============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 3 0.840 2.650 -8.571 19.732 -99.200 -91.000 TYR 8 0.840 8.704 -13.229 20.763 -99.200 -91.000 HIS 20 0.900 -2.898 22.301 30.646 -99.200 -91.000 PHE 21 1.000 4.026 20.263 32.097 -99.200 -91.000 HIS 23 0.900 5.467 29.622 22.360 -99.200 -91.000 TYR 38 0.840 1.023 -2.631 32.657 -99.200 -91.000 TRP 49 1.040 13.284 -11.843 22.958 -99.200 -91.000 TRP6 49 1.020 12.373 -9.794 22.184 -99.200 -91.000 TYR 77 0.840 7.740 -8.808 30.460 -99.200 -91.000 TYR 84 0.840 14.973 -18.708 29.676 -99.200 -91.000 TYR 136 0.840 22.613 -20.329 39.868 -99.200 -91.000 PHE 142 1.000 23.278 0.457 36.081 -99.200 -91.000 HIS 151 0.900 15.645 1.697 25.083 -99.200 -91.000 TRP 160 1.040 12.520 8.520 10.858 -99.200 -91.000 TRP6 160 1.020 13.691 10.576 10.829 -99.200 -91.000 PHE 191 1.000 15.039 5.812 11.291 -99.200 -91.000 HIS 222 0.900 18.574 10.606 42.533 -99.200 -91.000 PHE 231 1.000 27.255 3.365 37.736 -99.200 -91.000 PHE 287 1.000 16.330 23.732 22.059 -99.200 -91.000 TYR 303 0.840 7.214 5.629 40.274 -99.200 -91.000 PHE 309 1.000 0.242 8.901 43.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iqgX1 ALA 2 HA -0.13 -0.05 0.11 -0.75 4.34 3.51 3iqgX1 ALA 2 HB3 -0.22 -0.03 -0.01 -0.04 1.41 1.12 3iqgX1 ILE 3 H -0.18 0.14 0.05 -0.55 8.25 7.71 3iqgX1 ILE 3 HA -0.17 0.17 0.87 -0.75 4.18 4.29 3iqgX1 ILE 3 HB -0.07 -0.04 0.08 -0.04 1.89 1.81 3iqgX1 ILE 3 HG12 -0.04 0.05 -0.05 -0.04 1.49 1.41 3iqgX1 ILE 3 HG13 -0.08 -0.05 -0.27 -0.04 1.21 0.77 3iqgX1 ILE 3 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.73 3iqgX1 ILE 3 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 3iqgX1 TYR 4 H -0.06 0.17 0.00 -0.55 8.29 7.85 3iqgX1 TYR 4 HA 0.02 0.06 0.49 -0.75 4.56 4.38 3iqgX1 TYR 4 HB2 0.10 -0.01 -0.02 -0.04 3.06 3.09 3iqgX1 TYR 4 HB3 0.21 -0.01 -0.04 -0.04 2.98 3.10 3iqgX1 TYR 4 HD2 0.08 -0.06 -0.09 -0.04 7.15 7.04 3iqgX1 TYR 4 HE2 0.05 0.01 -0.06 -0.04 6.85 6.81 3iqgX1 ALA 5 H 0.08 0.11 0.18 -0.55 8.40 8.22 3iqgX1 ALA 5 HA 0.07 0.11 0.38 -0.75 4.34 4.14 3iqgX1 ALA 5 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 3iqgX1 ASP 6 H 0.50 0.09 -0.07 -0.55 8.40 8.38 3iqgX1 ASP 6 HA 0.18 0.22 0.27 -0.75 4.63 4.53 3iqgX1 ASP 6 HB2 0.14 0.00 0.22 -0.04 2.71 3.03 3iqgX1 ASP 6 HB3 0.18 0.24 0.08 -0.04 2.70 3.16 3iqgX1 ASN 7 H 0.15 0.26 0.12 -0.55 8.53 8.52 3iqgX1 ASN 7 HA 0.10 0.12 0.27 -0.75 4.76 4.50 3iqgX1 ASN 7 HB2 0.11 0.07 0.13 -0.04 2.88 3.15 3iqgX1 ASN 7 HB3 0.22 0.01 -0.00 -0.04 2.79 2.97 3iqgX1 ASN 7 HD21 -0.17 0.10 0.04 -0.04 7.03 6.96 3iqgX1 ASN 7 HD22 -0.07 0.01 -0.03 -0.04 7.74 7.61 3iqgX1 SER 8 H 0.15 0.13 -0.23 -0.55 8.46 7.97 3iqgX1 SER 8 HA 0.22 0.04 0.45 -0.75 4.49 4.44 3iqgX1 SER 8 HB2 -0.36 -0.05 0.05 -0.04 3.95 3.55 3iqgX1 SER 8 HB3 -0.13 0.03 0.04 -0.04 3.93 3.83 3iqgX1 TYR 9 H 0.23 0.30 -0.29 -0.55 8.29 7.98 3iqgX1 TYR 9 HA 0.45 0.09 0.49 -0.75 4.56 4.85 3iqgX1 TYR 9 HB2 0.25 0.02 0.09 -0.04 3.06 3.38 3iqgX1 TYR 9 HB3 0.24 0.06 0.11 -0.04 2.98 3.35 3iqgX1 TYR 9 HD2 -0.06 -0.08 0.04 -0.04 7.15 7.01 3iqgX1 TYR 9 HE2 -0.37 0.04 -0.04 -0.04 6.85 6.44 3iqgX1 SER 10 H -0.06 0.29 -0.51 -0.55 8.46 7.63 3iqgX1 SER 10 HA -1.35 0.16 0.43 -0.75 4.49 2.97 3iqgX1 SER 10 HB2 -0.34 0.02 0.08 -0.04 3.95 3.68 3iqgX1 SER 10 HB3 -0.27 -0.07 0.03 -0.04 3.93 3.58 3iqgX1 ILE 11 H -0.02 0.18 -0.47 -0.55 8.25 7.39 3iqgX1 ILE 11 HA -0.10 -0.07 0.34 -0.75 4.18 3.59 3iqgX1 ILE 11 HB -0.03 -0.15 -0.02 -0.04 1.89 1.65 3iqgX1 ILE 11 HG12 0.21 0.23 0.04 -0.04 1.49 1.94 3iqgX1 ILE 11 HG13 0.11 0.04 -0.11 -0.04 1.21 1.22 3iqgX1 ILE 11 HG23 -0.05 0.01 -0.03 -0.04 0.93 0.81 3iqgX1 ILE 11 HD13 0.05 -0.04 0.04 -0.04 0.88 0.89 3iqgX1 GLY 12 H -0.05 0.02 0.17 -0.55 8.43 8.02 3iqgX1 GLY 12 HA2 0.00 -0.10 0.28 -0.51 4.01 3.68 3iqgX1 GLY 12 HA3 0.02 0.01 0.21 -0.51 4.01 3.74 3iqgX1 ASN 13 H 0.04 0.05 0.12 -0.55 8.53 8.20 3iqgX1 ASN 13 HA 0.04 -0.01 0.29 -0.75 4.76 4.33 3iqgX1 ASN 13 HB2 0.04 0.21 0.10 -0.04 2.88 3.19 3iqgX1 ASN 13 HB3 0.05 -0.02 0.19 -0.04 2.79 2.97 3iqgX1 ASN 13 HD21 0.07 0.01 0.01 -0.04 7.03 7.08 3iqgX1 ASN 13 HD22 0.06 -0.01 0.05 -0.04 7.74 7.79 3iqgX1 THR 14 H 0.02 -0.10 -0.16 -0.55 8.28 7.50 3iqgX1 THR 14 HA 0.01 0.24 0.39 -0.75 4.39 4.28 3iqgX1 THR 14 HB 0.01 0.11 -0.15 -0.04 4.32 4.25 3iqgX1 THR 14 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.03 3iqgX1 PRO 15 HA 0.01 0.16 0.47 -0.51 4.44 4.56 3iqgX1 PRO 15 HB2 0.01 0.09 -0.10 -0.04 2.28 2.23 3iqgX1 PRO 15 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 3iqgX1 PRO 15 HG2 0.01 -0.09 0.05 -0.04 2.03 1.96 3iqgX1 PRO 15 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 3iqgX1 PRO 15 HD2 0.01 0.06 0.26 -0.04 3.68 3.98 3iqgX1 PRO 15 HD3 0.01 0.24 0.25 -0.04 3.65 4.12 3iqgX1 LEU 16 H -0.00 0.21 0.18 -0.55 8.37 8.21 3iqgX1 LEU 16 HA -0.01 0.33 0.97 -0.75 4.35 4.89 3iqgX1 LEU 16 HB2 -0.02 0.05 0.07 -0.04 1.64 1.70 3iqgX1 LEU 16 HB3 -0.02 -0.03 -0.12 -0.04 1.64 1.43 3iqgX1 LEU 16 HG -0.01 0.03 -0.09 -0.04 1.64 1.54 3iqgX1 LEU 16 HD13 -0.03 0.02 -0.17 -0.04 0.93 0.72 3iqgX1 LEU 16 HD23 -0.00 -0.02 -0.24 -0.04 0.89 0.58 3iqgX1 VAL 17 H -0.01 0.56 0.30 -0.55 8.24 8.53 3iqgX1 VAL 17 HA -0.01 0.19 0.87 -0.75 4.13 4.43 3iqgX1 VAL 17 HB -0.01 -0.11 0.05 -0.04 2.12 2.02 3iqgX1 VAL 17 HG13 -0.00 0.05 -0.07 -0.04 0.97 0.91 3iqgX1 VAL 17 HG23 0.00 0.02 -0.21 -0.04 0.95 0.72 3iqgX1 ARG 18 H -0.02 0.19 0.13 -0.55 8.46 8.21 3iqgX1 ARG 18 HA -0.02 0.06 0.79 -0.75 4.34 4.42 3iqgX1 ARG 18 HB2 -0.02 -0.00 0.09 -0.04 1.90 1.92 3iqgX1 ARG 18 HB3 -0.02 -0.03 0.08 -0.04 1.80 1.78 3iqgX1 ARG 18 HG2 -0.03 0.10 -0.14 -0.04 1.67 1.57 3iqgX1 ARG 18 HG3 -0.02 0.10 0.04 -0.04 1.67 1.75 3iqgX1 ARG 18 HD2 -0.03 -0.07 -0.02 -0.04 3.22 3.06 3iqgX1 ARG 18 HD3 -0.03 0.13 0.09 -0.04 3.22 3.37 3iqgX1 LEU 19 H -0.00 0.68 0.34 -0.55 8.37 8.84 3iqgX1 LEU 19 HA 0.03 0.08 0.69 -0.75 4.35 4.39 3iqgX1 LEU 19 HB2 0.08 0.07 0.03 -0.04 1.64 1.78 3iqgX1 LEU 19 HB3 0.24 -0.16 0.01 -0.04 1.64 1.69 3iqgX1 LEU 19 HG -0.03 0.05 -0.14 -0.04 1.64 1.48 3iqgX1 LEU 19 HD13 -0.21 -0.03 -0.15 -0.04 0.93 0.50 3iqgX1 LEU 19 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.71 3iqgX1 LYS 20 H -0.06 0.12 0.19 -0.55 8.42 8.11 3iqgX1 LYS 20 HA -0.13 0.21 0.90 -0.75 4.32 4.54 3iqgX1 LYS 20 HB2 -0.49 0.02 0.13 -0.04 1.87 1.49 3iqgX1 LYS 20 HB3 -0.47 0.01 0.06 -0.04 1.79 1.34 3iqgX1 LYS 20 HG2 -0.10 0.04 -0.08 -0.04 1.46 1.27 3iqgX1 LYS 20 HG3 -0.10 0.06 -0.01 -0.04 1.46 1.37 3iqgX1 LYS 20 HD2 -0.12 -0.02 0.02 -0.04 1.69 1.53 3iqgX1 LYS 20 HD3 -0.06 -0.00 -0.00 -0.04 1.68 1.57 3iqgX1 LYS 20 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 3iqgX1 LYS 20 HE3 -0.07 0.03 0.05 -0.04 2.99 2.96 3iqgX1 HIS 21 H -0.00 -0.02 0.03 -0.55 8.41 7.88 3iqgX1 HIS 21 HA -0.10 0.27 0.75 -0.75 4.63 4.79 3iqgX1 HIS 21 HB2 -0.18 -0.05 -0.01 -0.04 3.26 2.98 3iqgX1 HIS 21 HB3 -0.26 0.01 0.12 -0.04 3.20 3.02 3iqgX1 HIS 21 HD2 -0.06 0.06 -0.09 -0.04 6.97 6.84 3iqgX1 HIS 21 HE1 -0.00 0.08 0.05 -0.04 7.75 7.84 3iqgX1 PHE 22 H 0.14 0.19 -0.27 -0.55 8.34 7.85 3iqgX1 PHE 22 HA 0.03 0.18 0.68 -0.75 4.62 4.75 3iqgX1 PHE 22 HB2 -0.00 -0.05 -0.10 -0.04 3.15 2.95 3iqgX1 PHE 22 HB3 0.00 -0.02 -0.00 -0.04 3.06 3.00 3iqgX1 PHE 22 HD2 0.02 -0.07 -0.12 -0.04 7.28 7.07 3iqgX1 PHE 22 HE2 0.02 -0.01 -0.15 -0.04 7.38 7.19 3iqgX1 PHE 22 HZ 0.00 -0.02 -0.10 -0.04 7.32 7.17 3iqgX1 GLY 23 H 0.17 0.09 0.06 -0.55 8.43 8.20 3iqgX1 GLY 23 HA2 0.10 0.09 0.21 -0.51 4.01 3.90 3iqgX1 GLY 23 HA3 0.09 -0.02 0.35 -0.51 4.01 3.92 3iqgX1 HIS 24 H 0.11 0.23 0.10 -0.55 8.41 8.31 3iqgX1 HIS 24 HA 0.02 0.11 0.77 -0.75 4.63 4.77 3iqgX1 HIS 24 HB2 0.03 0.02 -0.11 -0.04 3.26 3.15 3iqgX1 HIS 24 HB3 0.04 0.20 0.11 -0.04 3.20 3.49 3iqgX1 HIS 24 HD2 0.03 0.06 -0.01 -0.04 6.97 7.01 3iqgX1 HIS 24 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.66 3iqgX1 ASN 25 H -0.16 0.18 0.09 -0.55 8.53 8.09 3iqgX1 ASN 25 HA -0.15 0.03 0.34 -0.75 4.76 4.22 3iqgX1 ASN 25 HB2 -0.48 0.19 -0.17 -0.04 2.88 2.37 3iqgX1 ASN 25 HB3 -0.19 0.03 0.23 -0.04 2.79 2.82 3iqgX1 ASN 25 HD21 -0.11 -0.03 -0.01 -0.04 7.03 6.83 3iqgX1 ASN 25 HD22 -0.24 0.07 -0.02 -0.04 7.74 7.50 3iqgX1 GLY 26 H -0.05 0.08 -0.25 -0.55 8.43 7.67 3iqgX1 GLY 26 HA2 -0.02 0.16 0.30 -0.51 4.01 3.93 3iqgX1 GLY 26 HA3 -0.04 0.07 0.23 -0.51 4.01 3.76 3iqgX1 ASN 27 H -0.01 0.16 -0.31 -0.55 8.53 7.82 3iqgX1 ASN 27 HA -0.00 0.15 0.62 -0.75 4.76 4.77 3iqgX1 ASN 27 HB2 0.04 0.34 0.29 -0.04 2.88 3.50 3iqgX1 ASN 27 HB3 0.02 0.17 0.11 -0.04 2.79 3.05 3iqgX1 ASN 27 HD21 0.14 0.18 0.17 -0.04 7.03 7.48 3iqgX1 ASN 27 HD22 0.12 0.36 0.22 -0.04 7.74 8.40 3iqgX1 VAL 28 H 0.01 0.09 -0.32 -0.55 8.24 7.47 3iqgX1 VAL 28 HA -0.02 0.32 1.11 -0.75 4.13 4.80 3iqgX1 VAL 28 HB 0.04 -0.04 -0.11 -0.04 2.12 1.97 3iqgX1 VAL 28 HG13 -0.05 -0.02 -0.23 -0.04 0.97 0.63 3iqgX1 VAL 28 HG23 0.02 -0.01 -0.22 -0.04 0.95 0.69 3iqgX1 VAL 29 H -0.03 0.84 0.38 -0.55 8.24 8.88 3iqgX1 VAL 29 HA -0.02 0.00 0.96 -0.75 4.13 4.32 3iqgX1 VAL 29 HB -0.03 0.00 -0.02 -0.04 2.12 2.03 3iqgX1 VAL 29 HG13 -0.02 -0.03 -0.30 -0.04 0.97 0.57 3iqgX1 VAL 29 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.64 3iqgX1 VAL 30 H -0.03 0.83 0.35 -0.55 8.24 8.84 3iqgX1 VAL 30 HA -0.04 0.18 1.15 -0.75 4.13 4.66 3iqgX1 VAL 30 HB -0.05 -0.03 -0.02 -0.04 2.12 1.98 3iqgX1 VAL 30 HG13 -0.10 -0.01 -0.20 -0.04 0.97 0.61 3iqgX1 VAL 30 HG23 -0.03 0.06 -0.02 -0.04 0.95 0.92 3iqgX1 LYS 31 H -0.03 0.68 0.36 -0.55 8.42 8.88 3iqgX1 LYS 31 HA -0.00 0.45 0.92 -0.75 4.32 4.93 3iqgX1 LYS 31 HB2 -0.00 0.03 -0.07 -0.04 1.87 1.78 3iqgX1 LYS 31 HB3 -0.01 -0.18 0.10 -0.04 1.79 1.66 3iqgX1 LYS 31 HG2 0.02 -0.13 -0.32 -0.04 1.46 0.98 3iqgX1 LYS 31 HG3 0.01 0.21 -0.28 -0.04 1.46 1.36 3iqgX1 LYS 31 HD2 0.02 0.07 -0.16 -0.04 1.69 1.58 3iqgX1 LYS 31 HD3 0.02 -0.11 -0.12 -0.04 1.68 1.43 3iqgX1 LYS 31 HE2 0.06 0.12 -0.02 -0.04 2.99 3.10 3iqgX1 LYS 31 HE3 0.04 -0.14 -0.10 -0.04 2.99 2.75 3iqgX1 ILE 32 H 0.00 0.68 0.09 -0.55 8.25 8.48 3iqgX1 ILE 32 HA 0.00 0.00 0.43 -0.75 4.18 3.86 3iqgX1 ILE 32 HB 0.01 0.12 0.18 -0.04 1.89 2.17 3iqgX1 ILE 32 HG12 -0.01 -0.11 -0.29 -0.04 1.49 1.04 3iqgX1 ILE 32 HG13 0.00 0.24 -0.09 -0.04 1.21 1.32 3iqgX1 ILE 32 HG23 0.03 -0.04 -0.08 -0.04 0.93 0.80 3iqgX1 ILE 32 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 3iqgX1 GLU 33 H 0.01 0.52 0.29 -0.55 8.60 8.88 3iqgX1 GLU 33 HA 0.01 0.15 0.26 -0.75 4.29 3.95 3iqgX1 GLU 33 HB2 0.02 0.08 -0.00 -0.04 2.09 2.15 3iqgX1 GLU 33 HB3 0.03 -0.10 -0.06 -0.04 1.99 1.81 3iqgX1 GLU 33 HG2 0.01 0.09 -0.15 -0.04 2.34 2.25 3iqgX1 GLU 33 HG3 0.02 -0.14 -0.07 -0.04 2.34 2.12 3iqgX1 GLY 34 H 0.04 0.08 -0.43 -0.55 8.43 7.58 3iqgX1 GLY 34 HA2 0.09 0.16 0.23 -0.51 4.01 3.99 3iqgX1 GLY 34 HA3 0.09 -0.00 0.06 -0.51 4.01 3.65 3iqgX1 ARG 35 H 0.03 0.36 -0.50 -0.55 8.46 7.80 3iqgX1 ARG 35 HA 0.02 0.13 0.78 -0.75 4.34 4.52 3iqgX1 ARG 35 HB2 0.02 0.09 0.16 -0.04 1.90 2.13 3iqgX1 ARG 35 HB3 0.01 0.09 0.08 -0.04 1.80 1.93 3iqgX1 ARG 35 HG2 0.08 0.04 -0.04 -0.04 1.67 1.71 3iqgX1 ARG 35 HG3 0.08 -0.16 -0.21 -0.04 1.67 1.34 3iqgX1 ARG 35 HD2 0.04 -0.04 -0.02 -0.04 3.22 3.16 3iqgX1 ARG 35 HD3 0.03 0.00 0.04 -0.04 3.22 3.25 3iqgX1 ASN 36 H -0.30 0.37 0.04 -0.55 8.53 8.09 3iqgX1 ASN 36 HA -0.19 0.28 0.65 -0.75 4.76 4.75 3iqgX1 ASN 36 HB2 -0.12 0.10 -0.20 -0.04 2.88 2.62 3iqgX1 ASN 36 HB3 -0.18 -0.17 0.02 -0.04 2.79 2.42 3iqgX1 ASN 36 HD21 -0.01 -0.14 -0.09 -0.04 7.03 6.75 3iqgX1 ASN 36 HD22 -0.02 0.30 -0.29 -0.04 7.74 7.68 3iqgX1 PRO 37 HA -0.46 0.16 0.35 -0.51 4.44 3.99 3iqgX1 PRO 37 HB2 -1.33 -0.05 -0.07 -0.04 2.28 0.79 3iqgX1 PRO 37 HB3 -0.43 0.10 0.04 -0.04 2.02 1.69 3iqgX1 PRO 37 HG2 -0.21 -0.02 -0.01 -0.04 2.03 1.75 3iqgX1 PRO 37 HG3 -0.21 0.19 -0.12 -0.04 2.03 1.85 3iqgX1 PRO 37 HD2 -0.22 -0.04 0.12 -0.04 3.68 3.50 3iqgX1 PRO 37 HD3 -0.20 0.28 0.07 -0.04 3.65 3.75 3iqgX1 SER 38 H -0.49 0.02 -0.18 -0.55 8.46 7.26 3iqgX1 SER 38 HA -0.10 0.32 0.81 -0.75 4.49 4.76 3iqgX1 SER 38 HB2 0.04 0.03 0.08 -0.04 3.95 4.06 3iqgX1 SER 38 HB3 -0.26 0.05 -0.06 -0.04 3.93 3.62 3iqgX1 TYR 39 H -0.51 0.24 -0.39 -0.55 8.29 7.08 3iqgX1 TYR 39 HA -0.03 0.27 0.36 -0.75 4.56 4.40 3iqgX1 TYR 39 HB2 -0.03 0.02 -0.25 -0.04 3.06 2.76 3iqgX1 TYR 39 HB3 -0.01 -0.11 0.20 -0.04 2.98 3.02 3iqgX1 TYR 39 HD2 -0.04 0.02 -0.06 -0.04 7.15 7.03 3iqgX1 TYR 39 HE2 -0.04 0.00 0.01 -0.04 6.85 6.78 3iqgX1 SER 40 H -0.03 0.10 -0.12 -0.55 8.46 7.86 3iqgX1 SER 40 HA 0.05 0.20 0.49 -0.75 4.49 4.48 3iqgX1 SER 40 HB2 0.06 -0.08 0.21 -0.04 3.95 4.09 3iqgX1 SER 40 HB3 0.06 0.08 -0.11 -0.04 3.93 3.92 3iqgX1 VAL 41 H 0.04 0.49 0.21 -0.55 8.24 8.42 3iqgX1 VAL 41 HA 0.04 0.16 0.32 -0.75 4.13 3.89 3iqgX1 VAL 41 HB 0.03 0.05 0.15 -0.04 2.12 2.31 3iqgX1 VAL 41 HG13 0.02 -0.01 0.10 -0.04 0.97 1.04 3iqgX1 VAL 41 HG23 0.12 -0.01 0.08 -0.04 0.95 1.10 3iqgX1 CYS 43 HA 0.16 0.00 0.33 -0.75 4.58 4.31 3iqgX1 CYS 43 HB2 -0.06 0.00 -0.08 -0.04 2.97 2.79 3iqgX1 CYS 43 HB3 -0.02 0.00 0.01 -0.04 2.97 2.92 3iqgX1 ARG 44 H -0.05 0.54 0.54 -0.55 8.46 8.93 3iqgX1 ARG 44 HA -0.14 0.15 0.51 -0.75 4.34 4.10 3iqgX1 ARG 44 HB2 -0.18 0.00 0.19 -0.04 1.90 1.88 3iqgX1 ARG 44 HB3 -0.21 0.01 0.01 -0.04 1.80 1.57 3iqgX1 ARG 44 HG2 -0.04 0.04 0.02 -0.04 1.67 1.65 3iqgX1 ARG 44 HG3 -0.03 0.06 0.11 -0.04 1.67 1.77 3iqgX1 ARG 44 HD2 0.06 -0.04 0.05 -0.04 3.22 3.25 3iqgX1 ARG 44 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.11 3iqgX1 ILE 45 H -0.12 0.17 -0.11 -0.55 8.25 7.63 3iqgX1 ILE 45 HA -0.19 0.21 0.61 -0.75 4.18 4.05 3iqgX1 ILE 45 HB -0.10 0.02 0.02 -0.04 1.89 1.78 3iqgX1 ILE 45 HG12 -0.05 0.00 -0.13 -0.04 1.49 1.27 3iqgX1 ILE 45 HG13 -0.10 0.06 -0.32 -0.04 1.21 0.81 3iqgX1 ILE 45 HG23 -0.09 0.04 0.00 -0.04 0.93 0.85 3iqgX1 ILE 45 HD13 -0.08 -0.03 -0.06 -0.04 0.88 0.67 3iqgX1 GLY 46 H -0.14 0.06 -0.31 -0.55 8.43 7.50 3iqgX1 GLY 46 HA2 -0.20 0.02 0.34 -0.51 4.01 3.66 3iqgX1 GLY 46 HA3 -0.22 0.07 0.06 -0.51 4.01 3.41 3iqgX1 ALA 47 H -0.38 0.51 -0.21 -0.55 8.40 7.77 3iqgX1 ALA 47 HA -0.89 0.04 0.36 -0.75 4.34 3.10 3iqgX1 ALA 47 HB3 -1.12 0.05 0.13 -0.04 1.41 0.42 3iqgX1 ASN 48 H -0.49 0.42 -0.09 -0.55 8.53 7.83 3iqgX1 ASN 48 HA -0.19 0.07 0.30 -0.75 4.76 4.18 3iqgX1 ASN 48 HB2 -0.10 0.08 0.16 -0.04 2.88 2.98 3iqgX1 ASN 48 HB3 -0.12 0.04 0.09 -0.04 2.79 2.77 3iqgX1 ASN 48 HD21 0.07 -0.03 -0.02 -0.04 7.03 7.01 3iqgX1 ASN 48 HD22 -0.00 0.55 0.15 -0.04 7.74 8.40 3iqgX1 MET 49 H -0.23 0.60 -0.19 -0.55 8.47 8.10 3iqgX1 MET 49 HA -0.07 0.00 0.46 -0.75 4.52 4.17 3iqgX1 MET 49 HB2 -0.15 0.08 0.04 -0.04 2.15 2.08 3iqgX1 MET 49 HB3 -0.09 -0.02 -0.06 -0.04 2.03 1.82 3iqgX1 MET 49 HG2 -0.06 -0.09 -0.12 -0.04 2.63 2.31 3iqgX1 MET 49 HG3 -0.11 0.12 -0.06 -0.04 2.56 2.47 3iqgX1 MET 49 HE3 -0.10 -0.04 -0.20 -0.04 2.10 1.72 3iqgX1 VAL 50 H -0.28 0.40 -0.25 -0.55 8.24 7.56 3iqgX1 VAL 50 HA -0.16 0.03 0.51 -0.75 4.13 3.76 3iqgX1 VAL 50 HB -0.37 0.16 0.14 -0.04 2.12 2.01 3iqgX1 VAL 50 HG13 -0.07 0.01 -0.18 -0.04 0.97 0.68 3iqgX1 VAL 50 HG23 -0.25 -0.01 -0.02 -0.04 0.95 0.63 3iqgX1 TRP 51 H -0.19 0.59 -0.01 -0.55 7.97 7.80 3iqgX1 TRP 51 HA -0.01 0.05 0.33 -0.75 4.62 4.24 3iqgX1 TRP 51 HB2 -0.03 0.01 0.11 -0.04 3.23 3.27 3iqgX1 TRP 51 HB3 0.01 -0.01 -0.01 -0.04 3.23 3.18 3iqgX1 TRP 51 HD1 -0.07 -0.01 -0.06 -0.04 7.22 7.04 3iqgX1 TRP 51 HE1 -0.54 -0.06 -0.10 -0.04 10.20 9.46 3iqgX1 TRP 51 HE3 -0.02 -0.02 -0.07 -0.04 7.59 7.44 3iqgX1 TRP 51 HZ2 -0.49 -0.10 -0.54 -0.04 7.44 6.27 3iqgX1 TRP 51 HZ3 -0.00 -0.01 -0.04 -0.04 7.13 7.04 3iqgX1 TRP 51 HH2 -0.01 0.09 -0.01 -0.04 7.19 7.21 3iqgX1 GLN 52 H 0.12 0.64 -0.16 -0.55 8.47 8.52 3iqgX1 GLN 52 HA 0.10 0.05 0.47 -0.75 4.36 4.22 3iqgX1 GLN 52 HB2 0.03 0.09 0.16 -0.04 2.15 2.39 3iqgX1 GLN 52 HB3 0.03 -0.04 -0.05 -0.04 2.02 1.93 3iqgX1 GLN 52 HG2 0.11 0.04 0.04 -0.04 2.40 2.55 3iqgX1 GLN 52 HG3 0.05 -0.12 0.00 -0.04 2.39 2.28 3iqgX1 GLN 52 HE21 0.05 0.03 -0.03 -0.04 6.97 6.99 3iqgX1 GLN 52 HE22 0.10 -0.01 -0.05 -0.04 7.69 7.69 3iqgX1 ALA 53 H 0.01 0.47 -0.24 -0.55 8.40 8.09 3iqgX1 ALA 53 HA 0.00 -0.02 0.46 -0.75 4.34 4.03 3iqgX1 ALA 53 HB3 -0.05 0.02 0.03 -0.04 1.41 1.37 3iqgX1 GLU 54 H 0.06 0.59 -0.11 -0.55 8.60 8.60 3iqgX1 GLU 54 HA 0.07 0.30 0.65 -0.75 4.29 4.55 3iqgX1 GLU 54 HB2 0.15 0.09 0.16 -0.04 2.09 2.45 3iqgX1 GLU 54 HB3 0.12 -0.03 0.01 -0.04 1.99 2.05 3iqgX1 GLU 54 HG2 0.21 0.02 -0.06 -0.04 2.34 2.47 3iqgX1 GLU 54 HG3 0.09 0.12 0.00 -0.04 2.34 2.52 3iqgX1 LYS 55 H 0.08 0.53 -0.05 -0.55 8.42 8.43 3iqgX1 LYS 55 HA 0.04 0.03 0.37 -0.75 4.32 4.01 3iqgX1 LYS 55 HB2 0.05 0.03 0.17 -0.04 1.87 2.08 3iqgX1 LYS 55 HB3 0.03 -0.04 0.03 -0.04 1.79 1.77 3iqgX1 LYS 55 HG2 0.03 -0.03 0.04 -0.04 1.46 1.45 3iqgX1 LYS 55 HG3 0.07 0.15 0.10 -0.04 1.46 1.74 3iqgX1 LYS 55 HD2 0.06 -0.04 -0.04 -0.04 1.69 1.63 3iqgX1 LYS 55 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 3iqgX1 LYS 55 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 3iqgX1 LYS 55 HE3 0.08 -0.01 -0.12 -0.04 2.99 2.90 3iqgX1 ASP 56 H 0.03 0.44 -0.20 -0.55 8.40 8.12 3iqgX1 ASP 56 HA 0.02 0.17 0.77 -0.75 4.63 4.83 3iqgX1 ASP 56 HB2 0.01 -0.03 0.14 -0.04 2.71 2.79 3iqgX1 ASP 56 HB3 0.02 -0.04 0.05 -0.04 2.70 2.69 3iqgX1 GLY 57 H 0.03 0.37 -0.45 -0.55 8.43 7.83 3iqgX1 GLY 57 HA2 0.03 0.11 0.28 -0.51 4.01 3.92 3iqgX1 GLY 57 HA3 0.02 0.02 0.38 -0.51 4.01 3.93 3iqgX1 THR 58 H 0.01 0.17 -0.16 -0.55 8.28 7.75 3iqgX1 THR 58 HA 0.00 0.15 0.66 -0.75 4.39 4.45 3iqgX1 THR 58 HB -0.01 -0.05 0.05 -0.04 4.32 4.28 3iqgX1 THR 58 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 3iqgX1 LEU 59 H 0.00 0.50 -0.22 -0.55 8.37 8.11 3iqgX1 LEU 59 HA -0.03 0.17 0.78 -0.75 4.35 4.51 3iqgX1 LEU 59 HB2 -0.11 -0.08 -0.22 -0.04 1.64 1.19 3iqgX1 LEU 59 HB3 -0.06 -0.06 -0.32 -0.04 1.64 1.15 3iqgX1 LEU 59 HG -0.29 0.04 -0.30 -0.04 1.64 1.05 3iqgX1 LEU 59 HD13 -0.32 0.00 -0.13 -0.04 0.93 0.44 3iqgX1 LEU 59 HD23 -0.57 -0.01 -0.09 -0.04 0.89 0.18 3iqgX1 THR 60 H 0.06 0.25 0.04 -0.55 8.28 8.08 3iqgX1 THR 60 HA 0.10 0.16 0.83 -0.75 4.39 4.73 3iqgX1 THR 60 HB 0.05 -0.04 0.08 -0.04 4.32 4.37 3iqgX1 THR 60 HG23 0.03 0.01 -0.23 -0.04 1.22 1.00 3iqgX1 LYS 61 H 0.08 0.11 0.13 -0.55 8.42 8.18 3iqgX1 LYS 61 HA 0.03 0.06 0.50 -0.75 4.32 4.16 3iqgX1 LYS 61 HB2 0.01 -0.01 0.18 -0.04 1.87 2.01 3iqgX1 LYS 61 HB3 0.01 0.00 0.06 -0.04 1.79 1.82 3iqgX1 LYS 61 HG2 -0.03 0.02 0.04 -0.04 1.46 1.45 3iqgX1 LYS 61 HG3 -0.06 0.05 0.09 -0.04 1.46 1.50 3iqgX1 LYS 61 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.66 3iqgX1 LYS 61 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 3iqgX1 LYS 61 HE2 -0.04 0.04 0.03 -0.04 2.99 2.98 3iqgX1 LYS 61 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 3iqgX1 GLY 62 H 0.03 0.17 0.23 -0.55 8.43 8.32 3iqgX1 GLY 62 HA2 0.02 -0.03 0.42 -0.51 4.01 3.91 3iqgX1 GLY 62 HA3 0.01 0.06 0.50 -0.51 4.01 4.07 3iqgX1 LYS 63 H 0.09 0.42 -0.47 -0.55 8.42 7.90 3iqgX1 LYS 63 HA -0.02 0.18 0.71 -0.75 4.32 4.44 3iqgX1 LYS 63 HB2 0.03 -0.02 0.09 -0.04 1.87 1.93 3iqgX1 LYS 63 HB3 0.03 -0.14 0.00 -0.04 1.79 1.64 3iqgX1 LYS 63 HG2 -0.01 -0.12 -0.19 -0.04 1.46 1.10 3iqgX1 LYS 63 HG3 -0.04 0.15 -0.18 -0.04 1.46 1.36 3iqgX1 LYS 63 HD2 -0.01 0.01 0.05 -0.04 1.69 1.70 3iqgX1 LYS 63 HD3 -0.01 0.03 -0.18 -0.04 1.68 1.49 3iqgX1 LYS 63 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 3iqgX1 LYS 63 HE3 0.01 -0.07 -0.15 -0.04 2.99 2.73 3iqgX1 GLU 64 H -0.01 0.78 0.42 -0.55 8.60 9.25 3iqgX1 GLU 64 HA 0.10 0.23 1.02 -0.75 4.29 4.88 3iqgX1 GLU 64 HB2 0.10 0.02 -0.05 -0.04 2.09 2.12 3iqgX1 GLU 64 HB3 0.19 0.01 0.06 -0.04 1.99 2.21 3iqgX1 GLU 64 HG2 0.25 -0.06 -0.40 -0.04 2.34 2.09 3iqgX1 GLU 64 HG3 0.12 0.09 -0.37 -0.04 2.34 2.14 3iqgX1 ILE 65 H 0.04 0.60 0.29 -0.55 8.25 8.63 3iqgX1 ILE 65 HA -0.01 0.14 0.80 -0.75 4.18 4.36 3iqgX1 ILE 65 HB -0.03 0.03 0.15 -0.04 1.89 2.00 3iqgX1 ILE 65 HG12 -0.18 -0.04 -0.04 -0.04 1.49 1.19 3iqgX1 ILE 65 HG13 -0.19 0.08 -0.04 -0.04 1.21 1.02 3iqgX1 ILE 65 HG23 -0.07 -0.04 -0.13 -0.04 0.93 0.66 3iqgX1 ILE 65 HD13 -0.24 -0.01 -0.06 -0.04 0.88 0.52 3iqgX1 VAL 66 H 0.00 0.76 0.42 -0.55 8.24 8.87 3iqgX1 VAL 66 HA -0.03 0.35 1.04 -0.75 4.13 4.74 3iqgX1 VAL 66 HB -0.05 -0.06 -0.03 -0.04 2.12 1.94 3iqgX1 VAL 66 HG13 -0.12 -0.01 -0.06 -0.04 0.97 0.74 3iqgX1 VAL 66 HG23 -0.19 0.03 -0.24 -0.04 0.95 0.51 3iqgX1 ASP 67 H -0.03 0.65 0.39 -0.55 8.40 8.85 3iqgX1 ASP 67 HA -0.01 0.06 0.48 -0.75 4.63 4.40 3iqgX1 ASP 67 HB2 -0.03 0.12 -0.18 -0.04 2.71 2.59 3iqgX1 ASP 67 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.69 3iqgX1 ALA 68 H 0.01 0.05 0.15 -0.55 8.40 8.06 3iqgX1 ALA 68 HA -0.01 0.33 0.95 -0.75 4.34 4.86 3iqgX1 ALA 68 HB3 0.00 0.01 -0.08 -0.04 1.41 1.30 3iqgX1 THR 69 H 0.01 0.05 -0.02 -0.55 8.28 7.77 3iqgX1 THR 69 HA 0.04 0.17 0.98 -0.75 4.39 4.82 3iqgX1 THR 69 HB 0.05 0.05 0.05 -0.04 4.32 4.43 3iqgX1 THR 69 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 3iqgX1 SER 70 H 0.02 0.06 0.17 -0.55 8.46 8.17 3iqgX1 SER 70 HA 0.00 0.25 0.65 -0.75 4.49 4.65 3iqgX1 SER 70 HB2 -0.00 0.01 0.07 -0.04 3.95 3.99 3iqgX1 SER 70 HB3 -0.00 0.16 -0.11 -0.04 3.93 3.94 3iqgX1 GLY 71 H 0.02 -0.13 0.09 -0.55 8.43 7.86 3iqgX1 GLY 71 HA2 -0.00 0.26 0.61 -0.51 4.01 4.36 3iqgX1 GLY 71 HA3 0.02 -0.04 0.39 -0.51 4.01 3.87 3iqgX1 ASN 72 H 0.02 0.13 0.13 -0.55 8.53 8.26 3iqgX1 ASN 72 HA 0.01 0.23 0.20 -0.75 4.76 4.45 3iqgX1 ASN 72 HB2 0.02 -0.08 0.12 -0.04 2.88 2.90 3iqgX1 ASN 72 HB3 0.02 0.07 -0.00 -0.04 2.79 2.84 3iqgX1 ASN 72 HD21 0.12 0.02 -0.02 -0.04 7.03 7.11 3iqgX1 ASN 72 HD22 0.07 -0.04 0.01 -0.04 7.74 7.73 3iqgX1 THR 73 H -0.01 0.01 -0.17 -0.55 8.28 7.57 3iqgX1 THR 73 HA -0.03 0.11 0.38 -0.75 4.39 4.10 3iqgX1 THR 73 HB -0.03 -0.04 -0.01 -0.04 4.32 4.20 3iqgX1 THR 73 HG23 -0.07 0.02 -0.11 -0.04 1.22 1.02 3iqgX1 GLY 74 H -0.00 -0.03 -0.45 -0.55 8.43 7.40 3iqgX1 GLY 74 HA2 -0.02 0.06 0.34 -0.51 4.01 3.88 3iqgX1 GLY 74 HA3 -0.00 0.22 -0.05 -0.51 4.01 3.67 3iqgX1 ILE 75 H 0.01 0.33 -0.33 -0.55 8.25 7.72 3iqgX1 ILE 75 HA 0.03 0.12 0.41 -0.75 4.18 3.99 3iqgX1 ILE 75 HB 0.03 0.02 0.08 -0.04 1.89 1.98 3iqgX1 ILE 75 HG12 0.01 0.03 -0.05 -0.04 1.49 1.44 3iqgX1 ILE 75 HG13 0.01 0.06 -0.10 -0.04 1.21 1.13 3iqgX1 ILE 75 HG23 0.07 0.02 -0.09 -0.04 0.93 0.88 3iqgX1 ILE 75 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.72 3iqgX1 ALA 76 H 0.03 0.43 -0.15 -0.55 8.40 8.16 3iqgX1 ALA 76 HA 0.29 0.04 0.39 -0.75 4.34 4.31 3iqgX1 ALA 76 HB3 0.00 -0.01 0.12 -0.04 1.41 1.49 3iqgX1 LEU 77 H -0.06 0.62 -0.08 -0.55 8.37 8.30 3iqgX1 LEU 77 HA -0.21 0.02 0.42 -0.75 4.35 3.82 3iqgX1 LEU 77 HB2 -0.07 0.06 0.07 -0.04 1.64 1.67 3iqgX1 LEU 77 HB3 -0.09 0.05 -0.08 -0.04 1.64 1.48 3iqgX1 LEU 77 HG -0.10 -0.04 0.01 -0.04 1.64 1.47 3iqgX1 LEU 77 HD13 -0.06 -0.04 -0.10 -0.04 0.93 0.70 3iqgX1 LEU 77 HD23 -0.16 0.02 -0.02 -0.04 0.89 0.69 3iqgX1 ALA 78 H -0.03 0.46 -0.32 -0.55 8.40 7.96 3iqgX1 ALA 78 HA -0.02 0.05 0.44 -0.75 4.34 4.06 3iqgX1 ALA 78 HB3 0.02 0.04 0.08 -0.04 1.41 1.51 3iqgX1 TYR 79 H 0.10 0.49 -0.05 -0.55 8.29 8.27 3iqgX1 TYR 79 HA -0.00 0.13 0.46 -0.75 4.56 4.39 3iqgX1 TYR 79 HB2 -0.01 0.03 0.06 -0.04 3.06 3.09 3iqgX1 TYR 79 HB3 -0.02 0.05 0.10 -0.04 2.98 3.07 3iqgX1 TYR 79 HD2 -0.05 -0.01 -0.07 -0.04 7.15 6.98 3iqgX1 TYR 79 HE2 -0.11 -0.15 -0.20 -0.04 6.85 6.35 3iqgX1 VAL 80 H -0.72 0.44 -0.25 -0.55 8.24 7.17 3iqgX1 VAL 80 HA -0.56 -0.06 0.30 -0.75 4.13 3.06 3iqgX1 VAL 80 HB -0.44 0.05 0.05 -0.04 2.12 1.74 3iqgX1 VAL 80 HG13 -0.32 0.02 -0.15 -0.04 0.97 0.47 3iqgX1 VAL 80 HG23 -1.00 -0.02 -0.20 -0.04 0.95 -0.31 3iqgX1 ALA 81 H -0.15 0.68 -0.08 -0.55 8.40 8.31 3iqgX1 ALA 81 HA 0.15 -0.06 0.35 -0.75 4.34 4.03 3iqgX1 ALA 81 HB3 0.02 0.07 -0.00 -0.04 1.41 1.45 3iqgX1 ALA 82 H -0.01 0.52 -0.19 -0.55 8.40 8.18 3iqgX1 ALA 82 HA 0.03 0.08 0.46 -0.75 4.34 4.15 3iqgX1 ALA 82 HB3 0.05 0.05 0.15 -0.04 1.41 1.61 3iqgX1 ALA 83 H 0.01 0.58 -0.09 -0.55 8.40 8.36 3iqgX1 ALA 83 HA 0.07 0.02 0.32 -0.75 4.34 4.00 3iqgX1 ALA 83 HB3 0.09 -0.06 0.13 -0.04 1.41 1.53 3iqgX1 ARG 84 H 0.03 0.40 -0.37 -0.55 8.46 7.97 3iqgX1 ARG 84 HA 0.01 0.15 0.84 -0.75 4.34 4.59 3iqgX1 ARG 84 HB2 0.21 0.04 0.01 -0.04 1.90 2.12 3iqgX1 ARG 84 HB3 0.11 -0.03 0.10 -0.04 1.80 1.93 3iqgX1 ARG 84 HG2 0.10 0.01 -0.16 -0.04 1.67 1.59 3iqgX1 ARG 84 HG3 0.03 -0.00 -0.11 -0.04 1.67 1.55 3iqgX1 ARG 84 HD2 0.15 -0.12 -0.07 -0.04 3.22 3.14 3iqgX1 ARG 84 HD3 0.08 -0.01 -0.08 -0.04 3.22 3.16 3iqgX1 GLY 85 H -0.03 0.40 -0.16 -0.55 8.43 8.10 3iqgX1 GLY 85 HA2 -0.06 0.04 0.31 -0.51 4.01 3.79 3iqgX1 GLY 85 HA3 -0.16 -0.01 0.29 -0.51 4.01 3.63 3iqgX1 TYR 86 H 0.02 0.36 -0.02 -0.55 8.29 8.11 3iqgX1 TYR 86 HA 0.00 0.13 0.96 -0.75 4.56 4.90 3iqgX1 TYR 86 HB2 -0.03 -0.13 0.05 -0.04 3.06 2.91 3iqgX1 TYR 86 HB3 -0.01 0.11 0.06 -0.04 2.98 3.10 3iqgX1 TYR 86 HD2 -0.02 0.08 -0.04 -0.04 7.15 7.13 3iqgX1 TYR 86 HE2 0.01 -0.01 -0.24 -0.04 6.85 6.57 3iqgX1 LYS 87 H 0.12 0.18 0.17 -0.55 8.42 8.34 3iqgX1 LYS 87 HA 0.06 0.14 0.70 -0.75 4.32 4.47 3iqgX1 LYS 87 HB2 0.08 0.03 0.08 -0.04 1.87 2.02 3iqgX1 LYS 87 HB3 0.07 -0.03 -0.01 -0.04 1.79 1.78 3iqgX1 LYS 87 HG2 0.04 0.04 0.04 -0.04 1.46 1.54 3iqgX1 LYS 87 HG3 0.04 0.03 0.05 -0.04 1.46 1.53 3iqgX1 LYS 87 HD2 0.05 0.02 -0.01 -0.04 1.69 1.71 3iqgX1 LYS 87 HD3 0.04 -0.03 0.00 -0.04 1.68 1.66 3iqgX1 LYS 87 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 3iqgX1 LYS 87 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 3iqgX1 ILE 88 H 0.04 0.29 0.19 -0.55 8.25 8.22 3iqgX1 ILE 88 HA 0.04 0.28 0.79 -0.75 4.18 4.53 3iqgX1 ILE 88 HB 0.01 0.04 -0.18 -0.04 1.89 1.72 3iqgX1 ILE 88 HG12 -0.01 -0.07 -0.40 -0.04 1.49 0.96 3iqgX1 ILE 88 HG13 -0.01 0.13 -0.11 -0.04 1.21 1.18 3iqgX1 ILE 88 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.83 3iqgX1 ILE 88 HD13 -0.04 -0.04 -0.27 -0.04 0.88 0.49 3iqgX1 THR 89 H 0.01 0.71 0.32 -0.55 8.28 8.77 3iqgX1 THR 89 HA -0.00 0.32 0.93 -0.75 4.39 4.88 3iqgX1 THR 89 HB -0.06 -0.02 0.17 -0.04 4.32 4.37 3iqgX1 THR 89 HG23 -0.06 -0.01 -0.17 -0.04 1.22 0.94 3iqgX1 LEU 90 H -0.01 0.48 0.10 -0.55 8.37 8.39 3iqgX1 LEU 90 HA -0.02 0.22 0.94 -0.75 4.35 4.73 3iqgX1 LEU 90 HB2 -0.01 -0.03 -0.02 -0.04 1.64 1.54 3iqgX1 LEU 90 HB3 -0.01 0.07 -0.09 -0.04 1.64 1.56 3iqgX1 LEU 90 HG -0.01 0.00 -0.35 -0.04 1.64 1.24 3iqgX1 LEU 90 HD13 -0.01 0.05 -0.05 -0.04 0.93 0.88 3iqgX1 LEU 90 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.82 3iqgX1 THR 91 H -0.02 0.51 0.32 -0.55 8.28 8.54 3iqgX1 THR 91 HA -0.02 0.37 0.95 -0.75 4.39 4.93 3iqgX1 THR 91 HB -0.02 -0.06 0.10 -0.04 4.32 4.30 3iqgX1 THR 91 HG23 -0.04 -0.00 -0.12 -0.04 1.22 1.01 3iqgX1 MET 92 H -0.01 0.67 0.29 -0.55 8.47 8.87 3iqgX1 MET 92 HA -0.00 0.07 0.43 -0.75 4.52 4.26 3iqgX1 MET 92 HB2 -0.00 0.01 -0.05 -0.04 2.15 2.06 3iqgX1 MET 92 HB3 -0.00 0.04 -0.14 -0.04 2.03 1.89 3iqgX1 MET 92 HG2 -0.01 0.06 -0.42 -0.04 2.63 2.22 3iqgX1 MET 92 HG3 -0.01 -0.02 -0.22 -0.04 2.56 2.27 3iqgX1 MET 92 HE3 -0.01 0.02 -0.18 -0.04 2.10 1.89 3iqgX1 PRO 93 HA -0.01 0.08 0.35 -0.51 4.44 4.35 3iqgX1 PRO 93 HB2 -0.00 -0.08 -0.02 -0.04 2.28 2.14 3iqgX1 PRO 93 HB3 -0.00 0.10 0.02 -0.04 2.02 2.10 3iqgX1 PRO 93 HG2 0.00 -0.01 -0.10 -0.04 2.03 1.88 3iqgX1 PRO 93 HG3 -0.00 0.31 -0.27 -0.04 2.03 2.02 3iqgX1 PRO 93 HD2 0.00 0.08 0.14 -0.04 3.68 3.86 3iqgX1 PRO 93 HD3 0.00 0.16 0.11 -0.04 3.65 3.88 3iqgX1 GLU 94 H -0.01 0.59 0.18 -0.55 8.60 8.82 3iqgX1 GLU 94 HA -0.00 0.11 0.37 -0.75 4.29 4.01 3iqgX1 GLU 94 HB2 -0.00 0.04 0.12 -0.04 2.09 2.21 3iqgX1 GLU 94 HB3 -0.01 0.11 0.11 -0.04 1.99 2.16 3iqgX1 GLU 94 HG2 -0.00 -0.15 0.15 -0.04 2.34 2.29 3iqgX1 GLU 94 HG3 -0.00 0.05 -0.14 -0.04 2.34 2.21 3iqgX1 THR 95 H -0.00 -0.05 -0.60 -0.55 8.28 7.07 3iqgX1 THR 95 HA -0.00 0.20 0.54 -0.75 4.39 4.38 3iqgX1 THR 95 HB -0.00 0.03 0.10 -0.04 4.32 4.41 3iqgX1 THR 95 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.15 3iqgX1 MET 96 H -0.00 0.38 -0.31 -0.55 8.47 7.99 3iqgX1 MET 96 HA -0.00 -0.03 0.48 -0.75 4.52 4.21 3iqgX1 MET 96 HB2 -0.00 0.14 -0.03 -0.04 2.15 2.22 3iqgX1 MET 96 HB3 -0.01 -0.07 0.00 -0.04 2.03 1.92 3iqgX1 MET 96 HG2 -0.00 -0.05 0.02 -0.04 2.63 2.56 3iqgX1 MET 96 HG3 -0.00 -0.01 -0.01 -0.04 2.56 2.50 3iqgX1 MET 96 HE3 -0.01 -0.02 -0.01 -0.04 2.10 2.03 3iqgX1 SER 97 H -0.01 0.02 0.15 -0.55 8.46 8.08 3iqgX1 SER 97 HA -0.01 0.19 0.33 -0.75 4.49 4.25 3iqgX1 SER 97 HB2 -0.01 0.01 0.16 -0.04 3.95 4.06 3iqgX1 SER 97 HB3 -0.01 0.10 0.17 -0.04 3.93 4.15 3iqgX1 LEU 98 H -0.01 0.21 0.19 -0.55 8.37 8.22 3iqgX1 LEU 98 HA -0.01 0.15 0.54 -0.75 4.35 4.28 3iqgX1 LEU 98 HB2 -0.01 0.09 0.15 -0.04 1.64 1.83 3iqgX1 LEU 98 HB3 -0.01 -0.03 0.15 -0.04 1.64 1.70 3iqgX1 LEU 98 HG -0.01 -0.03 -0.14 -0.04 1.64 1.41 3iqgX1 LEU 98 HD13 -0.01 0.02 0.04 -0.04 0.93 0.94 3iqgX1 LEU 98 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 3iqgX1 GLU 99 H -0.02 0.08 -0.09 -0.55 8.60 8.03 3iqgX1 GLU 99 HA -0.02 0.13 0.36 -0.75 4.29 4.01 3iqgX1 GLU 99 HB2 -0.03 -0.09 0.06 -0.04 2.09 1.99 3iqgX1 GLU 99 HB3 -0.04 0.07 -0.04 -0.04 1.99 1.94 3iqgX1 GLU 99 HG2 -0.04 0.06 0.02 -0.04 2.34 2.34 3iqgX1 GLU 99 HG3 -0.03 0.04 0.04 -0.04 2.34 2.35 3iqgX1 ARG 100 H -0.02 0.04 -0.35 -0.55 8.46 7.58 3iqgX1 ARG 100 HA -0.02 0.09 0.47 -0.75 4.34 4.12 3iqgX1 ARG 100 HB2 -0.03 -0.09 0.07 -0.04 1.90 1.82 3iqgX1 ARG 100 HB3 -0.01 0.10 0.01 -0.04 1.80 1.85 3iqgX1 ARG 100 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.59 3iqgX1 ARG 100 HG3 -0.01 0.01 -0.11 -0.04 1.67 1.52 3iqgX1 ARG 100 HD2 -0.02 0.21 0.09 -0.04 3.22 3.46 3iqgX1 ARG 100 HD3 -0.02 -0.06 0.12 -0.04 3.22 3.22 3iqgX1 LYS 101 H -0.01 0.49 -0.11 -0.55 8.42 8.23 3iqgX1 LYS 101 HA -0.01 0.03 0.43 -0.75 4.32 4.02 3iqgX1 LYS 101 HB2 -0.01 0.04 0.16 -0.04 1.87 2.02 3iqgX1 LYS 101 HB3 -0.00 0.01 -0.02 -0.04 1.79 1.74 3iqgX1 LYS 101 HG2 -0.01 -0.03 -0.07 -0.04 1.46 1.31 3iqgX1 LYS 101 HG3 -0.01 -0.00 -0.10 -0.04 1.46 1.31 3iqgX1 LYS 101 HD2 -0.01 -0.05 -0.25 -0.04 1.69 1.34 3iqgX1 LYS 101 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 3iqgX1 LYS 101 HE2 -0.00 -0.10 -0.06 -0.04 2.99 2.79 3iqgX1 LYS 101 HE3 -0.01 -0.01 -0.18 -0.04 2.99 2.76 3iqgX1 ARG 102 H -0.01 0.67 -0.08 -0.55 8.46 8.48 3iqgX1 ARG 102 HA -0.00 0.05 0.42 -0.75 4.34 4.04 3iqgX1 ARG 102 HB2 -0.01 0.06 0.13 -0.04 1.90 2.03 3iqgX1 ARG 102 HB3 -0.01 -0.00 -0.01 -0.04 1.80 1.74 3iqgX1 ARG 102 HG2 -0.01 0.00 0.02 -0.04 1.67 1.65 3iqgX1 ARG 102 HG3 -0.01 0.04 0.06 -0.04 1.67 1.73 3iqgX1 ARG 102 HD2 -0.01 -0.07 -0.12 -0.04 3.22 2.98 3iqgX1 ARG 102 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.15 3iqgX1 LEU 103 H -0.01 0.44 -0.18 -0.55 8.37 8.07 3iqgX1 LEU 103 HA -0.00 0.05 0.42 -0.75 4.35 4.07 3iqgX1 LEU 103 HB2 -0.02 0.04 0.13 -0.04 1.64 1.76 3iqgX1 LEU 103 HB3 -0.01 0.03 0.16 -0.04 1.64 1.78 3iqgX1 LEU 103 HG 0.01 0.00 -0.20 -0.04 1.64 1.41 3iqgX1 LEU 103 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 3iqgX1 LEU 103 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 3iqgX1 LEU 104 H -0.00 0.52 -0.18 -0.55 8.37 8.16 3iqgX1 LEU 104 HA 0.01 0.01 0.33 -0.75 4.35 3.95 3iqgX1 LEU 104 HB2 -0.00 0.11 0.13 -0.04 1.64 1.84 3iqgX1 LEU 104 HB3 0.00 -0.04 -0.03 -0.04 1.64 1.52 3iqgX1 LEU 104 HG -0.00 0.08 0.04 -0.04 1.64 1.72 3iqgX1 LEU 104 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.78 3iqgX1 LEU 104 HD23 0.01 -0.02 -0.17 -0.04 0.89 0.66 3iqgX1 CYS 105 H 0.00 0.54 -0.16 -0.55 8.50 8.33 3iqgX1 CYS 105 HA 0.01 0.13 0.50 -0.75 4.58 4.46 3iqgX1 CYS 105 HB2 0.00 0.02 0.16 -0.04 2.97 3.11 3iqgX1 CYS 105 HB3 0.00 -0.02 0.02 -0.04 2.97 2.93 3iqgX1 GLY 106 H 0.01 0.65 -0.11 -0.55 8.43 8.43 3iqgX1 GLY 106 HA2 0.01 -0.00 0.45 -0.51 4.01 3.96 3iqgX1 GLY 106 HA3 0.01 0.01 0.33 -0.51 4.01 3.86 3iqgX1 LEU 107 H 0.02 0.37 -0.30 -0.55 8.37 7.91 3iqgX1 LEU 107 HA 0.04 0.08 0.54 -0.75 4.35 4.25 3iqgX1 LEU 107 HB2 0.03 0.05 0.08 -0.04 1.64 1.76 3iqgX1 LEU 107 HB3 0.05 -0.05 -0.00 -0.04 1.64 1.59 3iqgX1 LEU 107 HG 0.04 0.05 -0.02 -0.04 1.64 1.66 3iqgX1 LEU 107 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 3iqgX1 LEU 107 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.90 3iqgX1 GLY 108 H 0.02 0.43 -0.59 -0.55 8.43 7.74 3iqgX1 GLY 108 HA2 0.02 0.05 0.28 -0.51 4.01 3.85 3iqgX1 GLY 108 HA3 0.02 0.04 0.38 -0.51 4.01 3.94 3iqgX1 VAL 109 H 0.01 0.34 -0.14 -0.55 8.24 7.90 3iqgX1 VAL 109 HA 0.01 0.12 0.53 -0.75 4.13 4.04 3iqgX1 VAL 109 HB 0.01 -0.01 -0.16 -0.04 2.12 1.92 3iqgX1 VAL 109 HG13 0.00 -0.05 -0.45 -0.04 0.97 0.43 3iqgX1 VAL 109 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.83 3iqgX1 ASN 110 H 0.01 0.67 0.35 -0.55 8.53 9.02 3iqgX1 ASN 110 HA 0.01 0.09 0.76 -0.75 4.76 4.87 3iqgX1 ASN 110 HB2 0.02 0.05 0.14 -0.04 2.88 3.04 3iqgX1 ASN 110 HB3 0.02 0.03 0.27 -0.04 2.79 3.06 3iqgX1 ASN 110 HD21 0.00 -0.02 -0.10 -0.04 7.03 6.88 3iqgX1 ASN 110 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.65 3iqgX1 LEU 111 H 0.00 0.26 -0.04 -0.55 8.37 8.05 3iqgX1 LEU 111 HA -0.01 0.18 0.64 -0.75 4.35 4.42 3iqgX1 LEU 111 HB2 -0.00 0.03 0.09 -0.04 1.64 1.72 3iqgX1 LEU 111 HB3 -0.00 -0.06 -0.15 -0.04 1.64 1.39 3iqgX1 LEU 111 HG -0.00 0.04 -0.14 -0.04 1.64 1.51 3iqgX1 LEU 111 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 3iqgX1 LEU 111 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.69 3iqgX1 VAL 112 H -0.01 0.74 0.29 -0.55 8.24 8.70 3iqgX1 VAL 112 HA -0.01 0.14 0.85 -0.75 4.13 4.35 3iqgX1 VAL 112 HB -0.03 -0.07 0.04 -0.04 2.12 2.02 3iqgX1 VAL 112 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.73 3iqgX1 VAL 112 HG23 -0.03 0.04 -0.20 -0.04 0.95 0.72 3iqgX1 LEU 113 H -0.01 0.21 0.04 -0.55 8.37 8.06 3iqgX1 LEU 113 HA -0.01 0.28 0.71 -0.75 4.35 4.59 3iqgX1 LEU 113 HB2 -0.01 -0.00 0.12 -0.04 1.64 1.71 3iqgX1 LEU 113 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 3iqgX1 LEU 113 HG -0.01 0.04 -0.06 -0.04 1.64 1.57 3iqgX1 LEU 113 HD13 -0.00 0.00 0.01 -0.04 0.93 0.89 3iqgX1 LEU 113 HD23 -0.01 -0.00 -0.22 -0.04 0.89 0.62 3iqgX1 THR 114 H -0.01 0.60 0.25 -0.55 8.28 8.58 3iqgX1 THR 114 HA -0.01 0.27 0.81 -0.75 4.39 4.70 3iqgX1 THR 114 HB -0.01 -0.12 -0.06 -0.04 4.32 4.09 3iqgX1 THR 114 HG23 -0.02 0.06 -0.20 -0.04 1.22 1.02 3iqgX1 GLU 115 H -0.01 0.17 0.08 -0.55 8.60 8.30 3iqgX1 GLU 115 HA -0.01 0.12 0.41 -0.75 4.29 4.06 3iqgX1 GLU 115 HB2 -0.01 0.13 0.14 -0.04 2.09 2.31 3iqgX1 GLU 115 HB3 -0.01 -0.07 0.14 -0.04 1.99 2.01 3iqgX1 GLU 115 HG2 -0.01 -0.25 -0.02 -0.04 2.34 2.02 3iqgX1 GLU 115 HG3 -0.01 0.08 0.08 -0.04 2.34 2.46 3iqgX1 GLY 116 H -0.00 0.26 0.24 -0.55 8.43 8.38 3iqgX1 GLY 116 HA2 -0.00 -0.05 0.43 -0.51 4.01 3.88 3iqgX1 GLY 116 HA3 -0.00 0.14 0.36 -0.51 4.01 3.99 3iqgX1 ALA 117 H -0.00 0.08 -0.18 -0.55 8.40 7.74 3iqgX1 ALA 117 HA -0.00 0.12 0.37 -0.75 4.34 4.07 3iqgX1 ALA 117 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 3iqgX1 LYS 118 H -0.01 0.34 -0.40 -0.55 8.42 7.80 3iqgX1 LYS 118 HA -0.01 0.21 0.62 -0.75 4.32 4.39 3iqgX1 LYS 118 HB2 -0.01 0.04 0.08 -0.04 1.87 1.94 3iqgX1 LYS 118 HB3 -0.01 -0.11 0.11 -0.04 1.79 1.74 3iqgX1 LYS 118 HG2 -0.01 0.09 -0.07 -0.04 1.46 1.43 3iqgX1 LYS 118 HG3 -0.01 -0.09 -0.09 -0.04 1.46 1.24 3iqgX1 LYS 118 HD2 -0.01 -0.06 0.03 -0.04 1.69 1.61 3iqgX1 LYS 118 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 3iqgX1 LYS 118 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 3iqgX1 LYS 118 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3iqgX1 GLY 119 H -0.01 0.35 -0.21 -0.55 8.43 8.01 3iqgX1 GLY 119 HA2 -0.00 0.08 0.32 -0.51 4.01 3.90 3iqgX1 GLY 119 HA3 -0.00 0.05 0.40 -0.51 4.01 3.94 3iqgX1 MET 120 H -0.00 0.19 0.22 -0.55 8.47 8.33 3iqgX1 MET 120 HA 0.00 0.08 0.53 -0.75 4.52 4.37 3iqgX1 MET 120 HB2 0.01 0.05 0.18 -0.04 2.15 2.34 3iqgX1 MET 120 HB3 0.01 0.02 0.03 -0.04 2.03 2.05 3iqgX1 MET 120 HG2 0.01 -0.00 0.08 -0.04 2.63 2.68 3iqgX1 MET 120 HG3 0.03 0.01 0.07 -0.04 2.56 2.63 3iqgX1 MET 120 HE3 0.04 -0.02 0.09 -0.04 2.10 2.17 3iqgX1 LYS 121 H -0.01 0.22 0.01 -0.55 8.42 8.08 3iqgX1 LYS 121 HA -0.02 0.04 0.39 -0.75 4.32 3.97 3iqgX1 LYS 121 HB2 -0.02 -0.00 0.14 -0.04 1.87 1.95 3iqgX1 LYS 121 HB3 -0.02 0.13 0.10 -0.04 1.79 1.97 3iqgX1 LYS 121 HG2 -0.03 0.06 0.01 -0.04 1.46 1.47 3iqgX1 LYS 121 HG3 -0.03 0.00 -0.07 -0.04 1.46 1.33 3iqgX1 LYS 121 HD2 -0.04 -0.09 0.07 -0.04 1.69 1.59 3iqgX1 LYS 121 HD3 -0.05 0.05 0.01 -0.04 1.68 1.66 3iqgX1 LYS 121 HE2 -0.03 -0.09 0.04 -0.04 2.99 2.87 3iqgX1 LYS 121 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 3iqgX1 GLY 122 H -0.01 0.44 -0.37 -0.55 8.43 7.94 3iqgX1 GLY 122 HA2 -0.02 0.08 0.41 -0.51 4.01 3.97 3iqgX1 GLY 122 HA3 -0.01 0.02 0.18 -0.51 4.01 3.68 3iqgX1 ALA 123 H -0.01 0.32 -0.31 -0.55 8.40 7.86 3iqgX1 ALA 123 HA -0.01 0.03 0.34 -0.75 4.34 3.94 3iqgX1 ALA 123 HB3 -0.00 0.03 -0.09 -0.04 1.41 1.30 3iqgX1 ILE 124 H -0.01 0.61 -0.11 -0.55 8.25 8.20 3iqgX1 ILE 124 HA -0.01 -0.05 0.44 -0.75 4.18 3.81 3iqgX1 ILE 124 HB -0.02 0.13 0.13 -0.04 1.89 2.09 3iqgX1 ILE 124 HG12 0.01 -0.12 0.02 -0.04 1.49 1.35 3iqgX1 ILE 124 HG13 0.00 0.16 0.07 -0.04 1.21 1.40 3iqgX1 ILE 124 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.75 3iqgX1 ILE 124 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 3iqgX1 ALA 125 H -0.02 0.54 -0.15 -0.55 8.40 8.22 3iqgX1 ALA 125 HA -0.02 0.04 0.49 -0.75 4.34 4.09 3iqgX1 ALA 125 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 3iqgX1 LYS 126 H -0.02 0.58 -0.11 -0.55 8.42 8.31 3iqgX1 LYS 126 HA -0.03 0.04 0.39 -0.75 4.32 3.97 3iqgX1 LYS 126 HB2 -0.02 0.02 0.09 -0.04 1.87 1.93 3iqgX1 LYS 126 HB3 -0.03 0.04 0.09 -0.04 1.79 1.86 3iqgX1 LYS 126 HG2 -0.03 0.00 -0.11 -0.04 1.46 1.28 3iqgX1 LYS 126 HG3 -0.04 -0.00 -0.15 -0.04 1.46 1.23 3iqgX1 LYS 126 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.63 3iqgX1 LYS 126 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 3iqgX1 LYS 126 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 3iqgX1 LYS 126 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 3iqgX1 ALA 127 H -0.03 0.49 -0.24 -0.55 8.40 8.07 3iqgX1 ALA 127 HA -0.08 0.05 0.37 -0.75 4.34 3.93 3iqgX1 ALA 127 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.27 3iqgX1 GLU 128 H -0.03 0.54 -0.14 -0.55 8.60 8.42 3iqgX1 GLU 128 HA -0.03 -0.01 0.40 -0.75 4.29 3.90 3iqgX1 GLU 128 HB2 -0.02 0.10 0.19 -0.04 2.09 2.31 3iqgX1 GLU 128 HB3 -0.02 -0.01 -0.01 -0.04 1.99 1.91 3iqgX1 GLU 128 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 3iqgX1 GLU 128 HG3 -0.02 0.02 0.06 -0.04 2.34 2.36 3iqgX1 GLU 129 H -0.04 0.55 -0.27 -0.55 8.60 8.30 3iqgX1 GLU 129 HA -0.02 0.02 0.45 -0.75 4.29 3.99 3iqgX1 GLU 129 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.07 3iqgX1 GLU 129 HB3 -0.04 0.13 0.19 -0.04 1.99 2.23 3iqgX1 GLU 129 HG2 -0.02 0.02 -0.28 -0.04 2.34 2.02 3iqgX1 GLU 129 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.22 3iqgX1 ILE 130 H -0.08 0.61 -0.03 -0.55 8.25 8.20 3iqgX1 ILE 130 HA -0.12 0.01 0.39 -0.75 4.18 3.71 3iqgX1 ILE 130 HB -0.22 0.08 0.13 -0.04 1.89 1.85 3iqgX1 ILE 130 HG12 -0.13 -0.03 -0.00 -0.04 1.49 1.29 3iqgX1 ILE 130 HG13 -0.10 0.14 0.08 -0.04 1.21 1.28 3iqgX1 ILE 130 HG23 -0.69 -0.01 -0.17 -0.04 0.93 0.02 3iqgX1 ILE 130 HD13 -0.12 -0.04 -0.11 -0.04 0.88 0.57 3iqgX1 VAL 131 H -0.10 0.44 -0.29 -0.55 8.24 7.74 3iqgX1 VAL 131 HA 0.08 0.04 0.24 -0.75 4.13 3.74 3iqgX1 VAL 131 HB -0.01 0.06 0.06 -0.04 2.12 2.20 3iqgX1 VAL 131 HG13 0.06 0.01 -0.15 -0.04 0.97 0.85 3iqgX1 VAL 131 HG23 -0.03 0.02 -0.12 -0.04 0.95 0.78 3iqgX1 ALA 132 H 0.00 0.47 -0.15 -0.55 8.40 8.17 3iqgX1 ALA 132 HA 0.03 -0.02 0.42 -0.75 4.34 4.02 3iqgX1 ALA 132 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 3iqgX1 SER 133 H 0.03 0.45 -0.35 -0.55 8.46 8.04 3iqgX1 SER 133 HA 0.04 -0.02 0.39 -0.75 4.49 4.14 3iqgX1 SER 133 HB2 0.05 -0.10 0.07 -0.04 3.95 3.93 3iqgX1 SER 133 HB3 0.03 0.05 0.09 -0.04 3.93 4.05 3iqgX1 ASP 134 H 0.18 0.36 -0.42 -0.55 8.40 7.98 3iqgX1 ASP 134 HA 0.04 0.08 0.43 -0.75 4.63 4.43 3iqgX1 ASP 134 HB2 0.06 0.12 -0.07 -0.04 2.71 2.78 3iqgX1 ASP 134 HB3 0.02 -0.03 0.14 -0.04 2.70 2.79 3iqgX1 PRO 135 HA 0.08 0.13 0.47 -0.51 4.44 4.61 3iqgX1 PRO 135 HB2 0.02 -0.02 0.03 -0.04 2.28 2.27 3iqgX1 PRO 135 HB3 0.03 -0.02 0.11 -0.04 2.02 2.10 3iqgX1 PRO 135 HG2 0.02 -0.02 0.10 -0.04 2.03 2.09 3iqgX1 PRO 135 HG3 0.04 0.03 0.13 -0.04 2.03 2.18 3iqgX1 PRO 135 HD2 0.03 0.02 0.12 -0.04 3.68 3.80 3iqgX1 PRO 135 HD3 0.05 0.41 -0.10 -0.04 3.65 3.96 3iqgX1 SER 136 H -0.01 0.06 -0.34 -0.55 8.46 7.62 3iqgX1 SER 136 HA -0.01 0.17 0.57 -0.75 4.49 4.46 3iqgX1 SER 136 HB2 -0.02 0.03 0.10 -0.04 3.95 4.01 3iqgX1 SER 136 HB3 -0.01 -0.04 0.05 -0.04 3.93 3.89 3iqgX1 ARG 137 H -0.12 0.46 -0.12 -0.55 8.46 8.12 3iqgX1 ARG 137 HA -0.19 0.14 0.74 -0.75 4.34 4.27 3iqgX1 ARG 137 HB2 -0.29 -0.07 0.08 -0.04 1.90 1.58 3iqgX1 ARG 137 HB3 -0.73 0.15 0.16 -0.04 1.80 1.34 3iqgX1 ARG 137 HG2 -1.34 -0.04 -0.11 -0.04 1.67 0.13 3iqgX1 ARG 137 HG3 -0.37 0.05 0.13 -0.04 1.67 1.44 3iqgX1 ARG 137 HD2 -0.19 -0.00 0.02 -0.04 3.22 3.00 3iqgX1 ARG 137 HD3 -0.31 -0.01 0.01 -0.04 3.22 2.87 3iqgX1 TYR 138 H -0.03 0.28 -0.03 -0.55 8.29 7.96 3iqgX1 TYR 138 HA -0.01 0.32 0.93 -0.75 4.56 5.05 3iqgX1 TYR 138 HB2 -0.01 0.03 0.02 -0.04 3.06 3.06 3iqgX1 TYR 138 HB3 -0.01 -0.10 -0.09 -0.04 2.98 2.73 3iqgX1 TYR 138 HD2 -0.00 0.09 -0.11 -0.04 7.15 7.09 3iqgX1 TYR 138 HE2 0.00 -0.01 -0.09 -0.04 6.85 6.71 3iqgX1 VAL 139 H 0.11 0.54 0.36 -0.55 8.24 8.70 3iqgX1 VAL 139 HA 0.03 0.00 0.92 -0.75 4.13 4.33 3iqgX1 VAL 139 HB -0.00 0.00 -0.17 -0.04 2.12 1.90 3iqgX1 VAL 139 HG13 -0.06 -0.02 -0.14 -0.04 0.97 0.70 3iqgX1 VAL 139 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.78 3iqgX1 MET 140 H 0.01 0.32 0.17 -0.55 8.47 8.42 3iqgX1 MET 140 HA -0.01 0.35 1.04 -0.75 4.52 5.14 3iqgX1 MET 140 HB2 -0.00 0.06 -0.00 -0.04 2.15 2.17 3iqgX1 MET 140 HB3 0.00 0.02 0.13 -0.04 2.03 2.15 3iqgX1 MET 140 HG2 0.01 -0.20 -0.02 -0.04 2.63 2.38 3iqgX1 MET 140 HG3 -0.01 0.18 0.18 -0.04 2.56 2.87 3iqgX1 MET 140 HE3 -0.01 -0.04 -0.07 -0.04 2.10 1.94 3iqgX1 LEU 141 H -0.03 0.11 0.16 -0.55 8.37 8.07 3iqgX1 LEU 141 HA -0.03 0.28 0.33 -0.75 4.35 4.18 3iqgX1 LEU 141 HB2 -0.06 -0.10 0.01 -0.04 1.64 1.45 3iqgX1 LEU 141 HB3 -0.06 -0.01 -0.05 -0.04 1.64 1.48 3iqgX1 LEU 141 HG -0.07 0.01 -0.23 -0.04 1.64 1.32 3iqgX1 LEU 141 HD13 -0.13 -0.01 -0.16 -0.04 0.93 0.59 3iqgX1 LEU 141 HD23 -0.07 0.05 -0.18 -0.04 0.89 0.65 3iqgX1 LYS 142 H 0.01 0.00 -0.00 -0.55 8.42 7.87 3iqgX1 LYS 142 HA 0.06 -0.05 0.35 -0.75 4.32 3.93 3iqgX1 LYS 142 HB2 0.03 0.24 -0.18 -0.04 1.87 1.91 3iqgX1 LYS 142 HB3 0.06 -0.11 0.10 -0.04 1.79 1.80 3iqgX1 LYS 142 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.38 3iqgX1 LYS 142 HG3 0.02 0.02 -0.31 -0.04 1.46 1.15 3iqgX1 LYS 142 HD2 0.02 0.08 -0.10 -0.04 1.69 1.65 3iqgX1 LYS 142 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 3iqgX1 LYS 142 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 3iqgX1 LYS 142 HE3 0.01 0.13 -0.01 -0.04 2.99 3.08 3iqgX1 GLN 143 H 0.01 0.06 0.05 -0.55 8.47 8.05 3iqgX1 GLN 143 HA -0.06 0.17 0.29 -0.75 4.36 4.01 3iqgX1 GLN 143 HB2 -0.19 -0.01 0.03 -0.04 2.15 1.94 3iqgX1 GLN 143 HB3 -0.10 0.02 0.05 -0.04 2.02 1.96 3iqgX1 GLN 143 HG2 -0.04 -0.04 0.05 -0.04 2.40 2.33 3iqgX1 GLN 143 HG3 -0.63 0.07 -0.17 -0.04 2.39 1.62 3iqgX1 GLN 143 HE21 -0.02 -0.11 -0.01 -0.04 6.97 6.79 3iqgX1 GLN 143 HE22 0.07 0.06 -0.02 -0.04 7.69 7.76 3iqgX1 PHE 144 H 0.23 0.05 -0.27 -0.55 8.34 7.80 3iqgX1 PHE 144 HA 0.06 0.06 0.62 -0.75 4.62 4.62 3iqgX1 PHE 144 HB2 0.12 0.04 0.05 -0.04 3.15 3.32 3iqgX1 PHE 144 HB3 0.21 -0.00 0.10 -0.04 3.06 3.32 3iqgX1 PHE 144 HD2 0.08 0.01 0.05 -0.04 7.28 7.38 3iqgX1 PHE 144 HE2 -0.01 0.08 -0.09 -0.04 7.38 7.31 3iqgX1 PHE 144 HZ 0.07 -0.02 -0.08 -0.04 7.32 7.26 3iqgX1 GLU 145 H 0.12 0.31 -0.10 -0.55 8.60 8.39 3iqgX1 GLU 145 HA 0.09 0.16 0.94 -0.75 4.29 4.73 3iqgX1 GLU 145 HB2 0.06 0.07 0.08 -0.04 2.09 2.26 3iqgX1 GLU 145 HB3 0.10 -0.07 -0.06 -0.04 1.99 1.92 3iqgX1 GLU 145 HG2 0.09 -0.13 0.05 -0.04 2.34 2.30 3iqgX1 GLU 145 HG3 0.05 0.11 -0.13 -0.04 2.34 2.32 3iqgX1 ASN 146 H 0.03 0.26 0.10 -0.55 8.53 8.38 3iqgX1 ASN 146 HA 0.02 0.18 0.48 -0.75 4.76 4.68 3iqgX1 ASN 146 HB2 0.00 0.36 0.19 -0.04 2.88 3.40 3iqgX1 ASN 146 HB3 -0.01 -0.21 0.10 -0.04 2.79 2.62 3iqgX1 ASN 146 HD21 -0.03 0.01 0.03 -0.04 7.03 7.00 3iqgX1 ASN 146 HD22 -0.02 0.47 0.13 -0.04 7.74 8.28 3iqgX1 PRO 147 HA 0.02 0.07 0.34 -0.51 4.44 4.35 3iqgX1 PRO 147 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 3iqgX1 PRO 147 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 3iqgX1 PRO 147 HG2 0.01 0.03 0.05 -0.04 2.03 2.07 3iqgX1 PRO 147 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 3iqgX1 PRO 147 HD2 0.01 0.06 0.24 -0.04 3.68 3.95 3iqgX1 PRO 147 HD3 0.02 0.34 0.31 -0.04 3.65 4.27 3iqgX1 ALA 148 H 0.00 0.15 -0.40 -0.55 8.40 7.60 3iqgX1 ALA 148 HA 0.01 0.10 0.38 -0.75 4.34 4.07 3iqgX1 ALA 148 HB3 -0.01 0.03 -0.10 -0.04 1.41 1.30 3iqgX1 ASN 149 H -0.01 0.49 -0.41 -0.55 8.53 8.05 3iqgX1 ASN 149 HA -0.06 -0.04 0.51 -0.75 4.76 4.42 3iqgX1 ASN 149 HB2 -0.04 -0.07 0.09 -0.04 2.88 2.81 3iqgX1 ASN 149 HB3 -0.01 0.35 0.16 -0.04 2.79 3.25 3iqgX1 ASN 149 HD21 -0.09 -0.32 0.02 -0.04 7.03 6.60 3iqgX1 ASN 149 HD22 -0.09 0.48 0.14 -0.04 7.74 8.23 3iqgX1 PRO 150 HA 0.18 0.04 0.43 -0.51 4.44 4.58 3iqgX1 PRO 150 HB2 0.04 0.08 -0.03 -0.04 2.28 2.33 3iqgX1 PRO 150 HB3 0.05 0.00 0.16 -0.04 2.02 2.19 3iqgX1 PRO 150 HG2 0.03 0.17 0.10 -0.04 2.03 2.28 3iqgX1 PRO 150 HG3 0.03 0.09 0.03 -0.04 2.03 2.14 3iqgX1 PRO 150 HD2 0.02 0.15 0.09 -0.04 3.68 3.89 3iqgX1 PRO 150 HD3 0.03 0.03 0.10 -0.04 3.65 3.77 3iqgX1 GLN 151 H 0.02 0.51 -0.37 -0.55 8.47 8.08 3iqgX1 GLN 151 HA 0.03 0.04 0.29 -0.75 4.36 3.96 3iqgX1 GLN 151 HB2 0.02 0.17 0.06 -0.04 2.15 2.35 3iqgX1 GLN 151 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 3iqgX1 GLN 151 HG2 0.03 0.02 -0.06 -0.04 2.40 2.35 3iqgX1 GLN 151 HG3 0.03 -0.01 -0.14 -0.04 2.39 2.23 3iqgX1 GLN 151 HE21 -0.00 0.04 -0.05 -0.04 6.97 6.92 3iqgX1 GLN 151 HE22 0.02 0.02 -0.05 -0.04 7.69 7.63 3iqgX1 ILE 152 H -0.04 0.47 -0.18 -0.55 8.25 7.94 3iqgX1 ILE 152 HA 0.01 0.11 0.47 -0.75 4.18 4.01 3iqgX1 ILE 152 HB -0.07 0.09 0.14 -0.04 1.89 2.02 3iqgX1 ILE 152 HG12 -0.10 0.14 0.05 -0.04 1.49 1.54 3iqgX1 ILE 152 HG13 -0.08 -0.12 -0.01 -0.04 1.21 0.96 3iqgX1 ILE 152 HG23 -0.39 0.05 -0.16 -0.04 0.93 0.39 3iqgX1 ILE 152 HD13 0.19 0.02 0.04 -0.04 0.88 1.09 3iqgX1 HIS 153 H -0.08 0.34 -0.27 -0.55 8.41 7.86 3iqgX1 HIS 153 HA 0.03 -0.12 0.63 -0.75 4.63 4.41 3iqgX1 HIS 153 HB2 0.01 0.20 0.19 -0.04 3.26 3.63 3iqgX1 HIS 153 HB3 0.02 -0.05 0.09 -0.04 3.20 3.21 3iqgX1 HIS 153 HD2 -0.02 0.05 -0.42 -0.04 6.97 6.54 3iqgX1 HIS 153 HE1 -0.02 0.04 0.03 -0.04 7.75 7.76 3iqgX1 ARG 154 H 0.09 0.56 -0.01 -0.55 8.46 8.54 3iqgX1 ARG 154 HA 0.07 0.15 0.58 -0.75 4.34 4.39 3iqgX1 ARG 154 HB2 0.03 -0.08 0.13 -0.04 1.90 1.95 3iqgX1 ARG 154 HB3 0.02 0.10 0.09 -0.04 1.80 1.98 3iqgX1 ARG 154 HG2 -0.02 0.05 -0.12 -0.04 1.67 1.54 3iqgX1 ARG 154 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.61 3iqgX1 ARG 154 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.06 3iqgX1 ARG 154 HD3 -0.02 0.01 -0.06 -0.04 3.22 3.11 3iqgX1 GLU 155 H 0.05 0.37 -0.22 -0.55 8.60 8.25 3iqgX1 GLU 155 HA 0.05 0.15 0.61 -0.75 4.29 4.34 3iqgX1 GLU 155 HB2 0.06 -0.02 0.11 -0.04 2.09 2.20 3iqgX1 GLU 155 HB3 0.06 -0.01 0.03 -0.04 1.99 2.03 3iqgX1 GLU 155 HG2 0.03 0.01 -0.02 -0.04 2.34 2.32 3iqgX1 GLU 155 HG3 0.03 0.06 -0.01 -0.04 2.34 2.37 3iqgX1 THR 156 H 0.08 0.13 -0.20 -0.55 8.28 7.75 3iqgX1 THR 156 HA 0.10 0.24 0.89 -0.75 4.39 4.87 3iqgX1 THR 156 HB 0.08 -0.04 0.02 -0.04 4.32 4.34 3iqgX1 THR 156 HG23 0.11 0.02 -0.15 -0.04 1.22 1.15 3iqgX1 THR 157 H 0.10 0.15 0.22 -0.55 8.28 8.21 3iqgX1 THR 157 HA 0.10 0.02 0.25 -0.75 4.39 4.00 3iqgX1 THR 157 HB 0.22 0.04 0.16 -0.04 4.32 4.70 3iqgX1 THR 157 HG23 0.10 -0.02 -0.03 -0.04 1.22 1.23 3iqgX1 GLY 158 H 0.14 0.73 0.03 -0.55 8.43 8.78 3iqgX1 GLY 158 HA2 0.13 -0.05 0.43 -0.51 4.01 4.00 3iqgX1 GLY 158 HA3 0.15 0.14 0.31 -0.51 4.01 4.10 3iqgX1 PRO 159 HA 0.26 0.03 0.51 -0.51 4.44 4.73 3iqgX1 PRO 159 HB2 0.18 0.09 -0.03 -0.04 2.28 2.49 3iqgX1 PRO 159 HB3 0.33 0.01 0.03 -0.04 2.02 2.35 3iqgX1 PRO 159 HG2 0.16 0.19 -0.14 -0.04 2.03 2.20 3iqgX1 PRO 159 HG3 0.35 0.00 -0.02 -0.04 2.03 2.32 3iqgX1 PRO 159 HD2 0.15 -0.05 -0.74 -0.04 3.68 3.00 3iqgX1 PRO 159 HD3 0.17 0.18 -0.15 -0.04 3.65 3.81 3iqgX1 GLU 160 H 0.12 0.73 -0.17 -0.55 8.60 8.73 3iqgX1 GLU 160 HA 0.07 0.03 0.49 -0.75 4.29 4.13 3iqgX1 GLU 160 HB2 0.07 0.09 0.10 -0.04 2.09 2.31 3iqgX1 GLU 160 HB3 0.05 0.00 -0.06 -0.04 1.99 1.94 3iqgX1 GLU 160 HG2 0.06 0.02 0.04 -0.04 2.34 2.43 3iqgX1 GLU 160 HG3 0.08 0.15 0.05 -0.04 2.34 2.58 3iqgX1 ILE 161 H 0.09 0.48 -0.11 -0.55 8.25 8.17 3iqgX1 ILE 161 HA 0.02 0.01 0.47 -0.75 4.18 3.93 3iqgX1 ILE 161 HB 0.11 0.16 0.13 -0.04 1.89 2.25 3iqgX1 ILE 161 HG12 0.03 -0.06 -0.06 -0.04 1.49 1.36 3iqgX1 ILE 161 HG13 0.06 0.14 0.04 -0.04 1.21 1.41 3iqgX1 ILE 161 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.76 3iqgX1 ILE 161 HD13 0.05 -0.05 -0.11 -0.04 0.88 0.73 3iqgX1 TRP 162 H 0.19 0.57 -0.11 -0.55 7.97 8.06 3iqgX1 TRP 162 HA -0.18 -0.02 0.34 -0.75 4.62 4.00 3iqgX1 TRP 162 HB2 -0.47 0.00 0.05 -0.04 3.23 2.77 3iqgX1 TRP 162 HB3 -0.61 0.12 0.17 -0.04 3.23 2.87 3iqgX1 TRP 162 HD1 -0.70 0.01 -0.12 -0.04 7.22 6.37 3iqgX1 TRP 162 HE1 -0.18 0.02 -0.06 -0.04 10.20 9.94 3iqgX1 TRP 162 HE3 -0.12 -0.07 -0.04 -0.04 7.59 7.32 3iqgX1 TRP 162 HZ2 0.01 0.02 0.01 -0.04 7.44 7.44 3iqgX1 TRP 162 HZ3 0.01 0.06 -0.04 -0.04 7.13 7.12 3iqgX1 TRP 162 HH2 0.02 0.06 0.01 -0.04 7.19 7.25 3iqgX1 LYS 163 H 0.04 0.67 -0.09 -0.55 8.42 8.49 3iqgX1 LYS 163 HA -0.17 0.02 0.35 -0.75 4.32 3.77 3iqgX1 LYS 163 HB2 0.03 0.05 0.16 -0.04 1.87 2.07 3iqgX1 LYS 163 HB3 -0.00 -0.03 0.02 -0.04 1.79 1.74 3iqgX1 LYS 163 HG2 0.08 -0.03 0.02 -0.04 1.46 1.48 3iqgX1 LYS 163 HG3 0.12 0.02 0.05 -0.04 1.46 1.61 3iqgX1 LYS 163 HD2 0.09 -0.03 -0.02 -0.04 1.69 1.69 3iqgX1 LYS 163 HD3 0.15 -0.02 -0.04 -0.04 1.68 1.73 3iqgX1 LYS 163 HE2 0.09 0.18 -0.30 -0.04 2.99 2.91 3iqgX1 LYS 163 HE3 0.07 -0.02 -0.05 -0.04 2.99 2.94 3iqgX1 ASP 164 H -0.04 0.60 -0.08 -0.55 8.40 8.33 3iqgX1 ASP 164 HA -0.06 0.05 0.36 -0.75 4.63 4.23 3iqgX1 ASP 164 HB2 -0.03 0.08 0.10 -0.04 2.71 2.82 3iqgX1 ASP 164 HB3 -0.03 -0.08 0.07 -0.04 2.70 2.62 3iqgX1 THR 165 H -0.16 0.37 -0.43 -0.55 8.28 7.50 3iqgX1 THR 165 HA -0.12 0.21 0.87 -0.75 4.39 4.59 3iqgX1 THR 165 HB -0.14 -0.07 0.08 -0.04 4.32 4.15 3iqgX1 THR 165 HG23 -0.06 0.00 -0.10 -0.04 1.22 1.02 3iqgX1 ASP 166 H -0.26 0.43 -0.29 -0.55 8.40 7.73 3iqgX1 ASP 166 HA -0.33 0.04 0.35 -0.75 4.63 3.94 3iqgX1 ASP 166 HB2 -0.18 0.13 -0.05 -0.04 2.71 2.57 3iqgX1 ASP 166 HB3 -0.18 -0.04 0.21 -0.04 2.70 2.64 3iqgX1 GLY 167 H -1.03 0.63 -0.03 -0.55 8.43 7.46 3iqgX1 GLY 167 HA2 -2.50 -0.06 0.29 -0.51 4.01 1.23 3iqgX1 GLY 167 HA3 -1.51 0.07 0.45 -0.51 4.01 2.51 3iqgX1 LYS 168 H -0.35 0.42 -0.49 -0.55 8.42 7.44 3iqgX1 LYS 168 HA -0.13 0.14 0.46 -0.75 4.32 4.04 3iqgX1 LYS 168 HB2 -0.13 0.06 0.08 -0.04 1.87 1.84 3iqgX1 LYS 168 HB3 -0.08 -0.10 0.07 -0.04 1.79 1.65 3iqgX1 LYS 168 HG2 -0.11 -0.04 -0.03 -0.04 1.46 1.24 3iqgX1 LYS 168 HG3 -0.18 0.21 -0.02 -0.04 1.46 1.42 3iqgX1 LYS 168 HD2 -0.09 -0.00 0.01 -0.04 1.69 1.56 3iqgX1 LYS 168 HD3 -0.07 -0.06 0.01 -0.04 1.68 1.52 3iqgX1 LYS 168 HE2 -0.10 0.05 0.01 -0.04 2.99 2.91 3iqgX1 LYS 168 HE3 -0.06 -0.07 -0.00 -0.04 2.99 2.81 3iqgX1 VAL 169 H -0.16 -0.01 -0.28 -0.55 8.24 7.24 3iqgX1 VAL 169 HA -0.01 -0.01 0.34 -0.75 4.13 3.70 3iqgX1 VAL 169 HB 0.00 -0.01 -0.05 -0.04 2.12 2.02 3iqgX1 VAL 169 HG13 0.16 -0.01 -0.19 -0.04 0.97 0.90 3iqgX1 VAL 169 HG23 0.06 -0.02 -0.22 -0.04 0.95 0.72 3iqgX1 ASP 170 H 0.03 0.49 0.41 -0.55 8.40 8.78 3iqgX1 ASP 170 HA 0.09 0.22 0.92 -0.75 4.63 5.11 3iqgX1 ASP 170 HB2 0.08 -0.00 0.13 -0.04 2.71 2.88 3iqgX1 ASP 170 HB3 0.11 -0.04 0.06 -0.04 2.70 2.79 3iqgX1 VAL 171 H 0.03 0.35 0.32 -0.55 8.24 8.39 3iqgX1 VAL 171 HA 0.03 0.23 0.96 -0.75 4.13 4.59 3iqgX1 VAL 171 HB -0.08 -0.09 0.05 -0.04 2.12 1.96 3iqgX1 VAL 171 HG13 -0.19 -0.02 -0.16 -0.04 0.97 0.57 3iqgX1 VAL 171 HG23 0.01 0.01 -0.25 -0.04 0.95 0.68 3iqgX1 VAL 172 H 0.00 0.59 0.32 -0.55 8.24 8.60 3iqgX1 VAL 172 HA -0.02 0.34 1.02 -0.75 4.13 4.72 3iqgX1 VAL 172 HB 0.01 -0.04 0.08 -0.04 2.12 2.13 3iqgX1 VAL 172 HG13 -0.01 -0.04 -0.20 -0.04 0.97 0.68 3iqgX1 VAL 172 HG23 0.04 0.01 -0.17 -0.04 0.95 0.79 3iqgX1 VAL 173 H -0.05 0.71 0.36 -0.55 8.24 8.72 3iqgX1 VAL 173 HA -0.06 0.28 1.03 -0.75 4.13 4.63 3iqgX1 VAL 173 HB -0.07 -0.05 0.06 -0.04 2.12 2.02 3iqgX1 VAL 173 HG13 -0.07 -0.02 -0.16 -0.04 0.97 0.68 3iqgX1 VAL 173 HG23 -0.11 0.02 -0.23 -0.04 0.95 0.58 3iqgX1 ALA 174 H -0.05 0.71 0.28 -0.55 8.40 8.80 3iqgX1 ALA 174 HA -0.06 0.08 0.93 -0.75 4.34 4.54 3iqgX1 ALA 174 HB3 -0.06 0.01 -0.06 -0.04 1.41 1.25 3iqgX1 GLY 175 H -0.06 0.16 0.18 -0.55 8.43 8.17 3iqgX1 GLY 175 HA2 -0.05 0.18 0.77 -0.51 4.01 4.40 3iqgX1 GLY 175 HA3 -0.05 0.00 0.34 -0.51 4.01 3.79 3iqgX1 VAL 176 H -0.05 0.57 0.39 -0.55 8.24 8.60 3iqgX1 VAL 176 HA -0.05 -0.05 0.89 -0.75 4.13 4.16 3iqgX1 VAL 176 HB -0.05 0.06 0.23 -0.04 2.12 2.31 3iqgX1 VAL 176 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 3iqgX1 VAL 176 HG23 -0.04 0.01 0.01 -0.04 0.95 0.89 3iqgX1 GLY 177 H -0.05 -0.04 0.18 -0.55 8.43 7.98 3iqgX1 GLY 177 HA2 0.02 0.09 0.88 -0.51 4.01 4.49 3iqgX1 GLY 177 HA3 -0.02 0.18 0.51 -0.51 4.01 4.18 3iqgX1 THR 178 H -0.13 0.09 0.19 -0.55 8.28 7.88 3iqgX1 THR 178 HA -0.07 0.24 0.79 -0.75 4.39 4.59 3iqgX1 THR 178 HB -0.22 0.25 0.11 -0.04 4.32 4.42 3iqgX1 THR 178 HG23 -0.75 -0.00 -0.05 -0.04 1.22 0.37 3iqgX1 GLY 179 H -0.05 -0.15 -0.08 -0.55 8.43 7.60 3iqgX1 GLY 179 HA2 -0.04 -0.03 0.32 -0.51 4.01 3.74 3iqgX1 GLY 179 HA3 -0.01 0.31 0.43 -0.51 4.01 4.23 3iqgX1 GLY 180 H -0.04 -0.02 -0.38 -0.55 8.43 7.44 3iqgX1 GLY 180 HA2 0.03 0.25 0.33 -0.51 4.01 4.11 3iqgX1 GLY 180 HA3 0.06 0.02 0.15 -0.51 4.01 3.73 3iqgX1 SER 181 H -0.19 -0.02 -0.16 -0.55 8.46 7.54 3iqgX1 SER 181 HA -1.06 0.12 0.40 -0.75 4.49 3.20 3iqgX1 SER 181 HB2 -0.21 -0.02 0.09 -0.04 3.95 3.77 3iqgX1 SER 181 HB3 -0.32 0.11 -0.01 -0.04 3.93 3.66 3iqgX1 ILE 182 H -0.11 0.03 -0.13 -0.55 8.25 7.49 3iqgX1 ILE 182 HA -0.05 0.00 0.28 -0.75 4.18 3.65 3iqgX1 ILE 182 HB -0.05 0.00 0.00 -0.04 1.89 1.80 3iqgX1 ILE 182 HG12 -0.02 0.00 -0.20 -0.04 1.49 1.22 3iqgX1 ILE 182 HG13 -0.02 0.00 -0.14 -0.04 1.21 1.01 3iqgX1 ILE 182 HG23 -0.04 0.00 -0.05 -0.04 0.93 0.80 3iqgX1 ILE 182 HD13 -0.02 -0.00 -0.09 -0.04 0.88 0.72 3iqgX1 THR 183 H -0.03 0.45 -0.25 -0.55 8.28 7.90 3iqgX1 THR 183 HA 0.00 0.08 0.38 -0.75 4.39 4.09 3iqgX1 THR 183 HB 0.01 0.03 0.19 -0.04 4.32 4.51 3iqgX1 THR 183 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 3iqgX1 GLY 184 H 0.03 0.54 0.01 -0.55 8.43 8.46 3iqgX1 GLY 184 HA2 0.05 0.07 0.34 -0.51 4.01 3.96 3iqgX1 GLY 184 HA3 0.12 0.07 0.33 -0.51 4.01 4.02 3iqgX1 ILE 185 H 0.02 0.52 -0.11 -0.55 8.25 8.13 3iqgX1 ILE 185 HA 0.08 0.04 0.32 -0.75 4.18 3.88 3iqgX1 ILE 185 HB -0.00 0.02 0.05 -0.04 1.89 1.91 3iqgX1 ILE 185 HG12 0.07 0.01 -0.18 -0.04 1.49 1.35 3iqgX1 ILE 185 HG13 0.02 -0.06 0.04 -0.04 1.21 1.16 3iqgX1 ILE 185 HG23 0.05 0.01 -0.18 -0.04 0.93 0.78 3iqgX1 ILE 185 HD13 -0.05 -0.04 -0.15 -0.04 0.88 0.60 3iqgX1 SER 186 H 0.02 0.46 -0.27 -0.55 8.46 8.12 3iqgX1 SER 186 HA 0.04 0.02 0.34 -0.75 4.49 4.13 3iqgX1 SER 186 HB2 0.01 0.07 0.16 -0.04 3.95 4.15 3iqgX1 SER 186 HB3 0.02 0.05 0.03 -0.04 3.93 3.99 3iqgX1 ARG 187 H 0.01 0.57 -0.09 -0.55 8.46 8.41 3iqgX1 ARG 187 HA -0.01 0.04 0.45 -0.75 4.34 4.06 3iqgX1 ARG 187 HB2 0.00 0.06 0.16 -0.04 1.90 2.08 3iqgX1 ARG 187 HB3 -0.02 -0.02 0.00 -0.04 1.80 1.72 3iqgX1 ARG 187 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 3iqgX1 ARG 187 HG3 0.00 0.07 0.07 -0.04 1.67 1.77 3iqgX1 ARG 187 HD2 0.01 -0.04 -0.11 -0.04 3.22 3.04 3iqgX1 ARG 187 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.14 3iqgX1 ALA 188 H 0.02 0.57 -0.12 -0.55 8.40 8.32 3iqgX1 ALA 188 HA -0.11 0.01 0.51 -0.75 4.34 4.00 3iqgX1 ALA 188 HB3 0.12 0.03 0.16 -0.04 1.41 1.68 3iqgX1 ILE 189 H 0.07 0.53 -0.07 -0.55 8.25 8.24 3iqgX1 ILE 189 HA 0.11 0.04 0.27 -0.75 4.18 3.84 3iqgX1 ILE 189 HB 0.11 0.02 0.07 -0.04 1.89 2.04 3iqgX1 ILE 189 HG12 0.30 0.00 -0.07 -0.04 1.49 1.68 3iqgX1 ILE 189 HG13 0.19 -0.03 0.01 -0.04 1.21 1.34 3iqgX1 ILE 189 HG23 0.22 0.04 -0.14 -0.04 0.93 1.00 3iqgX1 ILE 189 HD13 0.16 -0.02 -0.11 -0.04 0.88 0.88 3iqgX1 LYS 190 H 0.01 0.60 0.00 -0.55 8.42 8.47 3iqgX1 LYS 190 HA 0.00 0.29 0.46 -0.75 4.32 4.31 3iqgX1 LYS 190 HB2 -0.00 0.03 0.08 -0.04 1.87 1.93 3iqgX1 LYS 190 HB3 0.00 -0.04 -0.04 -0.04 1.79 1.67 3iqgX1 LYS 190 HG2 0.04 0.06 0.10 -0.04 1.46 1.62 3iqgX1 LYS 190 HG3 0.03 -0.07 0.10 -0.04 1.46 1.48 3iqgX1 LYS 190 HD2 0.02 -0.08 -0.01 -0.04 1.69 1.57 3iqgX1 LYS 190 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 3iqgX1 LYS 190 HE2 0.04 0.19 0.01 -0.04 2.99 3.19 3iqgX1 LYS 190 HE3 0.04 -0.16 -0.07 -0.04 2.99 2.76 3iqgX1 LEU 191 H -0.07 0.43 -0.14 -0.55 8.37 8.04 3iqgX1 LEU 191 HA -0.07 0.16 0.72 -0.75 4.35 4.40 3iqgX1 LEU 191 HB2 -0.08 0.14 0.18 -0.04 1.64 1.83 3iqgX1 LEU 191 HB3 -0.07 -0.05 0.04 -0.04 1.64 1.52 3iqgX1 LEU 191 HG -0.03 -0.01 0.05 -0.04 1.64 1.61 3iqgX1 LEU 191 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.82 3iqgX1 LEU 191 HD23 -0.02 0.01 -0.19 -0.04 0.89 0.64 3iqgX1 ASP 192 H -0.22 0.35 0.21 -0.55 8.40 8.18 3iqgX1 ASP 192 HA -0.30 0.05 0.45 -0.75 4.63 4.07 3iqgX1 ASP 192 HB2 -0.77 0.13 0.23 -0.04 2.71 2.26 3iqgX1 ASP 192 HB3 -0.68 -0.04 0.09 -0.04 2.70 2.03 3iqgX1 PHE 193 H -0.37 0.35 -0.01 -0.55 8.34 7.75 3iqgX1 PHE 193 HA -0.47 0.17 0.80 -0.75 4.62 4.37 3iqgX1 PHE 193 HB2 -1.17 0.05 0.11 -0.04 3.15 2.11 3iqgX1 PHE 193 HB3 -2.34 -0.02 0.11 -0.04 3.06 0.77 3iqgX1 PHE 193 HD2 -0.54 0.01 -0.19 -0.04 7.28 6.52 3iqgX1 PHE 193 HE2 -0.08 -0.05 -0.12 -0.04 7.38 7.09 3iqgX1 PHE 193 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.22 3iqgX1 GLY 194 H -0.15 -0.02 -0.65 -0.55 8.43 7.06 3iqgX1 GLY 194 HA2 -0.05 0.20 0.20 -0.51 4.01 3.85 3iqgX1 GLY 194 HA3 -0.04 -0.02 0.16 -0.51 4.01 3.61 3iqgX1 LYS 195 H -0.05 0.53 -0.04 -0.55 8.42 8.31 3iqgX1 LYS 195 HA 0.10 0.14 0.88 -0.75 4.32 4.68 3iqgX1 LYS 195 HB2 0.34 0.07 -0.06 -0.04 1.87 2.18 3iqgX1 LYS 195 HB3 0.25 -0.08 -0.02 -0.04 1.79 1.91 3iqgX1 LYS 195 HG2 0.19 -0.08 -0.33 -0.04 1.46 1.19 3iqgX1 LYS 195 HG3 0.17 -0.06 -0.02 -0.04 1.46 1.52 3iqgX1 LYS 195 HD2 0.37 0.01 0.01 -0.04 1.69 2.04 3iqgX1 LYS 195 HD3 0.40 0.01 -0.06 -0.04 1.68 1.99 3iqgX1 LYS 195 HE2 0.12 -0.08 -0.06 -0.04 2.99 2.93 3iqgX1 LYS 195 HE3 0.11 -0.11 -0.03 -0.04 2.99 2.93 3iqgX1 GLN 196 H 0.08 0.18 0.11 -0.55 8.47 8.29 3iqgX1 GLN 196 HA 0.05 0.08 0.45 -0.75 4.36 4.19 3iqgX1 GLN 196 HB2 0.04 0.01 0.10 -0.04 2.15 2.26 3iqgX1 GLN 196 HB3 0.05 -0.01 0.22 -0.04 2.02 2.23 3iqgX1 GLN 196 HG2 0.04 -0.05 0.09 -0.04 2.40 2.43 3iqgX1 GLN 196 HG3 0.05 0.09 0.02 -0.04 2.39 2.51 3iqgX1 GLN 196 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.89 3iqgX1 GLN 196 HE22 0.03 0.09 -0.01 -0.04 7.69 7.76 3iqgX1 ILE 197 H 0.08 0.36 0.01 -0.55 8.25 8.15 3iqgX1 ILE 197 HA 0.09 0.21 0.48 -0.75 4.18 4.21 3iqgX1 ILE 197 HB 0.08 -0.05 -0.32 -0.04 1.89 1.56 3iqgX1 ILE 197 HG12 0.08 0.14 -0.07 -0.04 1.49 1.60 3iqgX1 ILE 197 HG13 0.06 -0.07 -0.33 -0.04 1.21 0.83 3iqgX1 ILE 197 HG23 0.15 0.02 -0.27 -0.04 0.93 0.79 3iqgX1 ILE 197 HD13 0.08 -0.05 -0.22 -0.04 0.88 0.65 3iqgX1 THR 198 H 0.09 0.62 0.38 -0.55 8.28 8.82 3iqgX1 THR 198 HA 0.07 0.16 0.89 -0.75 4.39 4.76 3iqgX1 THR 198 HB 0.12 -0.05 0.19 -0.04 4.32 4.54 3iqgX1 THR 198 HG23 0.12 -0.02 -0.19 -0.04 1.22 1.09 3iqgX1 SER 199 H 0.03 0.26 0.16 -0.55 8.46 8.37 3iqgX1 SER 199 HA 0.01 0.12 0.90 -0.75 4.49 4.77 3iqgX1 SER 199 HB2 0.01 0.16 0.34 -0.04 3.95 4.43 3iqgX1 SER 199 HB3 0.00 -0.12 0.02 -0.04 3.93 3.79 3iqgX1 VAL 200 H -0.02 0.74 0.36 -0.55 8.24 8.77 3iqgX1 VAL 200 HA -0.02 0.29 0.97 -0.75 4.13 4.62 3iqgX1 VAL 200 HB -0.06 -0.06 0.18 -0.04 2.12 2.13 3iqgX1 VAL 200 HG13 -0.05 -0.02 -0.27 -0.04 0.97 0.59 3iqgX1 VAL 200 HG23 -0.07 0.04 -0.26 -0.04 0.95 0.61 3iqgX1 ALA 201 H -0.02 0.54 0.34 -0.55 8.40 8.71 3iqgX1 ALA 201 HA -0.04 0.19 0.85 -0.75 4.34 4.59 3iqgX1 ALA 201 HB3 -0.03 -0.02 0.08 -0.04 1.41 1.41 3iqgX1 VAL 202 H -0.05 0.36 0.34 -0.55 8.24 8.34 3iqgX1 VAL 202 HA -0.05 0.43 1.04 -0.75 4.13 4.80 3iqgX1 VAL 202 HB -0.06 -0.19 -0.08 -0.04 2.12 1.75 3iqgX1 VAL 202 HG13 -0.06 0.01 -0.26 -0.04 0.97 0.63 3iqgX1 VAL 202 HG23 -0.05 0.04 -0.28 -0.04 0.95 0.61 3iqgX1 GLU 203 H -0.06 0.68 0.33 -0.55 8.60 9.01 3iqgX1 GLU 203 HA -0.09 0.06 0.84 -0.75 4.29 4.35 3iqgX1 GLU 203 HB2 -0.08 0.06 0.21 -0.04 2.09 2.23 3iqgX1 GLU 203 HB3 -0.06 -0.02 -0.11 -0.04 1.99 1.76 3iqgX1 GLU 203 HG2 -0.04 0.10 -0.14 -0.04 2.34 2.22 3iqgX1 GLU 203 HG3 -0.06 0.11 -0.31 -0.04 2.34 2.05 3iqgX1 PRO 204 HA -0.12 0.34 0.80 -0.51 4.44 4.95 3iqgX1 PRO 204 HB2 -0.30 -0.05 0.06 -0.04 2.28 1.96 3iqgX1 PRO 204 HB3 -0.29 -0.04 0.15 -0.04 2.02 1.79 3iqgX1 PRO 204 HG2 -1.34 0.17 0.05 -0.04 2.03 0.86 3iqgX1 PRO 204 HG3 -0.48 0.01 0.01 -0.04 2.03 1.53 3iqgX1 PRO 204 HD2 -0.22 0.22 0.28 -0.04 3.68 3.92 3iqgX1 PRO 204 HD3 -0.20 0.05 0.29 -0.04 3.65 3.75 3iqgX1 VAL 205 H -0.05 0.48 0.11 -0.55 8.24 8.23 3iqgX1 VAL 205 HA -0.03 0.13 0.44 -0.75 4.13 3.92 3iqgX1 VAL 205 HB -0.02 -0.07 -0.19 -0.04 2.12 1.80 3iqgX1 VAL 205 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.79 3iqgX1 VAL 205 HG23 -0.01 0.04 -0.02 -0.04 0.95 0.93 3iqgX1 GLU 206 H -0.03 -0.10 -0.25 -0.55 8.60 7.68 3iqgX1 GLU 206 HA 0.02 0.16 0.44 -0.75 4.29 4.15 3iqgX1 GLU 206 HB2 0.09 -0.12 -0.10 -0.04 2.09 1.92 3iqgX1 GLU 206 HB3 0.07 0.26 -0.01 -0.04 1.99 2.26 3iqgX1 GLU 206 HG2 0.06 0.12 0.13 -0.04 2.34 2.61 3iqgX1 GLU 206 HG3 0.03 0.05 0.04 -0.04 2.34 2.41 3iqgX1 SER 207 H -0.05 0.19 -0.51 -0.55 8.46 7.55 3iqgX1 SER 207 HA 0.02 0.31 0.72 -0.75 4.49 4.79 3iqgX1 SER 207 HB2 0.13 0.32 -0.06 -0.04 3.95 4.29 3iqgX1 SER 207 HB3 -0.02 -0.13 0.24 -0.04 3.93 3.99 3iqgX1 PRO 208 HA -0.04 0.03 0.32 -0.51 4.44 4.24 3iqgX1 PRO 208 HB2 -0.02 -0.09 0.13 -0.04 2.28 2.27 3iqgX1 PRO 208 HB3 -0.02 0.04 0.01 -0.04 2.02 2.01 3iqgX1 PRO 208 HG2 -0.00 0.00 0.00 -0.04 2.03 1.99 3iqgX1 PRO 208 HG3 -0.01 0.18 0.05 -0.04 2.03 2.21 3iqgX1 PRO 208 HD2 0.00 0.20 -0.11 -0.04 3.68 3.73 3iqgX1 PRO 208 HD3 -0.00 0.23 -0.33 -0.04 3.65 3.51 3iqgX1 VAL 209 H -0.02 0.44 -0.03 -0.55 8.24 8.08 3iqgX1 VAL 209 HA 0.00 0.12 0.10 -0.75 4.13 3.60 3iqgX1 VAL 209 HB 0.02 0.06 -0.16 -0.04 2.12 1.99 3iqgX1 VAL 209 HG13 0.02 0.05 -0.30 -0.04 0.97 0.70 3iqgX1 VAL 209 HG23 -0.03 -0.01 -0.23 -0.04 0.95 0.64 3iqgX1 ILE 210 H -0.03 0.05 -0.15 -0.55 8.25 7.57 3iqgX1 ILE 210 HA -0.01 0.13 0.45 -0.75 4.18 4.00 3iqgX1 ILE 210 HB -0.02 -0.05 -0.03 -0.04 1.89 1.74 3iqgX1 ILE 210 HG12 -0.03 0.07 -0.03 -0.04 1.49 1.47 3iqgX1 ILE 210 HG13 -0.04 -0.10 0.01 -0.04 1.21 1.04 3iqgX1 ILE 210 HG23 -0.01 0.03 -0.15 -0.04 0.93 0.76 3iqgX1 ILE 210 HD13 -0.04 -0.00 -0.04 -0.04 0.88 0.76 3iqgX1 SER 211 H -0.02 0.01 -0.28 -0.55 8.46 7.63 3iqgX1 SER 211 HA -0.00 0.09 0.37 -0.75 4.49 4.19 3iqgX1 SER 211 HB2 -0.01 0.15 0.05 -0.04 3.95 4.09 3iqgX1 SER 211 HB3 -0.01 0.07 -0.07 -0.04 3.93 3.88 3iqgX1 GLN 212 H -0.00 0.48 -0.16 -0.55 8.47 8.24 3iqgX1 GLN 212 HA 0.00 0.04 0.35 -0.75 4.36 4.00 3iqgX1 GLN 212 HB2 0.00 -0.09 0.01 -0.04 2.15 2.03 3iqgX1 GLN 212 HB3 0.01 0.18 -0.33 -0.04 2.02 1.84 3iqgX1 GLN 212 HG2 0.00 0.03 -0.05 -0.04 2.40 2.33 3iqgX1 GLN 212 HG3 0.00 -0.02 -0.03 -0.04 2.39 2.30 3iqgX1 GLN 212 HE21 0.01 0.15 -0.01 -0.04 6.97 7.07 3iqgX1 GLN 212 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.61 3iqgX1 THR 213 H 0.00 0.52 -0.18 -0.55 8.28 8.08 3iqgX1 THR 213 HA 0.01 0.06 0.34 -0.75 4.39 4.05 3iqgX1 THR 213 HB 0.01 0.04 0.19 -0.04 4.32 4.51 3iqgX1 THR 213 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 3iqgX1 LEU 214 H 0.00 0.52 -0.19 -0.55 8.37 8.16 3iqgX1 LEU 214 HA 0.01 0.04 0.22 -0.75 4.35 3.86 3iqgX1 LEU 214 HB2 0.00 0.04 0.06 -0.04 1.64 1.70 3iqgX1 LEU 214 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 3iqgX1 LEU 214 HG 0.00 -0.01 0.03 -0.04 1.64 1.62 3iqgX1 LEU 214 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.75 3iqgX1 LEU 214 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 3iqgX1 ALA 215 H 0.00 0.32 -0.45 -0.55 8.40 7.72 3iqgX1 ALA 215 HA 0.00 0.09 0.65 -0.75 4.34 4.34 3iqgX1 ALA 215 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 3iqgX1 GLY 216 H 0.01 0.47 -0.35 -0.55 8.43 8.01 3iqgX1 GLY 216 HA2 0.01 0.03 0.30 -0.51 4.01 3.83 3iqgX1 GLY 216 HA3 0.01 -0.01 0.49 -0.51 4.01 3.98 3iqgX1 GLU 217 H 0.01 0.47 -0.18 -0.55 8.60 8.35 3iqgX1 GLU 217 HA 0.00 0.11 0.62 -0.75 4.29 4.27 3iqgX1 GLU 217 HB2 0.00 -0.05 -0.00 -0.04 2.09 2.00 3iqgX1 GLU 217 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 3iqgX1 GLU 217 HG2 0.00 -0.02 -0.05 -0.04 2.34 2.24 3iqgX1 GLU 217 HG3 0.00 0.12 -0.22 -0.04 2.34 2.20 3iqgX1 GLU 218 H 0.01 0.09 0.08 -0.55 8.60 8.23 3iqgX1 GLU 218 HA 0.01 0.03 0.41 -0.75 4.29 3.98 3iqgX1 GLU 218 HB2 0.01 0.02 0.10 -0.04 2.09 2.17 3iqgX1 GLU 218 HB3 0.01 -0.03 0.06 -0.04 1.99 1.98 3iqgX1 GLU 218 HG2 0.01 0.04 -0.38 -0.04 2.34 1.97 3iqgX1 GLU 218 HG3 0.01 0.00 -0.02 -0.04 2.34 2.29 3iqgX1 VAL 219 H 0.01 0.13 0.13 -0.55 8.24 7.95 3iqgX1 VAL 219 HA 0.01 0.02 0.54 -0.75 4.13 3.95 3iqgX1 VAL 219 HB 0.02 -0.00 0.16 -0.04 2.12 2.26 3iqgX1 VAL 219 HG13 0.03 -0.03 -0.15 -0.04 0.97 0.78 3iqgX1 VAL 219 HG23 0.02 0.02 -0.03 -0.04 0.95 0.92 3iqgX1 LYS 220 H 0.01 0.15 -0.06 -0.55 8.42 7.97 3iqgX1 LYS 220 HA 0.02 0.22 0.87 -0.75 4.32 4.67 3iqgX1 LYS 220 HB2 0.01 -0.04 0.12 -0.04 1.87 1.92 3iqgX1 LYS 220 HB3 0.01 0.06 0.02 -0.04 1.79 1.84 3iqgX1 LYS 220 HG2 0.01 0.03 -0.21 -0.04 1.46 1.25 3iqgX1 LYS 220 HG3 0.01 0.06 -0.45 -0.04 1.46 1.04 3iqgX1 LYS 220 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 3iqgX1 LYS 220 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 3iqgX1 LYS 220 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 3iqgX1 LYS 220 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 3iqgX1 PRO 221 HA 0.04 -0.06 0.57 -0.51 4.44 4.47 3iqgX1 PRO 221 HB2 0.05 0.02 0.02 -0.04 2.28 2.33 3iqgX1 PRO 221 HB3 0.06 -0.10 0.19 -0.04 2.02 2.13 3iqgX1 PRO 221 HG2 0.04 0.00 0.07 -0.04 2.03 2.10 3iqgX1 PRO 221 HG3 0.06 0.25 0.12 -0.04 2.03 2.41 3iqgX1 PRO 221 HD2 0.02 0.13 0.17 -0.04 3.68 3.96 3iqgX1 PRO 221 HD3 0.03 0.12 -0.19 -0.04 3.65 3.57 3iqgX1 GLY 222 H 0.07 0.08 0.27 -0.55 8.43 8.31 3iqgX1 GLY 222 HA2 0.04 0.10 0.61 -0.51 4.01 4.25 3iqgX1 GLY 222 HA3 0.05 0.25 0.41 -0.51 4.01 4.20 3iqgX1 PRO 223 HA -0.03 0.05 0.61 -0.51 4.44 4.56 3iqgX1 PRO 223 HB2 -0.01 -0.01 -0.03 -0.04 2.28 2.19 3iqgX1 PRO 223 HB3 -0.01 0.03 0.12 -0.04 2.02 2.11 3iqgX1 PRO 223 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 3iqgX1 PRO 223 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 3iqgX1 PRO 223 HD2 0.03 0.16 0.27 -0.04 3.68 4.09 3iqgX1 PRO 223 HD3 0.02 0.15 0.15 -0.04 3.65 3.93 3iqgX1 HIS 224 H -0.26 0.33 0.29 -0.55 8.41 8.22 3iqgX1 HIS 224 HA 0.01 0.11 0.59 -0.75 4.63 4.58 3iqgX1 HIS 224 HB2 0.00 -0.22 0.18 -0.04 3.26 3.18 3iqgX1 HIS 224 HB3 0.00 0.17 -0.23 -0.04 3.20 3.10 3iqgX1 HIS 224 HD2 0.01 0.30 -0.01 -0.04 6.97 7.22 3iqgX1 HIS 224 HE1 0.02 0.28 -0.05 -0.04 7.75 7.96 3iqgX1 LYS 225 H 0.15 0.06 0.17 -0.55 8.42 8.25 3iqgX1 LYS 225 HA -0.01 0.30 0.90 -0.75 4.32 4.75 3iqgX1 LYS 225 HB2 0.04 -0.03 0.07 -0.04 1.87 1.91 3iqgX1 LYS 225 HB3 0.03 0.01 0.18 -0.04 1.79 1.98 3iqgX1 LYS 225 HG2 0.01 0.11 -0.18 -0.04 1.46 1.35 3iqgX1 LYS 225 HG3 0.03 -0.05 -0.04 -0.04 1.46 1.36 3iqgX1 LYS 225 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 3iqgX1 LYS 225 HD3 0.02 0.08 -0.02 -0.04 1.68 1.72 3iqgX1 LYS 225 HE2 0.02 -0.06 -0.05 -0.04 2.99 2.85 3iqgX1 LYS 225 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 3iqgX1 ILE 226 H 0.66 0.13 -0.17 -0.55 8.25 8.32 3iqgX1 ILE 226 HA 0.07 0.11 0.48 -0.75 4.18 4.09 3iqgX1 ILE 226 HB 0.02 0.04 0.08 -0.04 1.89 1.99 3iqgX1 ILE 226 HG12 0.03 0.06 -0.12 -0.04 1.49 1.41 3iqgX1 ILE 226 HG13 0.10 -0.15 0.02 -0.04 1.21 1.14 3iqgX1 ILE 226 HG23 -0.01 0.02 -0.19 -0.04 0.93 0.70 3iqgX1 ILE 226 HD13 -0.07 0.00 -0.21 -0.04 0.88 0.56 3iqgX1 GLN 227 H 0.10 0.29 0.16 -0.55 8.47 8.48 3iqgX1 GLN 227 HA 0.11 0.09 0.19 -0.75 4.36 3.99 3iqgX1 GLN 227 HB2 0.30 -0.09 0.15 -0.04 2.15 2.46 3iqgX1 GLN 227 HB3 0.15 -0.01 0.03 -0.04 2.02 2.16 3iqgX1 GLN 227 HG2 0.08 0.05 0.04 -0.04 2.40 2.52 3iqgX1 GLN 227 HG3 0.13 0.13 0.11 -0.04 2.39 2.72 3iqgX1 GLN 227 HE21 0.14 0.04 0.06 -0.04 6.97 7.17 3iqgX1 GLN 227 HE22 0.14 0.02 0.10 -0.04 7.69 7.91 3iqgX1 GLY 228 H 0.11 0.22 0.18 -0.55 8.43 8.40 3iqgX1 GLY 228 HA2 0.07 -0.07 0.38 -0.51 4.01 3.88 3iqgX1 GLY 228 HA3 0.07 0.10 0.68 -0.51 4.01 4.36 3iqgX1 ILE 229 H 0.11 0.45 -0.16 -0.55 8.25 8.10 3iqgX1 ILE 229 HA 0.02 0.15 0.80 -0.75 4.18 4.40 3iqgX1 ILE 229 HB -0.04 0.11 0.20 -0.04 1.89 2.11 3iqgX1 ILE 229 HG12 -0.00 0.05 -0.07 -0.04 1.49 1.43 3iqgX1 ILE 229 HG13 -0.12 0.05 -0.19 -0.04 1.21 0.91 3iqgX1 ILE 229 HG23 -0.02 -0.03 -0.32 -0.04 0.93 0.52 3iqgX1 ILE 229 HD13 -0.08 -0.01 -0.11 -0.04 0.88 0.63 3iqgX1 GLY 230 H -0.04 0.39 0.38 -0.55 8.43 8.60 3iqgX1 GLY 230 HA2 -0.07 0.03 0.54 -0.51 4.01 4.00 3iqgX1 GLY 230 HA3 -0.16 0.04 0.46 -0.51 4.01 3.84 3iqgX1 ALA 231 H -0.05 0.14 0.11 -0.55 8.40 8.06 3iqgX1 ALA 231 HA 0.07 0.11 0.46 -0.75 4.34 4.22 3iqgX1 ALA 231 HB3 -0.26 0.01 0.07 -0.04 1.41 1.20 3iqgX1 GLY 232 H -0.06 -0.01 -0.21 -0.55 8.43 7.61 3iqgX1 GLY 232 HA2 0.04 -0.03 0.28 -0.51 4.01 3.79 3iqgX1 GLY 232 HA3 0.10 0.18 0.54 -0.51 4.01 4.31 3iqgX1 PHE 233 H -0.31 0.14 -0.13 -0.55 8.34 7.48 3iqgX1 PHE 233 HA -0.01 0.15 0.38 -0.75 4.62 4.39 3iqgX1 PHE 233 HB2 -0.04 0.04 0.03 -0.04 3.15 3.15 3iqgX1 PHE 233 HB3 -0.05 0.13 -0.10 -0.04 3.06 3.00 3iqgX1 PHE 233 HD2 -0.08 0.19 -0.45 -0.04 7.28 6.90 3iqgX1 PHE 233 HE2 -0.27 -0.04 -0.09 -0.04 7.38 6.94 3iqgX1 PHE 233 HZ -1.60 -0.10 -0.06 -0.04 7.32 5.53 3iqgX1 ILE 234 H 0.16 0.22 0.05 -0.55 8.25 8.13 3iqgX1 ILE 234 HA -0.04 0.08 0.72 -0.75 4.18 4.18 3iqgX1 ILE 234 HB 0.08 0.02 0.12 -0.04 1.89 2.07 3iqgX1 ILE 234 HG12 0.05 -0.08 -0.04 -0.04 1.49 1.38 3iqgX1 ILE 234 HG13 0.03 0.09 -0.01 -0.04 1.21 1.28 3iqgX1 ILE 234 HG23 0.03 0.04 -0.10 -0.04 0.93 0.86 3iqgX1 ILE 234 HD13 -0.00 0.02 -0.16 -0.04 0.88 0.69 3iqgX1 PRO 235 HA 0.39 0.08 0.45 -0.51 4.44 4.85 3iqgX1 PRO 235 HB2 0.24 0.11 0.11 -0.04 2.28 2.71 3iqgX1 PRO 235 HB3 0.42 -0.05 0.12 -0.04 2.02 2.47 3iqgX1 PRO 235 HG2 0.03 0.00 -0.34 -0.04 2.03 1.69 3iqgX1 PRO 235 HG3 -0.04 0.20 0.04 -0.04 2.03 2.19 3iqgX1 PRO 235 HD2 -0.03 0.04 0.13 -0.04 3.68 3.79 3iqgX1 PRO 235 HD3 -0.19 0.26 0.28 -0.04 3.65 3.96 3iqgX1 LYS 236 H 0.22 0.10 0.18 -0.55 8.42 8.36 3iqgX1 LYS 236 HA 0.09 0.11 0.44 -0.75 4.32 4.20 3iqgX1 LYS 236 HB2 0.12 -0.02 0.16 -0.04 1.87 2.09 3iqgX1 LYS 236 HB3 0.07 0.06 0.06 -0.04 1.79 1.94 3iqgX1 LYS 236 HG2 0.06 0.04 0.08 -0.04 1.46 1.60 3iqgX1 LYS 236 HG3 0.08 -0.05 0.06 -0.04 1.46 1.51 3iqgX1 LYS 236 HD2 0.05 -0.05 0.03 -0.04 1.69 1.68 3iqgX1 LYS 236 HD3 0.04 0.05 0.04 -0.04 1.68 1.78 3iqgX1 LYS 236 HE2 0.02 0.02 0.01 -0.04 2.99 3.01 3iqgX1 LYS 236 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 3iqgX1 ASN 237 H 0.12 0.28 -0.09 -0.55 8.53 8.29 3iqgX1 ASN 237 HA 0.04 0.16 0.50 -0.75 4.76 4.71 3iqgX1 ASN 237 HB2 0.04 0.10 0.05 -0.04 2.88 3.03 3iqgX1 ASN 237 HB3 0.02 -0.24 -0.03 -0.04 2.79 2.51 3iqgX1 ASN 237 HD21 0.02 0.16 -0.43 -0.04 7.03 6.74 3iqgX1 ASN 237 HD22 -0.00 0.12 -0.11 -0.04 7.74 7.71 3iqgX1 LEU 238 H 0.05 0.55 -0.51 -0.55 8.37 7.91 3iqgX1 LEU 238 HA 0.01 0.02 0.84 -0.75 4.35 4.46 3iqgX1 LEU 238 HB2 0.00 -0.14 -0.01 -0.04 1.64 1.45 3iqgX1 LEU 238 HB3 0.02 0.22 0.11 -0.04 1.64 1.95 3iqgX1 LEU 238 HG 0.00 0.01 -0.35 -0.04 1.64 1.26 3iqgX1 LEU 238 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.77 3iqgX1 LEU 238 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 3iqgX1 ASP 239 H 0.01 0.15 -0.04 -0.55 8.40 7.97 3iqgX1 ASP 239 HA 0.02 0.20 0.71 -0.75 4.63 4.80 3iqgX1 ASP 239 HB2 0.01 0.08 0.01 -0.04 2.71 2.77 3iqgX1 ASP 239 HB3 0.01 -0.03 0.16 -0.04 2.70 2.79 3iqgX1 LEU 240 H 0.01 0.35 0.01 -0.55 8.37 8.20 3iqgX1 LEU 240 HA 0.00 -0.01 0.23 -0.75 4.35 3.83 3iqgX1 LEU 240 HB2 0.01 0.03 0.03 -0.04 1.64 1.67 3iqgX1 LEU 240 HB3 0.01 0.08 0.01 -0.04 1.64 1.69 3iqgX1 LEU 240 HG 0.01 0.07 -0.01 -0.04 1.64 1.67 3iqgX1 LEU 240 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 3iqgX1 LEU 240 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.76 3iqgX1 SER 241 H 0.01 0.03 -0.31 -0.55 8.46 7.65 3iqgX1 SER 241 HA 0.01 0.13 0.38 -0.75 4.49 4.25 3iqgX1 SER 241 HB2 0.01 -0.03 -0.08 -0.04 3.95 3.81 3iqgX1 SER 241 HB3 0.01 0.07 0.01 -0.04 3.93 3.98 3iqgX1 ILE 242 H 0.01 0.27 -0.34 -0.55 8.25 7.63 3iqgX1 ILE 242 HA 0.01 0.31 0.97 -0.75 4.18 4.72 3iqgX1 ILE 242 HB 0.01 -0.04 0.08 -0.04 1.89 1.90 3iqgX1 ILE 242 HG12 0.01 -0.02 0.01 -0.04 1.49 1.45 3iqgX1 ILE 242 HG13 0.01 0.03 0.04 -0.04 1.21 1.24 3iqgX1 ILE 242 HG23 0.00 -0.00 -0.12 -0.04 0.93 0.78 3iqgX1 ILE 242 HD13 0.00 -0.05 -0.25 -0.04 0.88 0.54 3iqgX1 ILE 243 H 0.01 0.33 -0.25 -0.55 8.25 7.79 3iqgX1 ILE 243 HA 0.01 0.02 0.70 -0.75 4.18 4.16 3iqgX1 ILE 243 HB 0.00 0.16 0.09 -0.04 1.89 2.10 3iqgX1 ILE 243 HG12 -0.00 0.10 -0.11 -0.04 1.49 1.43 3iqgX1 ILE 243 HG13 -0.01 -0.10 -0.11 -0.04 1.21 0.95 3iqgX1 ILE 243 HG23 -0.00 -0.04 -0.21 -0.04 0.93 0.63 3iqgX1 ILE 243 HD13 -0.01 -0.03 -0.21 -0.04 0.88 0.59 3iqgX1 ASP 244 H 0.02 0.46 0.37 -0.55 8.40 8.70 3iqgX1 ASP 244 HA 0.02 0.19 0.68 -0.75 4.63 4.77 3iqgX1 ASP 244 HB2 0.04 -0.04 0.18 -0.04 2.71 2.84 3iqgX1 ASP 244 HB3 0.05 0.01 0.06 -0.04 2.70 2.78 3iqgX1 ARG 245 H 0.01 0.35 0.30 -0.55 8.46 8.57 3iqgX1 ARG 245 HA 0.02 0.16 0.76 -0.75 4.34 4.53 3iqgX1 ARG 245 HB2 0.05 0.06 -0.31 -0.04 1.90 1.65 3iqgX1 ARG 245 HB3 0.01 -0.08 -0.08 -0.04 1.80 1.61 3iqgX1 ARG 245 HG2 0.02 -0.03 -0.18 -0.04 1.67 1.44 3iqgX1 ARG 245 HG3 0.04 0.07 0.01 -0.04 1.67 1.76 3iqgX1 ARG 245 HD2 0.13 0.05 -0.11 -0.04 3.22 3.25 3iqgX1 ARG 245 HD3 0.02 -0.06 -0.15 -0.04 3.22 2.99 3iqgX1 VAL 246 H 0.01 0.28 0.11 -0.55 8.24 8.08 3iqgX1 VAL 246 HA -0.02 0.24 0.99 -0.75 4.13 4.59 3iqgX1 VAL 246 HB -0.01 0.03 0.01 -0.04 2.12 2.11 3iqgX1 VAL 246 HG13 -0.02 -0.05 -0.23 -0.04 0.97 0.62 3iqgX1 VAL 246 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 3iqgX1 GLU 247 H -0.03 0.65 0.26 -0.55 8.60 8.94 3iqgX1 GLU 247 HA -0.01 0.20 0.94 -0.75 4.29 4.66 3iqgX1 GLU 247 HB2 -0.04 -0.06 0.03 -0.04 2.09 1.98 3iqgX1 GLU 247 HB3 -0.03 0.04 -0.01 -0.04 1.99 1.96 3iqgX1 GLU 247 HG2 -0.03 -0.05 -0.28 -0.04 2.34 1.94 3iqgX1 GLU 247 HG3 -0.04 0.05 -0.11 -0.04 2.34 2.20 3iqgX1 THR 248 H -0.02 0.23 0.15 -0.55 8.28 8.09 3iqgX1 THR 248 HA -0.04 0.30 0.96 -0.75 4.39 4.86 3iqgX1 THR 248 HB -0.03 -0.11 -0.09 -0.04 4.32 4.05 3iqgX1 THR 248 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.97 3iqgX1 VAL 249 H -0.05 0.45 0.34 -0.55 8.24 8.43 3iqgX1 VAL 249 HA -0.02 0.22 0.78 -0.75 4.13 4.35 3iqgX1 VAL 249 HB -0.05 -0.10 -0.03 -0.04 2.12 1.90 3iqgX1 VAL 249 HG13 -0.03 0.04 -0.06 -0.04 0.97 0.88 3iqgX1 VAL 249 HG23 -0.04 0.09 -0.27 -0.04 0.95 0.70 3iqgX1 ASP 250 H -0.01 0.23 0.14 -0.55 8.40 8.21 3iqgX1 ASP 250 HA -0.01 0.06 0.82 -0.75 4.63 4.75 3iqgX1 ASP 250 HB2 0.00 0.03 0.16 -0.04 2.71 2.86 3iqgX1 ASP 250 HB3 -0.01 0.15 0.10 -0.04 2.70 2.91 3iqgX1 SER 251 H 0.02 0.22 0.21 -0.55 8.46 8.36 3iqgX1 SER 251 HA 0.01 0.06 0.30 -0.75 4.49 4.11 3iqgX1 SER 251 HB2 0.03 0.13 0.17 -0.04 3.95 4.24 3iqgX1 SER 251 HB3 0.04 0.08 0.04 -0.04 3.93 4.05 3iqgX1 ASP 252 H 0.01 0.12 -0.08 -0.55 8.40 7.89 3iqgX1 ASP 252 HA -0.00 0.12 0.35 -0.75 4.63 4.34 3iqgX1 ASP 252 HB2 0.00 -0.05 0.08 -0.04 2.71 2.71 3iqgX1 ASP 252 HB3 -0.00 0.11 -0.03 -0.04 2.70 2.74 3iqgX1 THR 253 H -0.00 0.03 -0.22 -0.55 8.28 7.54 3iqgX1 THR 253 HA -0.00 0.13 0.44 -0.75 4.39 4.21 3iqgX1 THR 253 HB -0.01 -0.05 0.07 -0.04 4.32 4.29 3iqgX1 THR 253 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 3iqgX1 ALA 254 H -0.02 0.49 -0.19 -0.55 8.40 8.14 3iqgX1 ALA 254 HA -0.04 0.06 0.18 -0.75 4.34 3.79 3iqgX1 ALA 254 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.33 3iqgX1 LEU 255 H -0.03 0.60 -0.12 -0.55 8.37 8.27 3iqgX1 LEU 255 HA -0.08 -0.05 0.45 -0.75 4.35 3.91 3iqgX1 LEU 255 HB2 -0.03 0.11 0.18 -0.04 1.64 1.86 3iqgX1 LEU 255 HB3 -0.05 0.10 -0.05 -0.04 1.64 1.59 3iqgX1 LEU 255 HG -0.02 -0.02 0.03 -0.04 1.64 1.59 3iqgX1 LEU 255 HD13 -0.00 -0.00 -0.10 -0.04 0.93 0.78 3iqgX1 LEU 255 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.66 3iqgX1 ALA 256 H -0.02 0.65 0.02 -0.55 8.40 8.50 3iqgX1 ALA 256 HA -0.03 0.06 0.44 -0.75 4.34 4.06 3iqgX1 ALA 256 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 3iqgX1 THR 257 H -0.01 0.58 -0.25 -0.55 8.28 8.06 3iqgX1 THR 257 HA 0.12 0.05 0.43 -0.75 4.39 4.23 3iqgX1 THR 257 HB -0.03 0.01 0.15 -0.04 4.32 4.40 3iqgX1 THR 257 HG23 -0.05 -0.03 -0.07 -0.04 1.22 1.03 3iqgX1 ALA 258 H -0.06 0.53 -0.06 -0.55 8.40 8.25 3iqgX1 ALA 258 HA -0.09 -0.03 0.42 -0.75 4.34 3.88 3iqgX1 ALA 258 HB3 -0.14 0.02 0.06 -0.04 1.41 1.31 3iqgX1 ARG 259 H -0.08 0.55 -0.14 -0.55 8.46 8.24 3iqgX1 ARG 259 HA -0.12 0.01 0.53 -0.75 4.34 4.01 3iqgX1 ARG 259 HB2 -0.05 0.10 0.20 -0.04 1.90 2.11 3iqgX1 ARG 259 HB3 -0.07 -0.03 0.08 -0.04 1.80 1.74 3iqgX1 ARG 259 HG2 -0.23 0.01 0.11 -0.04 1.67 1.52 3iqgX1 ARG 259 HG3 -0.15 0.07 0.12 -0.04 1.67 1.67 3iqgX1 ARG 259 HD2 -0.06 -0.07 0.03 -0.04 3.22 3.07 3iqgX1 ARG 259 HD3 -0.09 -0.01 0.06 -0.04 3.22 3.14 3iqgX1 ARG 260 H 0.03 0.51 -0.12 -0.55 8.46 8.33 3iqgX1 ARG 260 HA 0.04 0.01 0.50 -0.75 4.34 4.14 3iqgX1 ARG 260 HB2 0.29 0.12 0.17 -0.04 1.90 2.45 3iqgX1 ARG 260 HB3 0.19 -0.03 -0.02 -0.04 1.80 1.90 3iqgX1 ARG 260 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 3iqgX1 ARG 260 HG3 0.05 0.21 0.05 -0.04 1.67 1.94 3iqgX1 ARG 260 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 3iqgX1 ARG 260 HD3 0.11 -0.04 -0.04 -0.04 3.22 3.21 3iqgX1 LEU 261 H 0.07 0.57 -0.11 -0.55 8.37 8.35 3iqgX1 LEU 261 HA 0.15 -0.02 0.42 -0.75 4.35 4.15 3iqgX1 LEU 261 HB2 -0.04 0.15 0.21 -0.04 1.64 1.92 3iqgX1 LEU 261 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.58 3iqgX1 LEU 261 HG -0.18 0.12 -0.00 -0.04 1.64 1.54 3iqgX1 LEU 261 HD13 -0.17 -0.04 -0.17 -0.04 0.93 0.51 3iqgX1 LEU 261 HD23 -0.20 -0.02 -0.06 -0.04 0.89 0.58 3iqgX1 MET 262 H 0.00 0.42 -0.16 -0.55 8.47 8.19 3iqgX1 MET 262 HA 0.04 -0.01 0.35 -0.75 4.52 4.14 3iqgX1 MET 262 HB2 -0.01 0.15 0.21 -0.04 2.15 2.46 3iqgX1 MET 262 HB3 0.04 -0.04 -0.01 -0.04 2.03 1.98 3iqgX1 MET 262 HG2 0.03 -0.10 0.08 -0.04 2.63 2.60 3iqgX1 MET 262 HG3 -0.05 0.20 0.15 -0.04 2.56 2.82 3iqgX1 MET 262 HE3 -0.49 0.01 -0.06 -0.04 2.10 1.52 3iqgX1 ALA 263 H 0.02 0.59 0.07 -0.55 8.40 8.53 3iqgX1 ALA 263 HA 0.02 0.06 0.25 -0.75 4.34 3.91 3iqgX1 ALA 263 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 3iqgX1 GLU 264 H 0.06 0.60 -0.02 -0.55 8.60 8.70 3iqgX1 GLU 264 HA 0.00 0.18 0.82 -0.75 4.29 4.54 3iqgX1 GLU 264 HB2 0.09 0.07 0.05 -0.04 2.09 2.26 3iqgX1 GLU 264 HB3 -0.14 -0.04 0.07 -0.04 1.99 1.83 3iqgX1 GLU 264 HG2 -0.13 0.03 -0.06 -0.04 2.34 2.13 3iqgX1 GLU 264 HG3 -0.03 -0.07 0.00 -0.04 2.34 2.20 3iqgX1 GLU 265 H 0.12 0.29 -0.04 -0.55 8.60 8.42 3iqgX1 GLU 265 HA 0.14 0.22 1.04 -0.75 4.29 4.93 3iqgX1 GLU 265 HB2 0.09 0.08 0.11 -0.04 2.09 2.34 3iqgX1 GLU 265 HB3 0.08 -0.01 0.11 -0.04 1.99 2.13 3iqgX1 GLU 265 HG2 0.32 0.00 -0.21 -0.04 2.34 2.41 3iqgX1 GLU 265 HG3 0.26 -0.06 -0.03 -0.04 2.34 2.47 3iqgX1 GLY 266 H 0.07 0.27 -0.04 -0.55 8.43 8.18 3iqgX1 GLY 266 HA2 0.04 0.12 0.35 -0.51 4.01 4.02 3iqgX1 GLY 266 HA3 0.04 0.05 0.51 -0.51 4.01 4.09 3iqgX1 ILE 267 H 0.04 0.52 -0.08 -0.55 8.25 8.19 3iqgX1 ILE 267 HA 0.03 0.17 0.82 -0.75 4.18 4.44 3iqgX1 ILE 267 HB 0.01 -0.04 -0.03 -0.04 1.89 1.79 3iqgX1 ILE 267 HG12 0.01 0.03 -0.13 -0.04 1.49 1.36 3iqgX1 ILE 267 HG13 0.03 0.17 -0.49 -0.04 1.21 0.88 3iqgX1 ILE 267 HG23 -0.00 -0.04 -0.27 -0.04 0.93 0.57 3iqgX1 ILE 267 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.72 3iqgX1 LEU 268 H 0.04 0.26 0.00 -0.55 8.37 8.13 3iqgX1 LEU 268 HA 0.06 0.15 0.58 -0.75 4.35 4.39 3iqgX1 LEU 268 HB2 0.06 0.06 0.19 -0.04 1.64 1.91 3iqgX1 LEU 268 HB3 0.09 -0.25 0.14 -0.04 1.64 1.59 3iqgX1 LEU 268 HG 0.05 0.10 -0.08 -0.04 1.64 1.68 3iqgX1 LEU 268 HD13 0.04 0.01 -0.00 -0.04 0.93 0.94 3iqgX1 LEU 268 HD23 0.12 0.01 -0.06 -0.04 0.89 0.92 3iqgX1 ALA 269 H 0.00 0.46 0.15 -0.55 8.40 8.47 3iqgX1 ALA 269 HA 0.00 0.18 0.63 -0.75 4.34 4.40 3iqgX1 ALA 269 HB3 -0.06 0.01 -0.03 -0.04 1.41 1.29 3iqgX1 GLY 270 H -0.05 0.29 0.04 -0.55 8.43 8.16 3iqgX1 GLY 270 HA2 -0.50 0.23 0.39 -0.51 4.01 3.62 3iqgX1 GLY 270 HA3 -0.37 -0.05 0.12 -0.51 4.01 3.20 3iqgX1 ILE 271 H -1.06 0.18 0.10 -0.55 8.25 6.93 3iqgX1 ILE 271 HA -0.22 0.20 0.37 -0.75 4.18 3.77 3iqgX1 ILE 271 HB -0.19 -0.06 0.19 -0.04 1.89 1.79 3iqgX1 ILE 271 HG12 -0.19 0.10 0.05 -0.04 1.49 1.41 3iqgX1 ILE 271 HG13 -0.62 -0.03 0.13 -0.04 1.21 0.65 3iqgX1 ILE 271 HG23 -0.05 0.05 -0.11 -0.04 0.93 0.78 3iqgX1 ILE 271 HD13 0.08 0.01 0.11 -0.04 0.88 1.04 3iqgX1 SER 272 H -0.14 0.16 -0.07 -0.55 8.46 7.86 3iqgX1 SER 272 HA -0.05 0.05 0.35 -0.75 4.49 4.08 3iqgX1 SER 272 HB2 -0.02 -0.01 -0.02 -0.04 3.95 3.86 3iqgX1 SER 272 HB3 0.00 0.29 -0.01 -0.04 3.93 4.18 3iqgX1 SER 273 H -0.11 0.06 -0.52 -0.55 8.46 7.35 3iqgX1 SER 273 HA -0.08 0.13 0.59 -0.75 4.49 4.38 3iqgX1 SER 273 HB2 -0.10 0.30 0.04 -0.04 3.95 4.15 3iqgX1 SER 273 HB3 -0.08 0.10 0.01 -0.04 3.93 3.91 3iqgX1 GLY 274 H -0.12 0.35 -0.19 -0.55 8.43 7.92 3iqgX1 GLY 274 HA2 -0.12 0.06 0.29 -0.51 4.01 3.73 3iqgX1 GLY 274 HA3 -0.10 0.26 0.36 -0.51 4.01 4.03 3iqgX1 ALA 275 H -0.08 0.32 -0.17 -0.55 8.40 7.92 3iqgX1 ALA 275 HA -0.05 0.01 0.34 -0.75 4.34 3.88 3iqgX1 ALA 275 HB3 -0.06 0.01 0.01 -0.04 1.41 1.33 3iqgX1 ALA 276 H -0.08 0.49 -0.17 -0.55 8.40 8.10 3iqgX1 ALA 276 HA -0.07 -0.03 0.26 -0.75 4.34 3.75 3iqgX1 ALA 276 HB3 -0.07 -0.00 0.10 -0.04 1.41 1.39 3iqgX1 VAL 277 H -0.13 0.57 -0.18 -0.55 8.24 7.95 3iqgX1 VAL 277 HA -0.16 0.02 0.42 -0.75 4.13 3.65 3iqgX1 VAL 277 HB -0.29 0.08 0.05 -0.04 2.12 1.92 3iqgX1 VAL 277 HG13 -0.83 -0.00 -0.16 -0.04 0.97 -0.06 3iqgX1 VAL 277 HG23 -0.23 0.01 -0.08 -0.04 0.95 0.61 3iqgX1 ALA 278 H -0.09 0.56 -0.21 -0.55 8.40 8.11 3iqgX1 ALA 278 HA 0.03 0.04 0.36 -0.75 4.34 4.01 3iqgX1 ALA 278 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 3iqgX1 ALA 279 H -0.05 0.48 -0.19 -0.55 8.40 8.09 3iqgX1 ALA 279 HA -0.03 0.05 0.48 -0.75 4.34 4.08 3iqgX1 ALA 279 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.28 3iqgX1 ALA 280 H -0.07 0.59 -0.10 -0.55 8.40 8.27 3iqgX1 ALA 280 HA -0.11 0.03 0.40 -0.75 4.34 3.91 3iqgX1 ALA 280 HB3 -0.09 0.00 -0.01 -0.04 1.41 1.27 3iqgX1 ASP 281 H -0.01 0.76 -0.13 -0.55 8.40 8.47 3iqgX1 ASP 281 HA 0.08 -0.07 0.40 -0.75 4.63 4.28 3iqgX1 ASP 281 HB2 0.18 0.09 0.10 -0.04 2.71 3.04 3iqgX1 ASP 281 HB3 0.11 0.10 0.07 -0.04 2.70 2.94 3iqgX1 ARG 282 H 0.01 0.42 -0.27 -0.55 8.46 8.07 3iqgX1 ARG 282 HA 0.03 0.04 0.45 -0.75 4.34 4.10 3iqgX1 ARG 282 HB2 0.01 -0.01 0.11 -0.04 1.90 1.97 3iqgX1 ARG 282 HB3 -0.00 0.11 0.16 -0.04 1.80 2.03 3iqgX1 ARG 282 HG2 0.02 0.02 -0.18 -0.04 1.67 1.49 3iqgX1 ARG 282 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 3iqgX1 ARG 282 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 3iqgX1 ARG 282 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 3iqgX1 LEU 283 H -0.05 0.42 -0.12 -0.55 8.37 8.07 3iqgX1 LEU 283 HA 0.06 0.01 0.37 -0.75 4.35 4.04 3iqgX1 LEU 283 HB2 -0.32 0.08 0.04 -0.04 1.64 1.40 3iqgX1 LEU 283 HB3 -0.74 -0.01 -0.01 -0.04 1.64 0.84 3iqgX1 LEU 283 HG -0.12 0.18 0.01 -0.04 1.64 1.67 3iqgX1 LEU 283 HD13 -0.30 -0.02 -0.13 -0.04 0.93 0.44 3iqgX1 LEU 283 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.74 3iqgX1 ALA 284 H -0.01 0.45 -0.32 -0.55 8.40 7.98 3iqgX1 ALA 284 HA 0.07 0.13 0.19 -0.75 4.34 3.97 3iqgX1 ALA 284 HB3 0.04 -0.05 0.05 -0.04 1.41 1.41 3iqgX1 LYS 285 H 0.07 0.31 -0.63 -0.55 8.42 7.61 3iqgX1 LYS 285 HA 0.04 0.10 0.50 -0.75 4.32 4.21 3iqgX1 LYS 285 HB2 0.04 0.15 0.06 -0.04 1.87 2.08 3iqgX1 LYS 285 HB3 0.01 -0.07 0.09 -0.04 1.79 1.78 3iqgX1 LYS 285 HG2 0.02 -0.01 -0.09 -0.04 1.46 1.34 3iqgX1 LYS 285 HG3 0.07 -0.09 -0.31 -0.04 1.46 1.09 3iqgX1 LYS 285 HD2 0.05 0.05 -0.08 -0.04 1.69 1.67 3iqgX1 LYS 285 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.57 3iqgX1 LYS 285 HE2 0.04 0.07 -0.07 -0.04 2.99 2.97 3iqgX1 LYS 285 HE3 0.07 -0.11 -0.06 -0.04 2.99 2.84 3iqgX1 LEU 286 H 0.15 0.45 -0.32 -0.55 8.37 8.10 3iqgX1 LEU 286 HA 0.05 0.15 0.82 -0.75 4.35 4.62 3iqgX1 LEU 286 HB2 0.33 0.13 0.17 -0.04 1.64 2.22 3iqgX1 LEU 286 HB3 0.08 -0.14 0.06 -0.04 1.64 1.59 3iqgX1 LEU 286 HG 0.14 0.19 0.05 -0.04 1.64 1.98 3iqgX1 LEU 286 HD13 0.28 -0.02 0.00 -0.04 0.93 1.15 3iqgX1 LEU 286 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 3iqgX1 PRO 287 HA 0.00 0.10 0.40 -0.51 4.44 4.43 3iqgX1 PRO 287 HB2 -0.03 -0.00 0.04 -0.04 2.28 2.25 3iqgX1 PRO 287 HB3 -0.02 0.04 0.09 -0.04 2.02 2.08 3iqgX1 PRO 287 HG2 -0.02 0.02 0.08 -0.04 2.03 2.07 3iqgX1 PRO 287 HG3 -0.03 0.07 0.07 -0.04 2.03 2.10 3iqgX1 PRO 287 HD2 -0.00 0.04 0.22 -0.04 3.68 3.90 3iqgX1 PRO 287 HD3 -0.00 0.31 0.22 -0.04 3.65 4.13 3iqgX1 GLU 288 H -0.07 0.08 -0.31 -0.55 8.60 7.75 3iqgX1 GLU 288 HA -0.15 0.08 0.41 -0.75 4.29 3.88 3iqgX1 GLU 288 HB2 -0.44 0.04 0.03 -0.04 2.09 1.68 3iqgX1 GLU 288 HB3 -0.19 -0.02 0.06 -0.04 1.99 1.80 3iqgX1 GLU 288 HG2 -0.13 -0.10 -0.03 -0.04 2.34 2.04 3iqgX1 GLU 288 HG3 -0.82 0.08 -0.14 -0.04 2.34 1.42 3iqgX1 PHE 289 H 0.05 0.54 -0.34 -0.55 8.34 8.04 3iqgX1 PHE 289 HA 0.02 0.14 0.83 -0.75 4.62 4.86 3iqgX1 PHE 289 HB2 0.02 0.27 0.01 -0.04 3.15 3.41 3iqgX1 PHE 289 HB3 0.02 -0.04 0.07 -0.04 3.06 3.08 3iqgX1 PHE 289 HD2 0.02 0.12 -0.02 -0.04 7.28 7.35 3iqgX1 PHE 289 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.26 3iqgX1 PHE 289 HZ 0.01 -0.03 -0.09 -0.04 7.32 7.17 3iqgX1 ALA 290 H 0.06 0.41 -0.27 -0.55 8.40 8.06 3iqgX1 ALA 290 HA 0.19 0.12 0.40 -0.75 4.34 4.30 3iqgX1 ALA 290 HB3 0.10 -0.03 0.09 -0.04 1.41 1.53 3iqgX1 ASP 291 H 0.06 0.11 -0.21 -0.55 8.40 7.81 3iqgX1 ASP 291 HA 0.04 0.26 0.85 -0.75 4.63 5.03 3iqgX1 ASP 291 HB2 0.02 -0.01 0.06 -0.04 2.71 2.75 3iqgX1 ASP 291 HB3 0.02 0.01 0.16 -0.04 2.70 2.84 3iqgX1 LYS 292 H 0.11 0.47 -0.57 -0.55 8.42 7.87 3iqgX1 LYS 292 HA 0.07 0.15 0.82 -0.75 4.32 4.61 3iqgX1 LYS 292 HB2 0.31 0.04 0.04 -0.04 1.87 2.22 3iqgX1 LYS 292 HB3 0.21 -0.05 -0.10 -0.04 1.79 1.81 3iqgX1 LYS 292 HG2 0.09 0.07 -0.15 -0.04 1.46 1.42 3iqgX1 LYS 292 HG3 0.09 0.01 -0.07 -0.04 1.46 1.45 3iqgX1 LYS 292 HD2 0.25 -0.03 -0.05 -0.04 1.69 1.82 3iqgX1 LYS 292 HD3 0.23 -0.01 -0.06 -0.04 1.68 1.79 3iqgX1 LYS 292 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 3iqgX1 LYS 292 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96 3iqgX1 LEU 293 H 0.04 0.22 0.17 -0.55 8.37 8.25 3iqgX1 LEU 293 HA 0.01 0.21 0.73 -0.75 4.35 4.54 3iqgX1 LEU 293 HB2 -0.01 0.09 0.02 -0.04 1.64 1.69 3iqgX1 LEU 293 HB3 -0.01 0.04 0.10 -0.04 1.64 1.73 3iqgX1 LEU 293 HG -0.02 -0.12 -0.31 -0.04 1.64 1.15 3iqgX1 LEU 293 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.81 3iqgX1 LEU 293 HD23 -0.05 -0.01 -0.21 -0.04 0.89 0.57 3iqgX1 ILE 294 H -0.01 0.80 0.39 -0.55 8.25 8.89 3iqgX1 ILE 294 HA -0.03 0.12 0.96 -0.75 4.18 4.47 3iqgX1 ILE 294 HB -0.04 0.05 0.22 -0.04 1.89 2.07 3iqgX1 ILE 294 HG12 -0.16 -0.08 -0.16 -0.04 1.49 1.05 3iqgX1 ILE 294 HG13 -0.01 0.18 -0.29 -0.04 1.21 1.05 3iqgX1 ILE 294 HG23 -0.10 -0.05 -0.22 -0.04 0.93 0.52 3iqgX1 ILE 294 HD13 -0.11 -0.01 -0.11 -0.04 0.88 0.60 3iqgX1 VAL 295 H -0.03 0.74 0.38 -0.55 8.24 8.78 3iqgX1 VAL 295 HA -0.03 0.29 1.01 -0.75 4.13 4.65 3iqgX1 VAL 295 HB -0.00 0.02 0.18 -0.04 2.12 2.28 3iqgX1 VAL 295 HG13 -0.01 -0.03 -0.23 -0.04 0.97 0.66 3iqgX1 VAL 295 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.74 3iqgX1 VAL 296 H -0.04 0.61 0.41 -0.55 8.24 8.67 3iqgX1 VAL 296 HA -0.05 0.23 0.98 -0.75 4.13 4.53 3iqgX1 VAL 296 HB -0.08 -0.06 0.04 -0.04 2.12 1.99 3iqgX1 VAL 296 HG13 -0.09 0.01 -0.30 -0.04 0.97 0.55 3iqgX1 VAL 296 HG23 -0.08 0.04 -0.21 -0.04 0.95 0.67 3iqgX1 ILE 297 H -0.05 0.57 0.37 -0.55 8.25 8.59 3iqgX1 ILE 297 HA -0.03 0.14 0.73 -0.75 4.18 4.27 3iqgX1 ILE 297 HB -0.05 -0.10 0.24 -0.04 1.89 1.94 3iqgX1 ILE 297 HG12 -0.04 0.13 -0.01 -0.04 1.49 1.53 3iqgX1 ILE 297 HG13 -0.06 -0.10 -0.05 -0.04 1.21 0.96 3iqgX1 ILE 297 HG23 -0.04 -0.03 -0.13 -0.04 0.93 0.69 3iqgX1 ILE 297 HD13 -0.01 0.03 -0.12 -0.04 0.88 0.73 3iqgX1 LEU 298 H -0.02 0.69 0.31 -0.55 8.37 8.81 3iqgX1 LEU 298 HA -0.04 0.10 0.89 -0.75 4.35 4.54 3iqgX1 LEU 298 HB2 -0.02 -0.01 0.23 -0.04 1.64 1.80 3iqgX1 LEU 298 HB3 -0.03 -0.08 0.09 -0.04 1.64 1.58 3iqgX1 LEU 298 HG -0.04 0.09 -0.10 -0.04 1.64 1.54 3iqgX1 LEU 298 HD13 -0.05 0.00 -0.12 -0.04 0.93 0.72 3iqgX1 LEU 298 HD23 -0.09 0.00 -0.28 -0.04 0.89 0.48 3iqgX1 PRO 299 HA 0.01 0.08 0.28 -0.51 4.44 4.30 3iqgX1 PRO 299 HB2 0.03 -0.02 0.02 -0.04 2.28 2.27 3iqgX1 PRO 299 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 3iqgX1 PRO 299 HG2 -0.02 0.01 -0.04 -0.04 2.03 1.95 3iqgX1 PRO 299 HG3 -0.03 0.06 -0.05 -0.04 2.03 1.97 3iqgX1 PRO 299 HD2 -0.03 -0.07 -0.02 -0.04 3.68 3.52 3iqgX1 PRO 299 HD3 -0.04 0.51 0.02 -0.04 3.65 4.10 3iqgX1 SER 300 H 0.03 0.14 -0.18 -0.55 8.46 7.91 3iqgX1 SER 300 HA 0.10 0.37 0.88 -0.75 4.49 5.08 3iqgX1 SER 300 HB2 0.24 0.10 0.15 -0.04 3.95 4.39 3iqgX1 SER 300 HB3 0.14 -0.01 -0.26 -0.04 3.93 3.76 3iqgX1 ALA 301 H 0.20 0.27 0.24 -0.55 8.40 8.56 3iqgX1 ALA 301 HA 0.11 0.40 0.99 -0.75 4.34 5.07 3iqgX1 ALA 301 HB3 0.11 0.02 0.08 -0.04 1.41 1.58 3iqgX1 SER 302 H 0.13 0.44 -0.20 -0.55 8.46 8.29 3iqgX1 SER 302 HA 0.30 0.03 -0.05 -0.75 4.49 4.01 3iqgX1 SER 302 HB2 0.21 0.01 -0.01 -0.04 3.95 4.12 3iqgX1 SER 302 HB3 0.53 0.05 -0.12 -0.04 3.93 4.35 3iqgX1 GLU 303 H 0.10 0.17 -0.17 -0.55 8.60 8.16 3iqgX1 GLU 303 HA -0.04 0.11 0.35 -0.75 4.29 3.95 3iqgX1 GLU 303 HB2 -0.04 0.03 0.04 -0.04 2.09 2.08 3iqgX1 GLU 303 HB3 -0.07 0.04 0.05 -0.04 1.99 1.97 3iqgX1 GLU 303 HG2 -0.09 0.04 0.02 -0.04 2.34 2.27 3iqgX1 GLU 303 HG3 -0.01 -0.05 0.00 -0.04 2.34 2.24 3iqgX1 ARG 304 H 0.07 0.30 -0.28 -0.55 8.46 8.00 3iqgX1 ARG 304 HA -0.13 0.12 0.55 -0.75 4.34 4.13 3iqgX1 ARG 304 HB2 -0.07 0.05 0.11 -0.04 1.90 1.95 3iqgX1 ARG 304 HB3 -0.32 0.03 0.05 -0.04 1.80 1.52 3iqgX1 ARG 304 HG2 -0.49 -0.10 0.06 -0.04 1.67 1.10 3iqgX1 ARG 304 HG3 -0.19 0.04 0.11 -0.04 1.67 1.60 3iqgX1 ARG 304 HD2 -0.08 -0.06 0.03 -0.04 3.22 3.07 3iqgX1 ARG 304 HD3 -0.10 -0.09 -0.01 -0.04 3.22 2.97 3iqgX1 TYR 305 H 0.22 0.58 -0.50 -0.55 8.29 8.04 3iqgX1 TYR 305 HA 0.09 0.11 0.80 -0.75 4.56 4.80 3iqgX1 TYR 305 HB2 0.25 0.26 0.06 -0.04 3.06 3.58 3iqgX1 TYR 305 HB3 0.14 -0.15 0.16 -0.04 2.98 3.09 3iqgX1 TYR 305 HD2 0.07 0.12 -0.06 -0.04 7.15 7.25 3iqgX1 TYR 305 HE2 0.04 0.01 -0.05 -0.04 6.85 6.80 3iqgX1 LEU 306 H -0.00 0.35 -0.14 -0.55 8.37 8.03 3iqgX1 LEU 306 HA -0.37 0.10 0.30 -0.75 4.35 3.63 3iqgX1 LEU 306 HB2 -0.14 0.05 0.14 -0.04 1.64 1.64 3iqgX1 LEU 306 HB3 -0.23 0.04 0.03 -0.04 1.64 1.44 3iqgX1 LEU 306 HG -0.40 -0.07 0.07 -0.04 1.64 1.20 3iqgX1 LEU 306 HD13 -0.21 0.03 0.05 -0.04 0.93 0.76 3iqgX1 LEU 306 HD23 -1.28 0.01 -0.01 -0.04 0.89 -0.43 3iqgX1 SER 307 H 0.02 0.04 -0.25 -0.55 8.46 7.73 3iqgX1 SER 307 HA 0.03 0.23 0.64 -0.75 4.49 4.65 3iqgX1 SER 307 HB2 0.01 0.02 0.17 -0.04 3.95 4.11 3iqgX1 SER 307 HB3 -0.01 0.01 0.05 -0.04 3.93 3.94 3iqgX1 THR 308 H 0.19 0.45 -0.45 -0.55 8.28 7.93 3iqgX1 THR 308 HA 0.09 0.22 0.80 -0.75 4.39 4.74 3iqgX1 THR 308 HB 0.14 -0.10 0.20 -0.04 4.32 4.52 3iqgX1 THR 308 HG23 0.16 -0.02 -0.04 -0.04 1.22 1.28 3iqgX1 ALA 309 H 0.07 0.12 0.17 -0.55 8.40 8.21 3iqgX1 ALA 309 HA 0.05 0.16 0.42 -0.75 4.34 4.22 3iqgX1 ALA 309 HB3 0.02 0.00 0.10 -0.04 1.41 1.50 3iqgX1 LEU 310 H 0.08 -0.03 -0.42 -0.55 8.37 7.45 3iqgX1 LEU 310 HA -0.14 0.03 0.39 -0.75 4.35 3.88 3iqgX1 LEU 310 HB2 -0.07 -0.18 0.08 -0.04 1.64 1.43 3iqgX1 LEU 310 HB3 0.06 0.16 0.00 -0.04 1.64 1.82 3iqgX1 LEU 310 HG -0.98 0.10 -0.20 -0.04 1.64 0.52 3iqgX1 LEU 310 HD13 -0.26 -0.01 -0.00 -0.04 0.93 0.62 3iqgX1 LEU 310 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.67 3iqgX1 PHE 311 H 0.21 0.38 -0.32 -0.55 8.34 8.06 3iqgX1 PHE 311 HA 0.02 0.22 0.70 -0.75 4.62 4.80 3iqgX1 PHE 311 HB2 0.03 0.21 0.11 -0.04 3.15 3.47 3iqgX1 PHE 311 HB3 0.02 -0.00 0.07 -0.04 3.06 3.11 3iqgX1 PHE 311 HD2 0.04 0.13 -0.12 -0.04 7.28 7.29 3iqgX1 PHE 311 HE2 0.06 0.05 -0.14 -0.04 7.38 7.31 3iqgX1 PHE 311 HZ 0.04 -0.10 -0.17 -0.04 7.32 7.04