1 ASP 137 HA -0.03 0.08 0.50 -0.75 4.63 4.42 1iqqA1 ASP 137 HB2 -0.02 0.08 0.12 -0.04 2.71 2.85 1iqqA1 ASP 137 HB3 -0.02 0.08 0.03 -0.04 2.70 2.74 1iqqA1 ILE 138 H -0.05 0.35 -0.16 -0.55 8.25 7.84 1iqqA1 ILE 138 HA -0.10 0.07 0.43 -0.75 4.18 3.82 1iqqA1 ILE 138 HB -0.08 0.12 0.08 -0.04 1.89 1.97 1iqqA1 ILE 138 HG12 -0.10 -0.00 -0.08 -0.04 1.49 1.26 1iqqA1 ILE 138 HG13 -0.05 -0.00 -0.06 -0.04 1.21 1.06 1iqqA1 ILE 138 HG23 -0.17 -0.01 -0.18 -0.04 0.93 0.54 1iqqA1 ILE 138 HD13 -0.05 -0.00 -0.19 -0.04 0.88 0.60 1iqqA1 GLU 139 H -0.07 0.57 -0.02 -0.55 8.60 8.52 1iqqA1 GLU 139 HA -0.10 0.04 0.50 -0.75 4.29 3.97 1iqqA1 GLU 139 HB2 -0.06 0.00 0.10 -0.04 2.09 2.09 1iqqA1 GLU 139 HB3 -0.07 0.01 0.01 -0.04 1.99 1.90 1iqqA1 GLU 139 HG2 -0.08 0.01 0.00 -0.04 2.34 2.24 1iqqA1 GLU 139 HG3 -0.07 0.10 0.02 -0.04 2.34 2.34 1iqqA1 ASN 140 H -0.06 0.62 -0.17 -0.55 8.53 8.38 1iqqA1 ASN 140 HA -0.06 0.00 0.28 -0.75 4.76 4.23 1iqqA1 ASN 140 HB2 -0.05 0.08 0.17 -0.04 2.88 3.04 1iqqA1 ASN 140 HB3 -0.04 -0.03 -0.03 -0.04 2.79 2.65 1iqqA1 ASN 140 HD21 -0.03 -0.08 -0.04 -0.04 7.03 6.84 1iqqA1 ASN 140 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.64 1iqqA1 ALA 141 H -0.08 0.45 -0.27 -0.55 8.40 7.96 1iqqA1 ALA 141 HA -0.07 0.01 0.36 -0.75 4.34 3.88 1iqqA1 ALA 141 HB3 -0.09 0.05 0.09 -0.04 1.41 1.41 1iqqA1 ILE 142 H -0.13 0.47 -0.16 -0.55 8.25 7.88 1iqqA1 ILE 142 HA -0.18 0.04 0.41 -0.75 4.18 3.70 1iqqA1 ILE 142 HB -0.16 0.09 0.12 -0.04 1.89 1.90 1iqqA1 ILE 142 HG12 -0.20 0.22 0.03 -0.04 1.49 1.51 1iqqA1 ILE 142 HG13 -0.22 -0.07 -0.05 -0.04 1.21 0.82 1iqqA1 ILE 142 HG23 -0.22 -0.00 -0.12 -0.04 0.93 0.55 1iqqA1 ILE 142 HD13 -0.29 -0.02 -0.09 -0.04 0.88 0.44 1iqqA1 ARG 143 H -0.12 0.64 -0.11 -0.55 8.46 8.33 1iqqA1 ARG 143 HA -0.15 0.15 0.18 -0.75 4.34 3.77 1iqqA1 ARG 143 HB2 -0.08 0.06 0.07 -0.04 1.90 1.91 1iqqA1 ARG 143 HB3 -0.07 -0.12 -0.11 -0.04 1.80 1.46 1iqqA1 ARG 143 HG2 -0.09 0.21 -0.39 -0.04 1.67 1.35 1iqqA1 ARG 143 HG3 -0.10 0.08 0.01 -0.04 1.67 1.63 1iqqA1 ARG 143 HD2 -0.06 -0.10 -0.11 -0.04 3.22 2.92 1iqqA1 ARG 143 HD3 -0.06 -0.06 -0.14 -0.04 3.22 2.92 1iqqA1 ASN 144 H -0.09 0.51 -0.41 -0.55 8.53 8.00 1iqqA1 ASN 144 HA -0.06 -0.05 0.36 -0.75 4.76 4.26 1iqqA1 ASN 144 HB2 -0.06 0.13 0.10 -0.04 2.88 3.01 1iqqA1 ASN 144 HB3 -0.06 0.10 -0.03 -0.04 2.79 2.76 1iqqA1 ASN 144 HD21 -0.03 -0.07 0.01 -0.04 7.03 6.90 1iqqA1 ASN 144 HD22 -0.04 0.06 -0.02 -0.04 7.74 7.70 1iqqA1 GLY 145 H -0.13 0.55 -0.40 -0.55 8.43 7.90 1iqqA1 GLY 145 HA2 -0.06 0.12 0.90 -0.51 4.01 4.47 1iqqA1 GLY 145 HA3 -0.10 0.01 0.36 -0.51 4.01 3.76 1iqqA1 ALA 146 H -0.17 0.35 -0.27 -0.55 8.40 7.76 1iqqA1 ALA 146 HA -0.45 0.17 0.78 -0.75 4.34 4.09 1iqqA1 ALA 146 HB3 -0.80 0.02 -0.01 -0.04 1.41 0.58 1iqqA1 ASP 147 H -0.02 0.20 -0.07 -0.55 8.40 7.96 1iqqA1 ASP 147 HA 0.04 0.02 0.31 -0.75 4.63 4.26 1iqqA1 ASP 147 HB2 0.28 0.01 -0.10 -0.04 2.71 2.86 1iqqA1 ASP 147 HB3 0.29 0.14 -0.34 -0.04 2.70 2.74 1iqqA1 ASN 148 H -0.06 0.45 -0.14 -0.55 8.53 8.24 1iqqA1 ASN 148 HA -0.05 0.00 0.22 -0.75 4.76 4.17 1iqqA1 ASN 148 HB2 -0.02 -0.08 -0.19 -0.04 2.88 2.56 1iqqA1 ASN 148 HB3 -0.01 0.23 0.16 -0.04 2.79 3.12 1iqqA1 ASN 148 HD21 -0.02 -0.05 0.01 -0.04 7.03 6.92 1iqqA1 ASN 148 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.68 1iqqA1 LYS 149 H -0.09 0.53 -0.43 -0.55 8.42 7.87 1iqqA1 LYS 149 HA -0.03 -0.04 0.27 -0.75 4.32 3.76 1iqqA1 LYS 149 HB2 -0.08 0.12 -0.08 -0.04 1.87 1.79 1iqqA1 LYS 149 HB3 0.00 0.02 -0.54 -0.04 1.79 1.23 1iqqA1 LYS 149 HG2 0.08 0.18 -0.14 -0.04 1.46 1.53 1iqqA1 LYS 149 HG3 0.15 -0.07 -0.70 -0.04 1.46 0.80 1iqqA1 LYS 149 HD2 0.02 -0.20 -0.15 -0.04 1.69 1.31 1iqqA1 LYS 149 HD3 0.00 0.02 -0.27 -0.04 1.68 1.39 1iqqA1 LYS 149 HE2 0.01 -0.08 -0.03 -0.04 2.99 2.86 1iqqA1 LYS 149 HE3 0.05 0.09 -0.02 -0.04 2.99 3.07 1iqqA1 LYS 150 H -0.05 -0.00 0.16 -0.55 8.42 7.98 1iqqA1 LYS 150 HA -0.08 0.17 0.57 -0.75 4.32 4.22 1iqqA1 LYS 150 HB2 -0.05 -0.10 0.22 -0.04 1.87 1.90 1iqqA1 LYS 150 HB3 -0.05 0.10 0.09 -0.04 1.79 1.89 1iqqA1 LYS 150 HG2 -0.05 0.03 0.02 -0.04 1.46 1.42 1iqqA1 LYS 150 HG3 -0.04 -0.01 0.10 -0.04 1.46 1.47 1iqqA1 LYS 150 HD2 -0.04 -0.04 0.05 -0.04 1.69 1.62 1iqqA1 LYS 150 HD3 -0.04 0.03 0.03 -0.04 1.68 1.67 1iqqA1 LYS 150 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 1iqqA1 LYS 150 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 1iqqA1 PRO 151 HA -0.08 0.17 0.81 -0.51 4.44 4.84 1iqqA1 PRO 151 HB2 -0.12 -0.02 0.03 -0.04 2.28 2.12 1iqqA1 PRO 151 HB3 -0.15 0.04 0.07 -0.04 2.02 1.95 1iqqA1 PRO 151 HG2 -0.10 -0.06 -0.02 -0.04 2.03 1.81 1iqqA1 PRO 151 HG3 -0.14 0.01 0.05 -0.04 2.03 1.92 1iqqA1 PRO 151 HD2 -0.09 0.00 0.25 -0.04 3.68 3.81 1iqqA1 PRO 151 HD3 -0.12 0.34 0.25 -0.04 3.65 4.08 1iqqA1 LYS 152 H -0.08 0.44 0.31 -0.55 8.42 8.54 1iqqA1 LYS 152 HA -0.09 0.13 0.82 -0.75 4.32 4.42 1iqqA1 LYS 152 HB2 -0.09 0.10 -0.05 -0.04 1.87 1.80 1iqqA1 LYS 152 HB3 -0.10 -0.08 0.10 -0.04 1.79 1.67 1iqqA1 LYS 152 HG2 -0.26 -0.05 -0.29 -0.04 1.46 0.82 1iqqA1 LYS 152 HG3 -0.30 -0.07 0.03 -0.04 1.46 1.08 1iqqA1 LYS 152 HD2 -0.17 0.21 -0.18 -0.04 1.69 1.50 1iqqA1 LYS 152 HD3 -0.15 -0.08 -0.10 -0.04 1.68 1.31 1iqqA1 LYS 152 HE2 -1.03 -0.09 -0.09 -0.04 2.99 1.74 1iqqA1 LYS 152 HE3 -1.25 -0.13 0.02 -0.04 2.99 1.58 1iqqA1 LEU 153 H -0.06 0.18 0.16 -0.55 8.37 8.11 1iqqA1 LEU 153 HA -0.02 0.30 1.07 -0.75 4.35 4.95 1iqqA1 LEU 153 HB2 -0.04 -0.03 0.07 -0.04 1.64 1.61 1iqqA1 LEU 153 HB3 -0.00 0.01 -0.09 -0.04 1.64 1.51 1iqqA1 LEU 153 HG -0.07 0.06 0.01 -0.04 1.64 1.60 1iqqA1 LEU 153 HD13 -0.10 0.02 -0.36 -0.04 0.93 0.45 1iqqA1 LEU 153 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 1iqqA1 LYS 154 H 0.08 0.61 0.40 -0.55 8.42 8.96 1iqqA1 LYS 154 HA 0.35 0.32 0.97 -0.75 4.32 5.21 1iqqA1 LYS 154 HB2 0.31 0.00 -0.05 -0.04 1.87 2.09 1iqqA1 LYS 154 HB3 0.11 -0.20 0.17 -0.04 1.79 1.82 1iqqA1 LYS 154 HG2 0.08 0.11 -0.17 -0.04 1.46 1.43 1iqqA1 LYS 154 HG3 0.07 0.05 0.14 -0.04 1.46 1.68 1iqqA1 LYS 154 HD2 0.04 -0.03 -0.06 -0.04 1.69 1.60 1iqqA1 LYS 154 HD3 -0.02 -0.06 -0.10 -0.04 1.68 1.46 1iqqA1 LYS 154 HE2 -0.13 0.05 -0.05 -0.04 2.99 2.83 1iqqA1 LYS 154 HE3 -0.64 -0.02 0.00 -0.04 2.99 2.29 1iqqA1 CYS 155 H 0.12 0.72 0.16 -0.55 8.50 8.96 1iqqA1 CYS 155 HA 0.07 0.08 1.00 -0.75 4.58 4.97 1iqqA1 CYS 155 HB2 0.03 0.17 -0.39 -0.04 2.97 2.74 1iqqA1 CYS 155 HB3 0.04 0.02 -0.04 -0.04 2.97 2.95 1iqqA1 GLN 156 H 0.06 0.52 0.33 -0.55 8.47 8.82 1iqqA1 GLN 156 HA 0.06 0.30 0.72 -0.75 4.36 4.70 1iqqA1 GLN 156 HB2 0.06 0.05 0.07 -0.04 2.15 2.28 1iqqA1 GLN 156 HB3 0.08 0.00 -0.08 -0.04 2.02 1.98 1iqqA1 GLN 156 HG2 0.06 -0.01 -0.03 -0.04 2.40 2.38 1iqqA1 GLN 156 HG3 0.05 -0.02 -0.22 -0.04 2.39 2.15 1iqqA1 GLN 156 HE21 0.02 0.43 -0.18 -0.04 6.97 7.21 1iqqA1 GLN 156 HE22 0.04 -0.12 -0.14 -0.04 7.69 7.43 1iqqA1 LYS 157 H 0.03 0.21 0.21 -0.55 8.42 8.31 1iqqA1 LYS 157 HA 0.03 0.22 1.12 -0.75 4.32 4.94 1iqqA1 LYS 157 HB2 0.03 0.02 0.01 -0.04 1.87 1.88 1iqqA1 LYS 157 HB3 0.01 -0.05 0.11 -0.04 1.79 1.82 1iqqA1 LYS 157 HG2 0.02 -0.01 -0.32 -0.04 1.46 1.10 1iqqA1 LYS 157 HG3 0.02 0.01 -0.30 -0.04 1.46 1.15 1iqqA1 LYS 157 HD2 0.03 -0.03 -0.10 -0.04 1.69 1.55 1iqqA1 LYS 157 HD3 0.02 -0.06 -0.05 -0.04 1.68 1.55 1iqqA1 LYS 157 HE2 0.01 0.13 -0.01 -0.04 2.99 3.09 1iqqA1 LYS 157 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 1iqqA1 LYS 158 H 0.02 0.90 0.18 -0.55 8.42 8.97 1iqqA1 LYS 158 HA 0.02 0.12 0.84 -0.75 4.32 4.54 1iqqA1 LYS 158 HB2 0.02 -0.06 0.22 -0.04 1.87 2.01 1iqqA1 LYS 158 HB3 0.02 -0.03 0.05 -0.04 1.79 1.78 1iqqA1 LYS 158 HG2 0.03 -0.01 -0.30 -0.04 1.46 1.14 1iqqA1 LYS 158 HG3 0.02 -0.03 -0.07 -0.04 1.46 1.34 1iqqA1 LYS 158 HD2 0.03 0.08 -0.22 -0.04 1.69 1.54 1iqqA1 LYS 158 HD3 0.03 0.11 -0.10 -0.04 1.68 1.68 1iqqA1 LYS 158 HE2 0.02 -0.08 0.01 -0.04 2.99 2.90 1iqqA1 LYS 158 HE3 0.02 -0.11 0.04 -0.04 2.99 2.89 1iqqA1 GLY 159 H 0.01 0.16 0.07 -0.55 8.43 8.13 1iqqA1 GLY 159 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 1iqqA1 GLY 159 HA3 0.01 0.02 0.52 -0.51 4.01 4.05 1iqqA1 THR 160 H 0.01 0.11 0.22 -0.55 8.28 8.07 1iqqA1 THR 160 HA 0.01 0.18 0.70 -0.75 4.39 4.53 1iqqA1 THR 160 HB 0.01 0.01 0.18 -0.04 4.32 4.48 1iqqA1 THR 160 HG23 0.01 -0.01 0.01 -0.04 1.22 1.18 1iqqA1 THR 161 H 0.02 0.60 -0.23 -0.55 8.28 8.11 1iqqA1 THR 161 HA 0.02 0.16 0.90 -0.75 4.39 4.72 1iqqA1 THR 161 HB 0.02 -0.06 -0.01 -0.04 4.32 4.23 1iqqA1 THR 161 HG23 0.02 -0.02 0.16 -0.04 1.22 1.33 1iqqA1 THR 162 H 0.03 0.25 0.22 -0.55 8.28 8.23 1iqqA1 THR 162 HA 0.03 0.26 0.99 -0.75 4.39 4.92 1iqqA1 THR 162 HB 0.02 0.09 0.24 -0.04 4.32 4.63 1iqqA1 THR 162 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.04 1iqqA1 GLU 163 H 0.05 0.69 0.33 -0.55 8.60 9.12 1iqqA1 GLU 163 HA 0.07 0.07 1.04 -0.75 4.29 4.72 1iqqA1 GLU 163 HB2 0.12 0.10 0.05 -0.04 2.09 2.32 1iqqA1 GLU 163 HB3 0.07 -0.05 -0.01 -0.04 1.99 1.96 1iqqA1 GLU 163 HG2 0.05 0.11 0.09 -0.04 2.34 2.56 1iqqA1 GLU 163 HG3 0.07 -0.01 -0.13 -0.04 2.34 2.22 1iqqA1 LEU 164 H 0.10 0.51 0.17 -0.55 8.37 8.60 1iqqA1 LEU 164 HA 0.06 0.08 0.60 -0.75 4.35 4.34 1iqqA1 LEU 164 HB2 0.03 -0.01 -0.03 -0.04 1.64 1.58 1iqqA1 LEU 164 HB3 0.08 -0.01 0.08 -0.04 1.64 1.76 1iqqA1 LEU 164 HG 0.14 -0.03 -0.34 -0.04 1.64 1.37 1iqqA1 LEU 164 HD13 0.00 0.03 -0.04 -0.04 0.93 0.88 1iqqA1 LEU 164 HD23 -0.26 -0.02 -0.15 -0.04 0.89 0.43 1iqqA1 VAL 165 H 0.09 0.61 0.43 -0.55 8.24 8.82 1iqqA1 VAL 165 HA 0.08 0.12 1.00 -0.75 4.13 4.58 1iqqA1 VAL 165 HB 0.06 0.04 -0.11 -0.04 2.12 2.07 1iqqA1 VAL 165 HG13 0.02 -0.03 -0.18 -0.04 0.97 0.74 1iqqA1 VAL 165 HG23 0.07 0.04 -0.35 -0.04 0.95 0.67 1iqqA1 GLU 166 H 0.09 0.46 0.39 -0.55 8.60 9.00 1iqqA1 GLU 166 HA 0.19 0.26 1.23 -0.75 4.29 5.22 1iqqA1 GLU 166 HB2 0.02 -0.07 0.02 -0.04 2.09 2.02 1iqqA1 GLU 166 HB3 -0.04 0.06 0.02 -0.04 1.99 1.99 1iqqA1 GLU 166 HG2 -0.07 0.04 -0.10 -0.04 2.34 2.17 1iqqA1 GLU 166 HG3 -0.03 -0.09 -0.34 -0.04 2.34 1.84 1iqqA1 ILE 167 H 0.08 0.59 0.33 -0.55 8.25 8.70 1iqqA1 ILE 167 HA -0.08 0.25 0.89 -0.75 4.18 4.49 1iqqA1 ILE 167 HB -0.41 -0.08 0.08 -0.04 1.89 1.44 1iqqA1 ILE 167 HG12 -0.14 0.05 0.01 -0.04 1.49 1.37 1iqqA1 ILE 167 HG13 -0.05 -0.07 -0.44 -0.04 1.21 0.61 1iqqA1 ILE 167 HG23 -0.24 0.01 -0.17 -0.04 0.93 0.49 1iqqA1 ILE 167 HD13 -0.46 -0.01 -0.12 -0.04 0.88 0.25 1iqqA1 THR 168 H -0.11 0.68 0.33 -0.55 8.28 8.64 1iqqA1 THR 168 HA -0.15 0.29 1.12 -0.75 4.39 4.89 1iqqA1 THR 168 HB -0.09 -0.06 0.16 -0.04 4.32 4.30 1iqqA1 THR 168 HG23 -0.04 -0.01 -0.34 -0.04 1.22 0.78 1iqqA1 LEU 169 H -0.02 0.66 0.33 -0.55 8.37 8.80 1iqqA1 LEU 169 HA -0.04 0.13 0.84 -0.75 4.35 4.53 1iqqA1 LEU 169 HB2 0.29 -0.05 0.12 -0.04 1.64 1.96 1iqqA1 LEU 169 HB3 0.04 0.07 0.03 -0.04 1.64 1.74 1iqqA1 LEU 169 HG -0.09 -0.03 -0.03 -0.04 1.64 1.45 1iqqA1 LEU 169 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 1iqqA1 LEU 169 HD23 -0.22 0.02 -0.16 -0.04 0.89 0.49 1iqqA1 CYS 170 H 0.12 0.26 0.15 -0.55 8.50 8.47 1iqqA1 CYS 170 HA 0.29 0.29 1.02 -0.75 4.58 5.42 1iqqA1 CYS 170 HB2 0.11 0.15 -0.13 -0.04 2.97 3.07 1iqqA1 CYS 170 HB3 0.28 0.03 -0.05 -0.04 2.97 3.20 1iqqA1 SER 171 H 0.39 0.58 0.37 -0.55 8.46 9.26 1iqqA1 SER 171 HA 0.21 0.05 0.82 -0.75 4.49 4.82 1iqqA1 SER 171 HB2 0.03 -0.09 -0.08 -0.04 3.95 3.77 1iqqA1 SER 171 HB3 0.03 0.06 -0.27 -0.04 3.93 3.71 1iqqA1 ASP 172 H 0.15 0.59 0.23 -0.55 8.40 8.82 1iqqA1 ASP 172 HA 0.19 0.21 0.66 -0.75 4.63 4.94 1iqqA1 ASP 172 HB2 0.10 -0.02 0.22 -0.04 2.71 2.97 1iqqA1 ASP 172 HB3 0.12 0.13 0.09 -0.04 2.70 3.00 1iqqA1 LYS 173 H 0.09 0.19 0.23 -0.55 8.42 8.37 1iqqA1 LYS 173 HA 0.11 0.12 0.23 -0.75 4.32 4.02 1iqqA1 LYS 173 HB2 -0.08 0.22 0.21 -0.04 1.87 2.18 1iqqA1 LYS 173 HB3 -0.02 -0.12 0.10 -0.04 1.79 1.71 1iqqA1 LYS 173 HG2 -0.20 -0.07 -0.09 -0.04 1.46 1.06 1iqqA1 LYS 173 HG3 -0.90 0.05 -0.11 -0.04 1.46 0.46 1iqqA1 LYS 173 HD2 -0.30 0.06 0.14 -0.04 1.69 1.54 1iqqA1 LYS 173 HD3 -0.17 -0.14 0.04 -0.04 1.68 1.37 1iqqA1 LYS 173 HE2 -0.26 -0.13 0.02 -0.04 2.99 2.57 1iqqA1 LYS 173 HE3 -0.98 0.11 0.02 -0.04 2.99 2.09 1iqqA1 SER 174 H 0.14 -0.03 -0.28 -0.55 8.46 7.74 1iqqA1 SER 174 HA 0.21 0.22 0.62 -0.75 4.49 4.79 1iqqA1 SER 174 HB2 0.05 0.06 0.07 -0.04 3.95 4.09 1iqqA1 SER 174 HB3 0.08 0.02 0.04 -0.04 3.93 4.03 1iqqA1 GLY 175 H 0.28 0.43 -0.41 -0.55 8.43 8.18 1iqqA1 GLY 175 HA2 0.09 0.03 0.18 -0.51 4.01 3.80 1iqqA1 GLY 175 HA3 -0.12 0.13 0.41 -0.51 4.01 3.91 1iqqA1 GLU 176 H -0.04 -0.10 -0.37 -0.55 8.60 7.54 1iqqA1 GLU 176 HA -0.25 0.26 0.70 -0.75 4.29 4.25 1iqqA1 GLU 176 HB2 -0.32 0.02 0.03 -0.04 2.09 1.78 1iqqA1 GLU 176 HB3 -0.15 0.06 -0.10 -0.04 1.99 1.77 1iqqA1 GLU 176 HG2 -0.09 -0.14 -0.06 -0.04 2.34 2.01 1iqqA1 GLU 176 HG3 -0.90 0.04 -0.29 -0.04 2.34 1.15 1iqqA1 HIS 177 H -0.04 -0.01 0.00 -0.55 8.41 7.82 1iqqA1 HIS 177 HA -0.14 0.22 0.77 -0.75 4.63 4.73 1iqqA1 HIS 177 HB2 0.00 -0.13 0.06 -0.04 3.26 3.15 1iqqA1 HIS 177 HB3 0.01 0.16 0.06 -0.04 3.20 3.39 1iqqA1 HIS 177 HD2 -0.01 0.05 0.07 -0.04 6.97 7.03 1iqqA1 HIS 177 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.63 1iqqA1 PHE 178 H 0.07 0.14 0.08 -0.55 8.34 8.08 1iqqA1 PHE 178 HA 0.08 0.17 0.78 -0.75 4.62 4.89 1iqqA1 PHE 178 HB2 0.04 -0.05 0.04 -0.04 3.15 3.13 1iqqA1 PHE 178 HB3 0.03 0.12 0.06 -0.04 3.06 3.22 1iqqA1 PHE 178 HD2 0.04 0.09 -0.12 -0.04 7.28 7.24 1iqqA1 PHE 178 HE2 0.02 -0.00 -0.06 -0.04 7.38 7.30 1iqqA1 PHE 178 HZ -0.00 0.07 -0.03 -0.04 7.32 7.32 1iqqA1 ILE 179 H 0.24 0.66 0.07 -0.55 8.25 8.66 1iqqA1 ILE 179 HA 0.07 0.13 0.60 -0.75 4.18 4.23 1iqqA1 ILE 179 HB -0.02 -0.01 0.04 -0.04 1.89 1.86 1iqqA1 ILE 179 HG12 0.14 -0.12 -0.52 -0.04 1.49 0.95 1iqqA1 ILE 179 HG13 -0.01 0.16 -0.55 -0.04 1.21 0.76 1iqqA1 ILE 179 HG23 0.07 -0.02 -0.23 -0.04 0.93 0.71 1iqqA1 ILE 179 HD13 -0.14 -0.02 -0.17 -0.04 0.88 0.51 1iqqA1 ASP 180 H -0.02 0.08 0.08 -0.55 8.40 7.99 1iqqA1 ASP 180 HA -0.03 0.04 0.63 -0.75 4.63 4.52 1iqqA1 ASP 180 HB2 -0.06 -0.04 0.05 -0.04 2.71 2.62 1iqqA1 ASP 180 HB3 -0.06 0.13 -0.01 -0.04 2.70 2.72 1iqqA1 CYS 181 H -0.05 0.62 0.25 -0.55 8.50 8.77 1iqqA1 CYS 181 HA -0.07 0.07 0.44 -0.75 4.58 4.27 1iqqA1 CYS 181 HB2 -0.05 0.01 -0.08 -0.04 2.97 2.81 1iqqA1 CYS 181 HB3 -0.02 0.09 -0.10 -0.04 2.97 2.90 1iqqA1 PRO 182 HA -0.23 0.04 0.52 -0.51 4.44 4.26 1iqqA1 PRO 182 HB2 -0.90 0.02 0.09 -0.04 2.28 1.45 1iqqA1 PRO 182 HB3 -0.37 -0.00 0.05 -0.04 2.02 1.65 1iqqA1 PRO 182 HG2 -0.26 0.07 -0.07 -0.04 2.03 1.73 1iqqA1 PRO 182 HG3 -0.62 -0.01 -0.02 -0.04 2.03 1.33 1iqqA1 PRO 182 HD2 -0.15 0.04 0.12 -0.04 3.68 3.65 1iqqA1 PRO 182 HD3 -0.48 0.29 0.18 -0.04 3.65 3.60 1iqqA1 HIS 183 H -0.16 0.04 0.10 -0.55 8.41 7.85 1iqqA1 HIS 183 HA 0.02 0.01 0.38 -0.75 4.63 4.28 1iqqA1 HIS 183 HB2 0.05 0.14 -0.13 -0.04 3.26 3.28 1iqqA1 HIS 183 HB3 0.05 -0.05 0.05 -0.04 3.20 3.22 1iqqA1 HIS 183 HD2 0.16 0.04 -0.13 -0.04 6.97 7.00 1iqqA1 HIS 183 HE1 0.03 -0.05 0.07 -0.04 7.75 7.76 1iqqA1 PRO 184 HA -0.18 0.05 0.45 -0.51 4.44 4.26 1iqqA1 PRO 184 HB2 0.06 0.11 -0.00 -0.04 2.28 2.41 1iqqA1 PRO 184 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 1iqqA1 PRO 184 HG2 0.06 -0.02 0.00 -0.04 2.03 2.03 1iqqA1 PRO 184 HG3 0.02 0.03 0.02 -0.04 2.03 2.05 1iqqA1 PRO 184 HD2 0.03 -0.08 0.10 -0.04 3.68 3.69 1iqqA1 PRO 184 HD3 -0.03 0.28 -0.24 -0.04 3.65 3.62 1iqqA1 PHE 185 H -0.17 0.10 0.15 -0.55 8.34 7.87 1iqqA1 PHE 185 HA 0.13 0.07 0.53 -0.75 4.62 4.60 1iqqA1 PHE 185 HB2 0.21 -0.01 0.04 -0.04 3.15 3.35 1iqqA1 PHE 185 HB3 0.20 -0.02 -0.00 -0.04 3.06 3.19 1iqqA1 PHE 185 HD2 0.13 0.08 0.04 -0.04 7.28 7.49 1iqqA1 PHE 185 HE2 0.09 -0.02 -0.05 -0.04 7.38 7.36 1iqqA1 PHE 185 HZ 0.04 -0.02 -0.06 -0.04 7.32 7.23 1iqqA1 GLU 186 H 0.24 0.07 0.16 -0.55 8.60 8.52 1iqqA1 GLU 186 HA 0.06 0.19 0.62 -0.75 4.29 4.40 1iqqA1 GLU 186 HB2 0.04 -0.09 0.07 -0.04 2.09 2.07 1iqqA1 GLU 186 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.00 1iqqA1 GLU 186 HG2 0.07 0.08 0.01 -0.04 2.34 2.46 1iqqA1 GLU 186 HG3 0.11 0.03 0.06 -0.04 2.34 2.50 1iqqA1 PRO 187 HA -1.72 0.14 0.21 -0.51 4.44 2.56 1iqqA1 PRO 187 HB2 -0.30 -0.00 0.01 -0.04 2.28 1.94 1iqqA1 PRO 187 HB3 -0.70 0.03 0.05 -0.04 2.02 1.36 1iqqA1 PRO 187 HG2 -0.17 0.02 0.07 -0.04 2.03 1.91 1iqqA1 PRO 187 HG3 -0.42 0.09 0.05 -0.04 2.03 1.71 1iqqA1 PRO 187 HD2 -0.12 0.06 0.18 -0.04 3.68 3.75 1iqqA1 PRO 187 HD3 -0.07 0.19 0.23 -0.04 3.65 3.96 1iqqA1 ILE 188 H -0.14 0.04 -0.27 -0.55 8.25 7.33 1iqqA1 ILE 188 HA -0.09 0.11 0.47 -0.75 4.18 3.91 1iqqA1 ILE 188 HB -0.06 -0.04 0.05 -0.04 1.89 1.81 1iqqA1 ILE 188 HG12 -0.03 -0.03 -0.00 -0.04 1.49 1.39 1iqqA1 ILE 188 HG13 -0.04 0.01 -0.03 -0.04 1.21 1.11 1iqqA1 ILE 188 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.70 1iqqA1 ILE 188 HD13 -0.04 0.01 0.05 -0.04 0.88 0.86 1iqqA1 SER 189 H -0.06 0.36 -0.30 -0.55 8.46 7.92 1iqqA1 SER 189 HA -0.09 0.11 0.46 -0.75 4.49 4.22 1iqqA1 SER 189 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.98 1iqqA1 SER 189 HB3 0.04 0.16 0.12 -0.04 3.93 4.21 1iqqA1 PRO 190 HA -0.07 0.17 0.55 -0.51 4.44 4.58 1iqqA1 PRO 190 HB2 -0.18 0.03 0.14 -0.04 2.28 2.24 1iqqA1 PRO 190 HB3 -0.11 0.03 0.16 -0.04 2.02 2.06 1iqqA1 PRO 190 HG2 -0.68 0.02 0.08 -0.04 2.03 1.41 1iqqA1 PRO 190 HG3 -0.21 0.03 0.11 -0.04 2.03 1.92 1iqqA1 PRO 190 HD2 -0.24 0.02 0.26 -0.04 3.68 3.68 1iqqA1 PRO 190 HD3 -0.13 0.21 0.21 -0.04 3.65 3.90 1iqqA1 HIS 191 H -0.41 -0.04 -0.37 -0.55 8.41 7.05 1iqqA1 HIS 191 HA -0.10 0.44 0.78 -0.75 4.63 4.99 1iqqA1 HIS 191 HB2 -0.96 -0.05 0.03 -0.04 3.26 2.24 1iqqA1 HIS 191 HB3 -0.65 -0.03 0.16 -0.04 3.20 2.64 1iqqA1 HIS 191 HD2 -0.08 0.16 -0.05 -0.04 6.97 6.95 1iqqA1 HIS 191 HE1 -0.05 -0.01 -0.00 -0.04 7.75 7.64 1iqqA1 TYR 192 H 0.11 0.33 -0.38 -0.55 8.29 7.80 1iqqA1 TYR 192 HA 0.22 -0.01 0.32 -0.75 4.56 4.34 1iqqA1 TYR 192 HB2 0.10 0.05 -0.18 -0.04 3.06 2.99 1iqqA1 TYR 192 HB3 0.03 0.29 -0.01 -0.04 2.98 3.25 1iqqA1 TYR 192 HD2 0.08 0.09 -0.32 -0.04 7.15 6.96 1iqqA1 TYR 192 HE2 0.04 -0.07 -0.10 -0.04 6.85 6.67 1iqqA1 CYS 193 H -0.25 0.13 0.09 -0.55 8.50 7.93 1iqqA1 CYS 193 HA -0.14 0.21 0.74 -0.75 4.58 4.64 1iqqA1 CYS 193 HB2 -0.18 -0.04 0.06 -0.04 2.97 2.76 1iqqA1 CYS 193 HB3 -0.14 0.05 -0.13 -0.04 2.97 2.71 1iqqA1 PRO 194 HA -0.13 0.08 0.42 -0.51 4.44 4.30 1iqqA1 PRO 194 HB2 0.05 -0.11 0.05 -0.04 2.28 2.23 1iqqA1 PRO 194 HB3 0.14 0.07 0.04 -0.04 2.02 2.22 1iqqA1 PRO 194 HG2 -0.01 0.11 -0.12 -0.04 2.03 1.97 1iqqA1 PRO 194 HG3 0.02 0.06 -0.01 -0.04 2.03 2.07 1iqqA1 PRO 194 HD2 -0.07 0.02 0.08 -0.04 3.68 3.66 1iqqA1 PRO 194 HD3 -0.02 0.34 0.12 -0.04 3.65 4.04 1iqqA1 THR 195 H 0.05 0.13 0.15 -0.55 8.28 8.06 1iqqA1 THR 195 HA -0.03 0.09 0.33 -0.75 4.39 4.02 1iqqA1 THR 195 HB 0.01 -0.05 0.13 -0.04 4.32 4.37 1iqqA1 THR 195 HG23 0.06 0.02 0.06 -0.04 1.22 1.32 1iqqA1 ASN 196 H 0.01 0.25 -0.17 -0.55 8.53 8.06 1iqqA1 ASN 196 HA -0.00 0.05 0.92 -0.75 4.76 4.98 1iqqA1 ASN 196 HB2 0.01 -0.02 -0.26 -0.04 2.88 2.57 1iqqA1 ASN 196 HB3 0.01 0.04 -0.05 -0.04 2.79 2.76 1iqqA1 ASN 196 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 1iqqA1 ASN 196 HD22 0.01 0.02 -0.04 -0.04 7.74 7.68 1iqqA1 ASN 197 H 0.01 0.11 0.01 -0.55 8.53 8.11 1iqqA1 ASN 197 HA 0.01 -0.05 0.27 -0.75 4.76 4.23 1iqqA1 ASN 197 HB2 0.02 0.17 -0.21 -0.04 2.88 2.82 1iqqA1 ASN 197 HB3 0.02 0.03 0.21 -0.04 2.79 3.00 1iqqA1 ASN 197 HD21 0.01 -0.00 -0.07 -0.04 7.03 6.93 1iqqA1 ASN 197 HD22 0.02 0.05 -0.14 -0.04 7.74 7.62 1iqqA1 ILE 198 H 0.01 0.52 0.03 -0.55 8.25 8.26 1iqqA1 ILE 198 HA 0.02 0.24 0.72 -0.75 4.18 4.40 1iqqA1 ILE 198 HB 0.00 -0.06 -0.06 -0.04 1.89 1.73 1iqqA1 ILE 198 HG12 -0.02 0.04 -0.18 -0.04 1.49 1.28 1iqqA1 ILE 198 HG13 -0.02 -0.01 -0.37 -0.04 1.21 0.76 1iqqA1 ILE 198 HG23 0.02 -0.00 -0.34 -0.04 0.93 0.57 1iqqA1 ILE 198 HD13 -0.06 0.03 -0.20 -0.04 0.88 0.61 1iqqA1 LYS 199 H 0.05 0.80 0.37 -0.55 8.42 9.08 1iqqA1 LYS 199 HA 0.05 0.29 0.61 -0.75 4.32 4.51 1iqqA1 LYS 199 HB2 0.04 0.01 -0.01 -0.04 1.87 1.86 1iqqA1 LYS 199 HB3 0.06 -0.00 0.14 -0.04 1.79 1.94 1iqqA1 LYS 199 HG2 0.06 -0.12 -0.37 -0.04 1.46 0.99 1iqqA1 LYS 199 HG3 0.03 0.06 -0.28 -0.04 1.46 1.22 1iqqA1 LYS 199 HD2 0.02 0.02 -0.08 -0.04 1.69 1.61 1iqqA1 LYS 199 HD3 0.04 0.00 -0.11 -0.04 1.68 1.57 1iqqA1 LYS 199 HE2 0.04 -0.06 -0.10 -0.04 2.99 2.83 1iqqA1 LYS 199 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 1iqqA1 TYR 200 H 0.08 0.72 0.14 -0.55 8.29 8.68 1iqqA1 TYR 200 HA -0.05 0.15 0.16 -0.75 4.56 4.07 1iqqA1 TYR 200 HB2 -0.07 0.08 -0.06 -0.04 3.06 2.97 1iqqA1 TYR 200 HB3 -0.05 0.04 -0.09 -0.04 2.98 2.84 1iqqA1 TYR 200 HD2 -0.38 0.05 -0.10 -0.04 7.15 6.68 1iqqA1 TYR 200 HE2 -0.70 0.04 -0.33 -0.04 6.85 5.82