============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 21 0.840 23.930 -19.203 3.008 -99.200 -91.000 TRP 27 1.040 25.441 -8.979 -3.332 -99.200 -91.000 TRP6 27 1.020 23.421 -9.397 -2.166 -99.200 -91.000 TYR 35 0.840 27.288 4.097 -4.786 -99.200 -91.000 PHE 36 1.000 32.134 0.218 1.008 -99.200 -91.000 TRP 59 1.040 39.393 -5.430 12.168 -99.200 -91.000 TRP6 59 1.020 40.277 -3.612 10.957 -99.200 -91.000 PHE 66 1.000 44.004 -8.397 0.392 -99.200 -91.000 TYR 81 0.840 37.682 -4.063 19.939 -99.200 -91.000 HIS 92 0.900 40.507 -2.227 18.665 -99.200 -91.000 PHE 110 1.000 30.035 7.666 3.930 -99.200 -91.000 TYR 118 0.840 24.524 -2.391 7.586 -99.200 -91.000 HIS 129 0.900 21.713 12.392 5.058 -99.200 -91.000 HIS 137 0.900 18.425 -13.956 -9.059 -99.200 -91.000 PHE 148 1.000 16.706 -12.532 5.472 -99.200 -91.000 PHE 151 1.000 18.444 -0.637 7.875 -99.200 -91.000 TRP 156 1.040 14.432 5.757 8.044 -99.200 -91.000 TRP6 156 1.020 16.447 6.976 8.088 -99.200 -91.000 PHE 167 1.000 25.201 11.798 1.361 -99.200 -91.000 PHE 182 1.000 22.559 -11.179 -7.893 -99.200 -91.000 TYR 184 0.840 24.417 -3.186 -9.074 -99.200 -91.000 TYR 186 0.840 24.975 2.602 -7.281 -99.200 -91.000 TRP 189 1.040 15.922 4.728 1.117 -99.200 -91.000 TRP6 189 1.020 13.682 3.981 1.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ia1A1 MET 1 HA -0.00 -0.17 0.22 -0.75 4.52 3.81 1ia1A1 MET 1 HB2 -0.00 0.04 0.02 -0.04 2.15 2.17 1ia1A1 MET 1 HB3 0.00 0.03 0.07 -0.04 2.03 2.09 1ia1A1 MET 1 HG2 -0.00 -0.06 -0.29 -0.04 2.63 2.24 1ia1A1 MET 1 HG3 -0.00 -0.03 -0.07 -0.04 2.56 2.42 1ia1A1 MET 1 HE3 -0.01 0.02 -0.00 -0.04 2.10 2.07 1ia1A1 LEU 2 H 0.00 0.10 0.06 -0.55 8.37 7.98 1ia1A1 LEU 2 HA 0.00 0.04 0.70 -0.75 4.35 4.33 1ia1A1 LEU 2 HB2 0.00 0.03 0.01 -0.04 1.64 1.64 1ia1A1 LEU 2 HB3 0.00 -0.01 0.13 -0.04 1.64 1.72 1ia1A1 LEU 2 HG 0.00 0.04 -0.21 -0.04 1.64 1.42 1ia1A1 LEU 2 HD13 0.00 -0.02 0.00 -0.04 0.93 0.87 1ia1A1 LEU 2 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1ia1A1 LYS 3 H 0.01 0.09 0.10 -0.55 8.42 8.07 1ia1A1 LYS 3 HA 0.01 -0.00 0.29 -0.75 4.32 3.87 1ia1A1 LYS 3 HB2 0.01 0.07 -0.17 -0.04 1.87 1.74 1ia1A1 LYS 3 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 1ia1A1 LYS 3 HG2 0.01 -0.07 -0.07 -0.04 1.46 1.29 1ia1A1 LYS 3 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.37 1ia1A1 LYS 3 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1ia1A1 LYS 3 HD3 0.01 0.01 0.05 -0.04 1.68 1.71 1ia1A1 LYS 3 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 1ia1A1 LYS 3 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1ia1A1 PRO 4 HA 0.01 0.05 0.45 -0.51 4.44 4.44 1ia1A1 PRO 4 HB2 -0.01 0.16 -0.10 -0.04 2.28 2.29 1ia1A1 PRO 4 HB3 -0.01 0.04 -0.04 -0.04 2.02 1.97 1ia1A1 PRO 4 HG2 0.01 -0.06 -0.16 -0.04 2.03 1.78 1ia1A1 PRO 4 HG3 0.00 0.06 -0.14 -0.04 2.03 1.92 1ia1A1 PRO 4 HD2 0.01 -0.07 -0.00 -0.04 3.68 3.58 1ia1A1 PRO 4 HD3 0.01 0.17 -0.57 -0.04 3.65 3.21 1ia1A1 ASN 5 H 0.02 0.07 0.20 -0.55 8.53 8.27 1ia1A1 ASN 5 HA 0.07 0.21 0.64 -0.75 4.76 4.93 1ia1A1 ASN 5 HB2 0.08 -0.03 0.19 -0.04 2.88 3.08 1ia1A1 ASN 5 HB3 0.19 -0.02 0.16 -0.04 2.79 3.07 1ia1A1 ASN 5 HD21 0.05 -0.01 0.05 -0.04 7.03 7.08 1ia1A1 ASN 5 HD22 0.08 -0.02 0.07 -0.04 7.74 7.83 1ia1A1 VAL 6 H 0.10 0.54 0.37 -0.55 8.24 8.70 1ia1A1 VAL 6 HA -0.01 0.26 0.75 -0.75 4.13 4.37 1ia1A1 VAL 6 HB 0.01 0.08 0.09 -0.04 2.12 2.25 1ia1A1 VAL 6 HG13 0.03 0.03 -0.30 -0.04 0.97 0.68 1ia1A1 VAL 6 HG23 0.07 -0.05 -0.24 -0.04 0.95 0.68 1ia1A1 ALA 7 H -0.04 0.67 0.37 -0.55 8.40 8.86 1ia1A1 ALA 7 HA 0.17 0.23 1.16 -0.75 4.34 5.15 1ia1A1 ALA 7 HB3 0.12 0.01 -0.02 -0.04 1.41 1.48 1ia1A1 ILE 8 H 0.10 0.61 0.45 -0.55 8.25 8.86 1ia1A1 ILE 8 HA 0.25 0.14 0.94 -0.75 4.18 4.75 1ia1A1 ILE 8 HB -0.05 0.00 0.13 -0.04 1.89 1.94 1ia1A1 ILE 8 HG12 0.24 -0.04 -0.03 -0.04 1.49 1.62 1ia1A1 ILE 8 HG13 0.09 -0.01 -0.15 -0.04 1.21 1.10 1ia1A1 ILE 8 HG23 0.14 -0.01 -0.26 -0.04 0.93 0.76 1ia1A1 ILE 8 HD13 -0.10 0.00 -0.14 -0.04 0.88 0.60 1ia1A1 ILE 9 H 0.34 0.65 0.31 -0.55 8.25 9.00 1ia1A1 ILE 9 HA 0.20 0.32 0.96 -0.75 4.18 4.90 1ia1A1 ILE 9 HB 0.27 0.01 -0.08 -0.04 1.89 2.04 1ia1A1 ILE 9 HG12 0.35 -0.07 -0.18 -0.04 1.49 1.54 1ia1A1 ILE 9 HG13 0.26 0.07 0.04 -0.04 1.21 1.54 1ia1A1 ILE 9 HG23 0.30 0.01 -0.02 -0.04 0.93 1.18 1ia1A1 ILE 9 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.79 1ia1A1 VAL 10 H 0.11 0.69 0.38 -0.55 8.24 8.87 1ia1A1 VAL 10 HA 0.10 0.11 0.69 -0.75 4.13 4.29 1ia1A1 VAL 10 HB -0.49 0.05 -0.36 -0.04 2.12 1.28 1ia1A1 VAL 10 HG13 -0.21 -0.01 -0.24 -0.04 0.97 0.47 1ia1A1 VAL 10 HG23 -0.29 0.01 -0.16 -0.04 0.95 0.47 1ia1A1 ALA 11 H 0.07 0.22 0.15 -0.55 8.40 8.30 1ia1A1 ALA 11 HA -0.01 0.16 0.94 -0.75 4.34 4.67 1ia1A1 ALA 11 HB3 0.06 0.00 0.05 -0.04 1.41 1.48 1ia1A1 ALA 12 H -0.08 0.73 0.29 -0.55 8.40 8.79 1ia1A1 ALA 12 HA 0.15 0.30 0.82 -0.75 4.34 4.85 1ia1A1 ALA 12 HB3 -0.09 -0.03 -0.21 -0.04 1.41 1.04 1ia1A1 LEU 13 H 0.15 0.70 0.23 -0.55 8.37 8.90 1ia1A1 LEU 13 HA -0.14 0.14 0.68 -0.75 4.35 4.28 1ia1A1 LEU 13 HB2 -0.03 -0.01 -0.00 -0.04 1.64 1.55 1ia1A1 LEU 13 HB3 0.21 -0.08 0.15 -0.04 1.64 1.88 1ia1A1 LEU 13 HG 0.10 0.18 -0.12 -0.04 1.64 1.75 1ia1A1 LEU 13 HD13 0.08 0.02 -0.21 -0.04 0.93 0.77 1ia1A1 LEU 13 HD23 0.25 -0.01 -0.03 -0.04 0.89 1.05 1ia1A1 LYS 14 H -0.01 0.77 0.41 -0.55 8.42 9.03 1ia1A1 LYS 14 HA 0.03 -0.04 0.55 -0.75 4.32 4.10 1ia1A1 LYS 14 HB2 0.02 0.09 0.18 -0.04 1.87 2.12 1ia1A1 LYS 14 HB3 0.03 -0.00 0.14 -0.04 1.79 1.91 1ia1A1 LYS 14 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.36 1ia1A1 LYS 14 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 1ia1A1 LYS 14 HD2 0.06 0.01 0.01 -0.04 1.69 1.73 1ia1A1 LYS 14 HD3 0.08 -0.01 -0.03 -0.04 1.68 1.68 1ia1A1 LYS 14 HE2 0.03 0.01 -0.08 -0.04 2.99 2.91 1ia1A1 LYS 14 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 1ia1A1 PRO 15 HA 0.03 0.06 0.43 -0.51 4.44 4.44 1ia1A1 PRO 15 HB2 0.02 0.06 0.02 -0.04 2.28 2.34 1ia1A1 PRO 15 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1ia1A1 PRO 15 HG2 0.02 0.04 0.04 -0.04 2.03 2.09 1ia1A1 PRO 15 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 1ia1A1 PRO 15 HD2 0.05 0.03 0.31 -0.04 3.68 4.03 1ia1A1 PRO 15 HD3 0.04 0.17 0.25 -0.04 3.65 4.07 1ia1A1 ALA 16 H 0.07 0.21 -0.03 -0.55 8.40 8.09 1ia1A1 ALA 16 HA -0.00 0.14 0.53 -0.75 4.34 4.26 1ia1A1 ALA 16 HB3 0.06 0.01 0.02 -0.04 1.41 1.45 1ia1A1 LEU 17 H 0.07 0.25 -0.09 -0.55 8.37 8.05 1ia1A1 LEU 17 HA 0.01 0.01 0.10 -0.75 4.35 3.72 1ia1A1 LEU 17 HB2 -0.05 0.20 -0.03 -0.04 1.64 1.72 1ia1A1 LEU 17 HB3 -0.15 -0.09 0.05 -0.04 1.64 1.40 1ia1A1 LEU 17 HG -0.03 0.12 -0.32 -0.04 1.64 1.37 1ia1A1 LEU 17 HD13 -0.17 -0.01 -0.11 -0.04 0.93 0.60 1ia1A1 LEU 17 HD23 -0.05 -0.01 -0.21 -0.04 0.89 0.58 1ia1A1 GLY 18 H 0.18 0.24 0.05 -0.55 8.43 8.35 1ia1A1 GLY 18 HA2 -0.32 0.17 0.66 -0.51 4.01 4.01 1ia1A1 GLY 18 HA3 -0.05 0.02 0.32 -0.51 4.01 3.80 1ia1A1 ILE 19 H -0.27 0.50 0.42 -0.55 8.25 8.35 1ia1A1 ILE 19 HA 0.09 0.21 0.92 -0.75 4.18 4.64 1ia1A1 ILE 19 HB 0.00 -0.00 0.11 -0.04 1.89 1.97 1ia1A1 ILE 19 HG12 -0.10 0.04 -0.29 -0.04 1.49 1.10 1ia1A1 ILE 19 HG13 -0.09 -0.04 -0.30 -0.04 1.21 0.74 1ia1A1 ILE 19 HG23 -0.09 0.08 -0.23 -0.04 0.93 0.66 1ia1A1 ILE 19 HD13 0.10 -0.03 -0.17 -0.04 0.88 0.73 1ia1A1 GLY 20 H -0.29 0.22 0.36 -0.55 8.43 8.18 1ia1A1 GLY 20 HA2 -0.33 0.26 0.57 -0.51 4.01 4.00 1ia1A1 GLY 20 HA3 -0.20 -0.04 0.36 -0.51 4.01 3.63 1ia1A1 TYR 21 H -0.13 0.81 0.20 -0.55 8.29 8.62 1ia1A1 TYR 21 HA -0.15 -0.13 0.71 -0.75 4.56 4.23 1ia1A1 TYR 21 HB2 -0.17 0.18 -0.05 -0.04 3.06 2.97 1ia1A1 TYR 21 HB3 -0.17 0.07 -0.00 -0.04 2.98 2.84 1ia1A1 TYR 21 HD2 -0.08 -0.09 -0.17 -0.04 7.15 6.78 1ia1A1 TYR 21 HE2 -0.03 0.03 -0.10 -0.04 6.85 6.70 1ia1A1 LYS 22 H -0.45 0.13 0.08 -0.55 8.42 7.62 1ia1A1 LYS 22 HA -0.26 0.02 0.35 -0.75 4.32 3.68 1ia1A1 GLY 23 H -0.15 -0.03 -0.21 -0.55 8.43 7.49 1ia1A1 GLY 23 HA2 -0.10 -0.10 0.26 -0.51 4.01 3.55 1ia1A1 GLY 23 HA3 -0.09 0.12 0.33 -0.51 4.01 3.85 1ia1A1 LYS 24 H -0.12 0.47 -0.36 -0.55 8.42 7.84 1ia1A1 LYS 24 HA -0.12 0.20 0.95 -0.75 4.32 4.59 1ia1A1 LYS 24 HB2 -0.12 -0.01 0.12 -0.04 1.87 1.83 1ia1A1 LYS 24 HB3 -0.08 0.04 -0.05 -0.04 1.79 1.66 1ia1A1 LYS 24 HG2 -0.05 -0.04 -0.04 -0.04 1.46 1.29 1ia1A1 LYS 24 HG3 -0.06 0.11 -0.04 -0.04 1.46 1.44 1ia1A1 LYS 24 HD2 -0.06 -0.13 -0.26 -0.04 1.69 1.20 1ia1A1 LYS 24 HD3 -0.11 0.30 -0.35 -0.04 1.68 1.47 1ia1A1 LYS 24 HE2 0.12 -0.02 -0.09 -0.04 2.99 2.96 1ia1A1 LYS 24 HE3 0.29 -0.12 -0.12 -0.04 2.99 3.00 1ia1A1 MET 25 H -0.22 0.17 0.19 -0.55 8.47 8.07 1ia1A1 MET 25 HA -0.54 0.18 0.66 -0.75 4.52 4.07 1ia1A1 MET 25 HB2 -0.37 0.03 0.19 -0.04 2.15 1.96 1ia1A1 MET 25 HB3 -0.92 -0.01 0.12 -0.04 2.03 1.17 1ia1A1 MET 25 HG2 -0.29 0.16 0.11 -0.04 2.63 2.57 1ia1A1 MET 25 HG3 -0.22 -0.08 0.04 -0.04 2.56 2.26 1ia1A1 MET 25 HE3 0.09 -0.00 0.03 -0.04 2.10 2.18 1ia1A1 PRO 26 HA -0.27 0.15 0.44 -0.51 4.44 4.25 1ia1A1 PRO 26 HB2 -0.33 -0.01 -0.06 -0.04 2.28 1.84 1ia1A1 PRO 26 HB3 -0.24 0.16 0.04 -0.04 2.02 1.95 1ia1A1 PRO 26 HG2 -0.69 0.00 -0.18 -0.04 2.03 1.11 1ia1A1 PRO 26 HG3 -0.40 -0.07 -0.18 -0.04 2.03 1.34 1ia1A1 PRO 26 HD2 -2.81 0.11 -0.00 -0.04 3.68 0.94 1ia1A1 PRO 26 HD3 -0.88 0.23 0.10 -0.04 3.65 3.06 1ia1A1 TRP 27 H -0.76 0.30 -0.50 -0.55 7.97 6.47 1ia1A1 TRP 27 HA -0.07 0.13 0.55 -0.75 4.62 4.48 1ia1A1 TRP 27 HB2 -0.55 -0.06 -0.17 -0.04 3.23 2.40 1ia1A1 TRP 27 HB3 -0.68 0.12 -0.20 -0.04 3.23 2.43 1ia1A1 TRP 27 HD1 -0.26 -0.13 -0.38 -0.04 7.22 6.42 1ia1A1 TRP 27 HE1 -0.21 0.02 -0.08 -0.04 10.20 9.88 1ia1A1 TRP 27 HE3 -0.24 0.11 -0.32 -0.04 7.59 7.10 1ia1A1 TRP 27 HZ2 -0.15 0.20 -0.12 -0.04 7.44 7.32 1ia1A1 TRP 27 HZ3 -0.08 0.02 -0.14 -0.04 7.13 6.89 1ia1A1 TRP 27 HH2 -0.12 0.20 -0.03 -0.04 7.19 7.20 1ia1A1 ARG 28 H 0.16 0.26 -0.07 -0.55 8.46 8.26 1ia1A1 ARG 28 HA 0.06 0.19 0.75 -0.75 4.34 4.58 1ia1A1 ARG 28 HB2 0.03 0.06 -0.10 -0.04 1.90 1.85 1ia1A1 ARG 28 HB3 0.07 -0.02 0.17 -0.04 1.80 1.97 1ia1A1 ARG 28 HG2 0.03 -0.02 -0.08 -0.04 1.67 1.57 1ia1A1 ARG 28 HG3 0.01 0.07 -0.02 -0.04 1.67 1.69 1ia1A1 ARG 28 HD2 0.04 -0.09 -0.09 -0.04 3.22 3.04 1ia1A1 ARG 28 HD3 0.02 0.05 -0.03 -0.04 3.22 3.21 1ia1A1 LEU 29 H 0.11 0.28 -0.07 -0.55 8.37 8.14 1ia1A1 LEU 29 HA 0.05 0.16 0.75 -0.75 4.35 4.56 1ia1A1 LEU 29 HB2 -0.23 -0.02 0.09 -0.04 1.64 1.45 1ia1A1 LEU 29 HB3 -0.27 -0.01 0.00 -0.04 1.64 1.33 1ia1A1 LEU 29 HG -0.22 -0.06 -0.29 -0.04 1.64 1.03 1ia1A1 LEU 29 HD13 -1.18 0.02 -0.15 -0.04 0.93 -0.42 1ia1A1 LEU 29 HD23 -0.23 0.05 -0.11 -0.04 0.89 0.57 1ia1A1 ARG 30 H 0.09 0.28 -0.00 -0.55 8.46 8.27 1ia1A1 ARG 30 HA 0.07 0.12 0.38 -0.75 4.34 4.15 1ia1A1 ARG 30 HB2 0.07 -0.01 0.08 -0.04 1.90 2.01 1ia1A1 ARG 30 HB3 0.06 0.07 -0.02 -0.04 1.80 1.86 1ia1A1 ARG 30 HG2 0.04 0.00 -0.02 -0.04 1.67 1.65 1ia1A1 ARG 30 HG3 0.06 -0.01 -0.04 -0.04 1.67 1.63 1ia1A1 ARG 30 HD2 0.04 0.03 -0.01 -0.04 3.22 3.24 1ia1A1 ARG 30 HD3 0.03 0.04 -0.01 -0.04 3.22 3.24 1ia1A1 LYS 31 H 0.16 0.11 -0.11 -0.55 8.42 8.03 1ia1A1 LYS 31 HA 0.14 0.15 0.52 -0.75 4.32 4.38 1ia1A1 LYS 31 HB2 0.25 -0.02 0.00 -0.04 1.87 2.06 1ia1A1 LYS 31 HB3 0.20 0.06 -0.02 -0.04 1.79 1.99 1ia1A1 LYS 31 HG2 0.10 0.06 0.01 -0.04 1.46 1.58 1ia1A1 LYS 31 HG3 0.10 -0.08 -0.00 -0.04 1.46 1.44 1ia1A1 LYS 31 HD2 0.05 0.04 0.00 -0.04 1.69 1.74 1ia1A1 LYS 31 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.67 1ia1A1 LYS 31 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 1ia1A1 LYS 31 HE3 0.07 0.01 -0.01 -0.04 2.99 3.02 1ia1A1 GLU 32 H 0.18 0.04 -0.40 -0.55 8.60 7.87 1ia1A1 GLU 32 HA 0.38 0.07 0.28 -0.75 4.29 4.26 1ia1A1 GLU 32 HB2 -0.33 -0.08 -0.00 -0.04 2.09 1.64 1ia1A1 GLU 32 HB3 -0.04 0.11 -0.01 -0.04 1.99 2.01 1ia1A1 GLU 32 HG2 0.10 -0.00 -0.07 -0.04 2.34 2.32 1ia1A1 GLU 32 HG3 -0.43 0.00 -0.09 -0.04 2.34 1.77 1ia1A1 ILE 33 H 0.11 0.43 -0.13 -0.55 8.25 8.10 1ia1A1 ILE 33 HA 0.16 0.05 0.43 -0.75 4.18 4.06 1ia1A1 ILE 33 HB 0.08 0.10 0.06 -0.04 1.89 2.09 1ia1A1 ILE 33 HG12 0.06 0.27 0.08 -0.04 1.49 1.86 1ia1A1 ILE 33 HG13 0.03 0.00 -0.02 -0.04 1.21 1.18 1ia1A1 ILE 33 HG23 0.09 0.01 -0.11 -0.04 0.93 0.88 1ia1A1 ILE 33 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 1ia1A1 ARG 34 H 0.14 0.36 -0.31 -0.55 8.46 8.09 1ia1A1 ARG 34 HA 0.07 0.04 0.54 -0.75 4.34 4.23 1ia1A1 ARG 34 HB2 0.08 0.04 0.13 -0.04 1.90 2.12 1ia1A1 ARG 34 HB3 0.12 0.11 0.16 -0.04 1.80 2.15 1ia1A1 ARG 34 HG2 0.06 0.00 -0.04 -0.04 1.67 1.64 1ia1A1 ARG 34 HG3 0.04 0.00 0.05 -0.04 1.67 1.72 1ia1A1 ARG 34 HD2 0.06 -0.03 0.00 -0.04 3.22 3.22 1ia1A1 ARG 34 HD3 0.04 0.00 -0.01 -0.04 3.22 3.22 1ia1A1 TYR 35 H 0.26 0.45 -0.12 -0.55 8.29 8.33 1ia1A1 TYR 35 HA -0.07 0.02 0.42 -0.75 4.56 4.18 1ia1A1 TYR 35 HB2 -0.09 -0.01 0.06 -0.04 3.06 2.97 1ia1A1 TYR 35 HB3 0.04 0.12 0.16 -0.04 2.98 3.26 1ia1A1 TYR 35 HD2 -0.21 0.04 -0.10 -0.04 7.15 6.84 1ia1A1 TYR 35 HE2 -0.16 0.02 -0.14 -0.04 6.85 6.54 1ia1A1 PHE 36 H 0.32 0.60 -0.09 -0.55 8.34 8.62 1ia1A1 PHE 36 HA -0.20 -0.01 0.40 -0.75 4.62 4.06 1ia1A1 PHE 36 HB2 0.08 -0.07 0.04 -0.04 3.15 3.16 1ia1A1 PHE 36 HB3 0.03 0.10 0.15 -0.04 3.06 3.31 1ia1A1 PHE 36 HD2 -0.02 0.01 -0.06 -0.04 7.28 7.17 1ia1A1 PHE 36 HE2 0.01 0.01 -0.06 -0.04 7.38 7.29 1ia1A1 PHE 36 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.23 1ia1A1 LYS 37 H 0.04 0.44 -0.25 -0.55 8.42 8.10 1ia1A1 LYS 37 HA -0.37 0.04 0.41 -0.75 4.32 3.65 1ia1A1 LYS 37 HB2 0.01 -0.03 0.08 -0.04 1.87 1.90 1ia1A1 LYS 37 HB3 -0.01 0.05 0.20 -0.04 1.79 1.99 1ia1A1 LYS 37 HG2 -0.07 0.02 -0.27 -0.04 1.46 1.10 1ia1A1 LYS 37 HG3 -0.06 0.00 -0.04 -0.04 1.46 1.32 1ia1A1 LYS 37 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.59 1ia1A1 LYS 37 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.60 1ia1A1 LYS 37 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 1ia1A1 LYS 37 HE3 0.02 -0.03 0.05 -0.04 2.99 2.99 1ia1A1 ASP 38 H -0.14 0.61 -0.03 -0.55 8.40 8.29 1ia1A1 ASP 38 HA -0.13 0.00 0.44 -0.75 4.63 4.19 1ia1A1 ASP 38 HB2 -0.15 0.07 0.20 -0.04 2.71 2.79 1ia1A1 ASP 38 HB3 -0.11 -0.04 -0.01 -0.04 2.70 2.49 1ia1A1 VAL 39 H -0.45 0.74 -0.05 -0.55 8.24 7.93 1ia1A1 VAL 39 HA -0.23 0.07 0.50 -0.75 4.13 3.71 1ia1A1 VAL 39 HB -0.65 0.02 0.06 -0.04 2.12 1.52 1ia1A1 VAL 39 HG13 -0.14 -0.01 -0.12 -0.04 0.97 0.66 1ia1A1 VAL 39 HG23 -0.70 -0.00 -0.02 -0.04 0.95 0.19 1ia1A1 THR 40 H -0.62 0.54 -0.15 -0.55 8.28 7.50 1ia1A1 THR 40 HA -0.88 0.04 0.48 -0.75 4.39 3.27 1ia1A1 THR 40 HB -0.44 -0.06 0.00 -0.04 4.32 3.78 1ia1A1 THR 40 HG23 -1.03 -0.02 -0.03 -0.04 1.22 0.09 1ia1A1 THR 41 H -0.25 0.28 -0.37 -0.55 8.28 7.39 1ia1A1 THR 41 HA -0.07 0.14 0.88 -0.75 4.39 4.59 1ia1A1 THR 41 HB -0.10 0.00 0.07 -0.04 4.32 4.25 1ia1A1 THR 41 HG23 -0.04 -0.03 -0.08 -0.04 1.22 1.04 1ia1A1 ARG 42 H -0.10 0.56 0.09 -0.55 8.46 8.46 1ia1A1 ARG 42 HA -0.04 -0.02 0.57 -0.75 4.34 4.10 1ia1A1 ARG 42 HB2 -0.04 -0.04 0.08 -0.04 1.90 1.86 1ia1A1 ARG 42 HB3 -0.06 0.00 0.17 -0.04 1.80 1.87 1ia1A1 ARG 42 HG2 -0.08 0.13 0.11 -0.04 1.67 1.80 1ia1A1 ARG 42 HG3 -0.04 -0.02 -0.11 -0.04 1.67 1.46 1ia1A1 ARG 42 HD2 -0.04 -0.12 0.03 -0.04 3.22 3.04 1ia1A1 ARG 42 HD3 -0.04 0.23 0.08 -0.04 3.22 3.45 1ia1A1 THR 43 H -0.02 0.20 0.26 -0.55 8.28 8.17 1ia1A1 THR 43 HA -0.02 0.13 0.79 -0.75 4.39 4.53 1ia1A1 THR 43 HB -0.02 -0.23 0.01 -0.04 4.32 4.04 1ia1A1 THR 43 HG23 0.00 0.05 -0.34 -0.04 1.22 0.89 1ia1A1 THR 44 H -0.03 -0.01 0.16 -0.55 8.28 7.85 1ia1A1 THR 44 HA -0.03 0.17 0.75 -0.75 4.39 4.53 1ia1A1 THR 44 HB -0.04 -0.06 0.04 -0.04 4.32 4.22 1ia1A1 THR 44 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.04 1ia1A1 LYS 45 H -0.03 -0.08 0.12 -0.55 8.42 7.88 1ia1A1 LYS 45 HA -0.02 0.12 0.57 -0.75 4.32 4.24 1ia1A1 PRO 46 HA -0.01 0.20 0.51 -0.51 4.44 4.64 1ia1A1 PRO 46 HB2 -0.01 0.04 0.00 -0.04 2.28 2.28 1ia1A1 PRO 46 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1ia1A1 PRO 46 HG2 -0.01 -0.13 0.15 -0.04 2.03 2.00 1ia1A1 PRO 46 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 1ia1A1 PRO 46 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 1ia1A1 PRO 46 HD3 -0.01 0.17 0.20 -0.04 3.65 3.97 1ia1A1 ASN 47 H -0.01 0.09 0.01 -0.55 8.53 8.08 1ia1A1 ASN 47 HA -0.00 0.25 0.77 -0.75 4.76 5.02 1ia1A1 ASN 47 HB2 -0.00 -0.05 0.14 -0.04 2.88 2.92 1ia1A1 ASN 47 HB3 -0.00 0.03 0.18 -0.04 2.79 2.96 1ia1A1 ASN 47 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.94 1ia1A1 ASN 47 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 1ia1A1 THR 48 H -0.01 0.20 -0.70 -0.55 8.28 7.22 1ia1A1 THR 48 HA -0.00 0.38 0.89 -0.75 4.39 4.90 1ia1A1 THR 48 HB -0.01 0.02 -0.11 -0.04 4.32 4.18 1ia1A1 THR 48 HG23 -0.01 -0.05 -0.27 -0.04 1.22 0.85 1ia1A1 ARG 49 H 0.00 0.43 0.39 -0.55 8.46 8.73 1ia1A1 ARG 49 HA 0.01 0.25 0.85 -0.75 4.34 4.69 1ia1A1 ARG 49 HB2 0.02 -0.04 -0.13 -0.04 1.90 1.71 1ia1A1 ARG 49 HB3 0.02 0.10 0.17 -0.04 1.80 2.05 1ia1A1 ARG 49 HG2 0.01 0.05 -0.19 -0.04 1.67 1.50 1ia1A1 ARG 49 HG3 0.01 0.06 -0.07 -0.04 1.67 1.62 1ia1A1 ARG 49 HD2 0.02 -0.02 -0.16 -0.04 3.22 3.01 1ia1A1 ARG 49 HD3 0.01 -0.06 -0.10 -0.04 3.22 3.03 1ia1A1 ASN 50 H 0.03 0.33 0.29 -0.55 8.53 8.64 1ia1A1 ASN 50 HA 0.04 0.04 0.96 -0.75 4.76 5.05 1ia1A1 ASN 50 HB2 0.13 0.30 0.16 -0.04 2.88 3.43 1ia1A1 ASN 50 HB3 0.26 0.02 0.12 -0.04 2.79 3.15 1ia1A1 ASN 50 HD21 0.10 0.45 -0.19 -0.04 7.03 7.35 1ia1A1 ASN 50 HD22 0.12 0.26 -0.43 -0.04 7.74 7.65 1ia1A1 ALA 51 H 0.08 0.59 0.46 -0.55 8.40 8.98 1ia1A1 ALA 51 HA 0.07 0.27 0.98 -0.75 4.34 4.90 1ia1A1 ALA 51 HB3 0.04 -0.03 0.00 -0.04 1.41 1.38 1ia1A1 VAL 52 H 0.10 0.85 0.41 -0.55 8.24 9.04 1ia1A1 VAL 52 HA 0.22 0.26 1.07 -0.75 4.13 4.93 1ia1A1 VAL 52 HB 0.19 -0.08 0.02 -0.04 2.12 2.21 1ia1A1 VAL 52 HG13 0.09 0.01 -0.12 -0.04 0.97 0.91 1ia1A1 VAL 52 HG23 0.14 -0.00 -0.02 -0.04 0.95 1.03 1ia1A1 ILE 53 H 0.15 0.70 0.49 -0.55 8.25 9.05 1ia1A1 ILE 53 HA 0.06 0.33 1.05 -0.75 4.18 4.87 1ia1A1 ILE 53 HB 0.08 0.00 0.09 -0.04 1.89 2.01 1ia1A1 ILE 53 HG12 0.04 0.00 -0.19 -0.04 1.49 1.31 1ia1A1 ILE 53 HG13 0.07 0.00 -0.26 -0.04 1.21 0.98 1ia1A1 ILE 53 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.71 1ia1A1 ILE 53 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.70 1ia1A1 MET 54 H 0.04 0.75 0.50 -0.55 8.47 9.21 1ia1A1 MET 54 HA -0.00 0.24 1.10 -0.75 4.52 5.10 1ia1A1 MET 54 HB2 0.07 -0.08 -0.02 -0.04 2.15 2.08 1ia1A1 MET 54 HB3 0.12 0.03 -0.31 -0.04 2.03 1.82 1ia1A1 MET 54 HG2 0.12 0.12 0.01 -0.04 2.63 2.83 1ia1A1 MET 54 HG3 0.18 0.03 -0.26 -0.04 2.56 2.47 1ia1A1 MET 54 HE3 0.31 0.00 -0.11 -0.04 2.10 2.26 1ia1A1 GLY 55 H -0.04 0.38 0.58 -0.55 8.43 8.80 1ia1A1 GLY 55 HA2 -0.04 0.24 0.60 -0.51 4.01 4.30 1ia1A1 GLY 55 HA3 -0.04 -0.14 0.49 -0.51 4.01 3.80 1ia1A1 ARG 56 H -0.07 0.33 0.34 -0.55 8.46 8.51 1ia1A1 ARG 56 HA 0.06 0.14 0.42 -0.75 4.34 4.21 1ia1A1 ARG 56 HB2 -0.23 0.11 0.15 -0.04 1.90 1.89 1ia1A1 ARG 56 HB3 -0.09 -0.09 0.15 -0.04 1.80 1.73 1ia1A1 ARG 56 HG2 0.06 0.00 -0.15 -0.04 1.67 1.54 1ia1A1 ARG 56 HG3 0.03 0.06 0.00 -0.04 1.67 1.72 1ia1A1 ARG 56 HD2 -0.02 0.06 -0.04 -0.04 3.22 3.19 1ia1A1 ARG 56 HD3 -0.31 -0.03 -0.01 -0.04 3.22 2.83 1ia1A1 LYS 57 H -0.01 0.01 -0.08 -0.55 8.42 7.79 1ia1A1 LYS 57 HA 0.03 0.16 0.44 -0.75 4.32 4.20 1ia1A1 LYS 57 HB2 -0.02 -0.16 0.07 -0.04 1.87 1.72 1ia1A1 LYS 57 HB3 -0.02 0.11 -0.01 -0.04 1.79 1.82 1ia1A1 LYS 57 HG2 -0.02 0.11 0.03 -0.04 1.46 1.54 1ia1A1 LYS 57 HG3 -0.03 -0.08 0.07 -0.04 1.46 1.38 1ia1A1 LYS 57 HD2 -0.03 -0.11 0.04 -0.04 1.69 1.54 1ia1A1 LYS 57 HD3 -0.03 0.05 0.01 -0.04 1.68 1.67 1ia1A1 LYS 57 HE2 -0.03 0.00 0.02 -0.04 2.99 2.94 1ia1A1 LYS 57 HE3 -0.03 0.07 0.01 -0.04 2.99 3.00 1ia1A1 THR 58 H 0.03 -0.05 -0.24 -0.55 8.28 7.47 1ia1A1 THR 58 HA 0.00 0.12 0.52 -0.75 4.39 4.28 1ia1A1 THR 58 HB 0.04 0.05 -0.02 -0.04 4.32 4.35 1ia1A1 THR 58 HG23 0.02 0.05 -0.17 -0.04 1.22 1.08 1ia1A1 TRP 59 H 0.27 0.41 -0.14 -0.55 7.97 7.96 1ia1A1 TRP 59 HA 0.03 0.05 0.32 -0.75 4.62 4.27 1ia1A1 TRP 59 HB2 0.05 -0.01 0.00 -0.04 3.23 3.23 1ia1A1 TRP 59 HB3 0.04 0.09 0.11 -0.04 3.23 3.42 1ia1A1 TRP 59 HD1 0.08 -0.02 -0.16 -0.04 7.22 7.08 1ia1A1 TRP 59 HE1 0.09 -0.01 -0.10 -0.04 10.20 10.14 1ia1A1 TRP 59 HE3 0.06 -0.01 -0.05 -0.04 7.59 7.55 1ia1A1 TRP 59 HZ2 0.04 0.02 -0.10 -0.04 7.44 7.36 1ia1A1 TRP 59 HZ3 0.06 -0.05 0.02 -0.04 7.13 7.12 1ia1A1 TRP 59 HH2 0.04 0.03 -0.05 -0.04 7.19 7.16 1ia1A1 GLU 60 H 0.22 0.47 -0.13 -0.55 8.60 8.61 1ia1A1 GLU 60 HA -0.09 0.08 0.52 -0.75 4.29 4.05 1ia1A1 GLU 60 HB2 0.05 -0.00 0.10 -0.04 2.09 2.21 1ia1A1 GLU 60 HB3 0.02 -0.03 0.06 -0.04 1.99 2.00 1ia1A1 GLU 60 HG2 0.18 0.00 0.03 -0.04 2.34 2.52 1ia1A1 GLU 60 HG3 0.26 0.13 0.06 -0.04 2.34 2.76 1ia1A1 SER 61 H -0.01 0.29 -0.53 -0.55 8.46 7.67 1ia1A1 SER 61 HA -0.05 -0.00 0.42 -0.75 4.49 4.10 1ia1A1 SER 61 HB2 -0.05 -0.05 0.15 -0.04 3.95 3.96 1ia1A1 SER 61 HB3 -0.03 0.00 0.15 -0.04 3.93 4.01 1ia1A1 ILE 62 H -0.17 0.41 -0.37 -0.55 8.25 7.57 1ia1A1 ILE 62 HA -0.05 0.04 0.56 -0.75 4.18 3.97 1ia1A1 ILE 62 HB -0.39 0.07 -0.02 -0.04 1.89 1.51 1ia1A1 ILE 62 HG12 -0.03 -0.05 -0.06 -0.04 1.49 1.31 1ia1A1 ILE 62 HG13 -0.07 0.11 0.01 -0.04 1.21 1.22 1ia1A1 ILE 62 HG23 -0.06 0.02 -0.25 -0.04 0.93 0.60 1ia1A1 ILE 62 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.73 1ia1A1 PRO 63 HA -0.13 0.05 0.38 -0.51 4.44 4.23 1ia1A1 PRO 63 HB2 -0.34 -0.08 0.07 -0.04 2.28 1.89 1ia1A1 PRO 63 HB3 -0.13 0.01 0.11 -0.04 2.02 1.97 1ia1A1 PRO 63 HG2 0.30 0.01 0.09 -0.04 2.03 2.39 1ia1A1 PRO 63 HG3 0.04 0.09 0.09 -0.04 2.03 2.21 1ia1A1 PRO 63 HD2 0.24 0.07 0.16 -0.04 3.68 4.11 1ia1A1 PRO 63 HD3 0.04 0.25 0.30 -0.04 3.65 4.20 1ia1A1 GLN 64 H -0.18 0.12 0.17 -0.55 8.47 8.03 1ia1A1 GLN 64 HA -0.25 0.16 0.29 -0.75 4.36 3.81 1ia1A1 GLN 64 HB2 -0.11 0.04 0.08 -0.04 2.15 2.11 1ia1A1 GLN 64 HB3 -0.13 0.03 0.15 -0.04 2.02 2.03 1ia1A1 GLN 64 HG2 -0.14 -0.08 0.08 -0.04 2.40 2.22 1ia1A1 GLN 64 HG3 -0.13 0.04 -0.11 -0.04 2.39 2.14 1ia1A1 GLN 64 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.87 1ia1A1 GLN 64 HE22 -0.06 0.01 -0.04 -0.04 7.69 7.56 1ia1A1 LYS 65 H -0.39 -0.01 -0.33 -0.55 8.42 7.13 1ia1A1 LYS 65 HA -0.21 0.10 0.41 -0.75 4.32 3.87 1ia1A1 LYS 65 HB2 -1.05 0.03 -0.05 -0.04 1.87 0.76 1ia1A1 LYS 65 HB3 -0.30 0.01 0.09 -0.04 1.79 1.55 1ia1A1 LYS 65 HG2 -0.27 0.01 0.01 -0.04 1.46 1.16 1ia1A1 LYS 65 HG3 -0.24 -0.02 0.01 -0.04 1.46 1.17 1ia1A1 LYS 65 HD2 -0.63 -0.03 -0.11 -0.04 1.69 0.87 1ia1A1 LYS 65 HD3 -0.46 0.04 -0.01 -0.04 1.68 1.20 1ia1A1 LYS 65 HE2 -0.17 0.04 0.02 -0.04 2.99 2.84 1ia1A1 LYS 65 HE3 -0.20 -0.01 0.03 -0.04 2.99 2.77 1ia1A1 PHE 66 H -0.36 0.58 -0.30 -0.55 8.34 7.70 1ia1A1 PHE 66 HA -0.04 0.22 0.75 -0.75 4.62 4.79 1ia1A1 PHE 66 HB2 -0.07 0.02 0.04 -0.04 3.15 3.09 1ia1A1 PHE 66 HB3 -0.04 -0.02 0.11 -0.04 3.06 3.08 1ia1A1 PHE 66 HD2 -0.04 0.09 -0.08 -0.04 7.28 7.21 1ia1A1 PHE 66 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.27 1ia1A1 PHE 66 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 1ia1A1 ARG 67 H -0.13 0.36 -0.33 -0.55 8.46 7.80 1ia1A1 ARG 67 HA -0.07 -0.01 0.54 -0.75 4.34 4.05 1ia1A1 ARG 67 HB2 -0.98 -0.11 0.02 -0.04 1.90 0.80 1ia1A1 ARG 67 HB3 -0.50 0.01 -0.25 -0.04 1.80 1.02 1ia1A1 ARG 67 HG2 -0.37 0.14 -0.01 -0.04 1.67 1.38 1ia1A1 ARG 67 HG3 -0.63 -0.06 -0.15 -0.04 1.67 0.79 1ia1A1 ARG 67 HD2 -1.93 -0.01 -0.08 -0.04 3.22 1.15 1ia1A1 ARG 67 HD3 -0.64 0.20 -0.29 -0.04 3.22 2.45 1ia1A1 PRO 68 HA 0.29 -0.01 0.32 -0.51 4.44 4.54 1ia1A1 PRO 68 HB2 0.21 0.26 -0.12 -0.04 2.28 2.58 1ia1A1 PRO 68 HB3 0.40 -0.03 0.04 -0.04 2.02 2.39 1ia1A1 PRO 68 HG2 0.12 0.03 -0.08 -0.04 2.03 2.06 1ia1A1 PRO 68 HG3 0.16 -0.08 -0.03 -0.04 2.03 2.04 1ia1A1 PRO 68 HD2 0.09 0.11 0.19 -0.04 3.68 4.03 1ia1A1 PRO 68 HD3 0.18 0.04 0.19 -0.04 3.65 4.01 1ia1A1 LEU 69 H 0.25 0.04 0.10 -0.55 8.37 8.21 1ia1A1 LEU 69 HA 0.09 0.16 0.50 -0.75 4.35 4.35 1ia1A1 LEU 69 HB2 0.15 -0.03 0.09 -0.04 1.64 1.81 1ia1A1 LEU 69 HB3 0.10 0.08 0.03 -0.04 1.64 1.81 1ia1A1 LEU 69 HG 0.19 -0.10 0.06 -0.04 1.64 1.74 1ia1A1 LEU 69 HD13 0.24 -0.01 -0.04 -0.04 0.93 1.07 1ia1A1 LEU 69 HD23 0.11 0.04 -0.00 -0.04 0.89 0.99 1ia1A1 PRO 70 HA 0.05 0.02 0.46 -0.51 4.44 4.46 1ia1A1 PRO 70 HB2 0.02 -0.00 -0.01 -0.04 2.28 2.25 1ia1A1 PRO 70 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 1ia1A1 PRO 70 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 1ia1A1 PRO 70 HG3 0.03 -0.00 0.07 -0.04 2.03 2.08 1ia1A1 PRO 70 HD2 0.06 0.01 0.24 -0.04 3.68 3.95 1ia1A1 PRO 70 HD3 0.07 0.28 0.21 -0.04 3.65 4.17 1ia1A1 ASP 71 H 0.03 0.10 0.18 -0.55 8.40 8.16 1ia1A1 ASP 71 HA 0.02 -0.03 0.36 -0.75 4.63 4.23 1ia1A1 ASP 71 HB2 -0.01 0.23 -0.13 -0.04 2.71 2.76 1ia1A1 ASP 71 HB3 -0.01 0.03 0.16 -0.04 2.70 2.84 1ia1A1 ARG 72 H 0.04 0.28 -0.45 -0.55 8.46 7.78 1ia1A1 ARG 72 HA 0.03 0.16 0.81 -0.75 4.34 4.59 1ia1A1 ARG 72 HB2 0.05 -0.05 -0.14 -0.04 1.90 1.72 1ia1A1 ARG 72 HB3 0.06 0.01 -0.08 -0.04 1.80 1.75 1ia1A1 ARG 72 HG2 0.01 0.16 -0.02 -0.04 1.67 1.78 1ia1A1 ARG 72 HG3 -0.01 0.04 -0.37 -0.04 1.67 1.29 1ia1A1 ARG 72 HD2 -0.06 -0.12 -0.19 -0.04 3.22 2.80 1ia1A1 ARG 72 HD3 -0.16 -0.03 -0.51 -0.04 3.22 2.48 1ia1A1 LEU 73 H 0.04 0.56 0.28 -0.55 8.37 8.71 1ia1A1 LEU 73 HA 0.04 0.10 0.74 -0.75 4.35 4.48 1ia1A1 LEU 73 HB2 0.02 0.06 0.05 -0.04 1.64 1.73 1ia1A1 LEU 73 HB3 0.04 -0.06 0.08 -0.04 1.64 1.66 1ia1A1 LEU 73 HG 0.02 -0.08 -0.44 -0.04 1.64 1.10 1ia1A1 LEU 73 HD13 0.00 0.04 -0.18 -0.04 0.93 0.75 1ia1A1 LEU 73 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.72 1ia1A1 ASN 74 H 0.05 0.79 0.38 -0.55 8.53 9.20 1ia1A1 ASN 74 HA 0.09 0.21 0.93 -0.75 4.76 5.24 1ia1A1 ASN 74 HB2 0.09 0.01 0.27 -0.04 2.88 3.21 1ia1A1 ASN 74 HB3 0.11 -0.08 -0.01 -0.04 2.79 2.77 1ia1A1 ASN 74 HD21 0.15 0.25 0.05 -0.04 7.03 7.43 1ia1A1 ASN 74 HD22 0.12 0.07 -0.14 -0.04 7.74 7.75 1ia1A1 ILE 75 H 0.04 0.78 0.48 -0.55 8.25 9.00 1ia1A1 ILE 75 HA -0.05 0.24 0.98 -0.75 4.18 4.60 1ia1A1 ILE 75 HB 0.02 -0.03 0.06 -0.04 1.89 1.90 1ia1A1 ILE 75 HG12 -0.00 0.03 -0.21 -0.04 1.49 1.27 1ia1A1 ILE 75 HG13 0.02 0.01 -0.47 -0.04 1.21 0.73 1ia1A1 ILE 75 HG23 0.00 -0.03 -0.28 -0.04 0.93 0.58 1ia1A1 ILE 75 HD13 0.02 -0.01 -0.24 -0.04 0.88 0.61 1ia1A1 ILE 76 H -0.09 0.70 0.40 -0.55 8.25 8.72 1ia1A1 ILE 76 HA -0.06 0.32 1.11 -0.75 4.18 4.79 1ia1A1 ILE 76 HB -0.25 -0.02 0.10 -0.04 1.89 1.69 1ia1A1 ILE 76 HG12 -1.35 -0.02 -0.10 -0.04 1.49 -0.01 1ia1A1 ILE 76 HG13 -0.37 0.05 -0.33 -0.04 1.21 0.52 1ia1A1 ILE 76 HG23 -0.12 -0.01 -0.21 -0.04 0.93 0.55 1ia1A1 ILE 76 HD13 -0.93 0.03 -0.08 -0.04 0.88 -0.13 1ia1A1 LEU 77 H -0.04 0.52 0.33 -0.55 8.37 8.64 1ia1A1 LEU 77 HA -0.01 0.47 0.92 -0.75 4.35 4.98 1ia1A1 LEU 77 HB2 -0.05 -0.14 -0.03 -0.04 1.64 1.39 1ia1A1 LEU 77 HB3 -0.04 0.01 -0.23 -0.04 1.64 1.34 1ia1A1 LEU 77 HG -0.01 0.07 -0.21 -0.04 1.64 1.45 1ia1A1 LEU 77 HD13 -0.00 -0.02 -0.21 -0.04 0.93 0.65 1ia1A1 LEU 77 HD23 0.01 0.01 -0.49 -0.04 0.89 0.37 1ia1A1 SER 78 H -0.17 0.74 0.42 -0.55 8.46 8.91 1ia1A1 SER 78 HA -0.28 0.01 0.76 -0.75 4.49 4.22 1ia1A1 SER 78 HB2 -0.99 0.07 -0.07 -0.04 3.95 2.92 1ia1A1 SER 78 HB3 -1.80 0.08 0.02 -0.04 3.93 2.18 1ia1A1 ARG 79 H -0.15 0.13 0.18 -0.55 8.46 8.07 1ia1A1 ARG 79 HA -0.06 0.19 0.59 -0.75 4.34 4.31 1ia1A1 ARG 79 HB2 -0.07 -0.05 0.17 -0.04 1.90 1.90 1ia1A1 ARG 79 HB3 -0.05 0.08 0.09 -0.04 1.80 1.88 1ia1A1 ARG 79 HG2 -0.04 0.10 0.10 -0.04 1.67 1.79 1ia1A1 ARG 79 HG3 -0.06 -0.08 0.05 -0.04 1.67 1.54 1ia1A1 ARG 79 HD2 -0.03 0.00 0.04 -0.04 3.22 3.19 1ia1A1 ARG 79 HD3 -0.03 0.00 0.03 -0.04 3.22 3.18 1ia1A1 SER 80 H -0.19 -0.04 -0.23 -0.55 8.46 7.46 1ia1A1 SER 80 HA -0.02 0.17 0.59 -0.75 4.49 4.48 1ia1A1 SER 80 HB2 -0.16 -0.07 -0.03 -0.04 3.95 3.65 1ia1A1 SER 80 HB3 -0.01 0.05 -0.01 -0.04 3.93 3.92 1ia1A1 TYR 81 H -0.09 0.25 -0.40 -0.55 8.29 7.50 1ia1A1 TYR 81 HA -0.03 0.18 1.04 -0.75 4.56 4.99 1ia1A1 TYR 81 HB2 -0.11 0.06 -0.13 -0.04 3.06 2.84 1ia1A1 TYR 81 HB3 -0.06 0.22 -0.14 -0.04 2.98 2.96 1ia1A1 TYR 81 HD2 -0.22 0.07 0.01 -0.04 7.15 6.97 1ia1A1 TYR 81 HE2 -0.37 0.01 -0.12 -0.04 6.85 6.33 1ia1A1 GLU 82 H 0.11 0.10 0.10 -0.55 8.60 8.36 1ia1A1 GLU 82 HA 0.05 0.10 0.54 -0.75 4.29 4.22 1ia1A1 GLU 82 HB2 0.02 -0.01 -0.01 -0.04 2.09 2.06 1ia1A1 GLU 82 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 1ia1A1 GLU 82 HG2 0.04 0.01 -0.01 -0.04 2.34 2.34 1ia1A1 GLU 82 HG3 0.02 0.01 -0.01 -0.04 2.34 2.32 1ia1A1 ASN 83 H 0.02 0.11 0.08 -0.55 8.53 8.19 1ia1A1 ASN 83 HA 0.02 0.27 0.65 -0.75 4.76 4.95 1ia1A1 ASN 83 HB2 0.01 -0.01 0.17 -0.04 2.88 3.02 1ia1A1 ASN 83 HB3 0.01 0.12 0.06 -0.04 2.79 2.93 1ia1A1 ASN 83 HD21 0.01 -0.06 0.02 -0.04 7.03 6.96 1ia1A1 ASN 83 HD22 0.01 0.07 0.05 -0.04 7.74 7.83 1ia1A1 GLU 84 H -0.00 0.61 0.30 -0.55 8.60 8.96 1ia1A1 GLU 84 HA -0.03 0.12 0.79 -0.75 4.29 4.41 1ia1A1 GLU 84 HB2 -0.04 -0.03 -0.33 -0.04 2.09 1.65 1ia1A1 GLU 84 HB3 -0.08 -0.05 0.01 -0.04 1.99 1.83 1ia1A1 GLU 84 HG2 -0.14 0.01 -0.50 -0.04 2.34 1.67 1ia1A1 GLU 84 HG3 -0.07 0.05 -0.06 -0.04 2.34 2.21 1ia1A1 ILE 85 H -0.05 0.18 0.13 -0.55 8.25 7.97 1ia1A1 ILE 85 HA -0.07 0.12 0.87 -0.75 4.18 4.34 1ia1A1 ILE 85 HB -0.04 -0.05 0.16 -0.04 1.89 1.92 1ia1A1 ILE 85 HG12 -0.03 0.09 0.01 -0.04 1.49 1.52 1ia1A1 ILE 85 HG13 -0.03 -0.11 -0.06 -0.04 1.21 0.98 1ia1A1 ILE 85 HG23 -0.04 0.03 -0.19 -0.04 0.93 0.69 1ia1A1 ILE 85 HD13 -0.02 0.02 0.03 -0.04 0.88 0.87 1ia1A1 ILE 86 H -0.14 0.47 0.35 -0.55 8.25 8.37 1ia1A1 ILE 86 HA -0.15 0.05 0.61 -0.75 4.18 3.94 1ia1A1 ILE 86 HB -0.20 -0.01 0.08 -0.04 1.89 1.73 1ia1A1 ILE 86 HG12 -0.35 -0.00 -0.12 -0.04 1.49 0.98 1ia1A1 ILE 86 HG13 -0.49 0.01 -0.08 -0.04 1.21 0.60 1ia1A1 ILE 86 HG23 -0.13 -0.01 -0.10 -0.04 0.93 0.65 1ia1A1 ILE 86 HD13 -0.99 -0.01 -0.07 -0.04 0.88 -0.22 1ia1A1 ASP 87 H -0.07 0.40 0.29 -0.55 8.40 8.47 1ia1A1 ASP 87 HA -0.03 0.17 0.49 -0.75 4.63 4.51 1ia1A1 ASP 87 HB2 -0.01 -0.06 0.21 -0.04 2.71 2.81 1ia1A1 ASP 87 HB3 -0.02 0.15 -0.01 -0.04 2.70 2.78 1ia1A1 ASP 88 H -0.01 0.16 0.15 -0.55 8.40 8.16 1ia1A1 ASP 88 HA -0.01 0.14 0.33 -0.75 4.63 4.34 1ia1A1 ASP 88 HB2 -0.00 -0.03 0.14 -0.04 2.71 2.78 1ia1A1 ASP 88 HB3 0.01 0.02 0.05 -0.04 2.70 2.73 1ia1A1 ASN 89 H 0.01 -0.06 -0.35 -0.55 8.53 7.58 1ia1A1 ASN 89 HA 0.02 0.28 0.96 -0.75 4.76 5.26 1ia1A1 ASN 89 HB2 0.05 -0.05 -0.01 -0.04 2.88 2.83 1ia1A1 ASN 89 HB3 0.07 0.10 0.12 -0.04 2.79 3.05 1ia1A1 ASN 89 HD21 0.03 0.00 -0.04 -0.04 7.03 6.98 1ia1A1 ASN 89 HD22 0.04 -0.00 -0.02 -0.04 7.74 7.72 1ia1A1 ILE 90 H -0.02 0.19 -0.06 -0.55 8.25 7.81 1ia1A1 ILE 90 HA -0.06 0.44 1.10 -0.75 4.18 4.90 1ia1A1 ILE 90 HB -0.08 -0.16 0.12 -0.04 1.89 1.72 1ia1A1 ILE 90 HG12 0.10 0.06 -0.04 -0.04 1.49 1.57 1ia1A1 ILE 90 HG13 0.08 -0.09 -0.47 -0.04 1.21 0.69 1ia1A1 ILE 90 HG23 -0.31 -0.00 -0.13 -0.04 0.93 0.44 1ia1A1 ILE 90 HD13 0.16 0.01 -0.07 -0.04 0.88 0.94 1ia1A1 ILE 91 H -0.09 0.71 0.44 -0.55 8.25 8.76 1ia1A1 ILE 91 HA -0.09 0.10 1.08 -0.75 4.18 4.51 1ia1A1 ILE 91 HB -0.03 -0.02 0.02 -0.04 1.89 1.83 1ia1A1 ILE 91 HG12 -0.04 -0.02 0.01 -0.04 1.49 1.41 1ia1A1 ILE 91 HG13 -0.03 -0.05 -0.43 -0.04 1.21 0.66 1ia1A1 ILE 91 HG23 -0.01 -0.00 -0.22 -0.04 0.93 0.66 1ia1A1 ILE 91 HD13 -0.01 0.03 -0.19 -0.04 0.88 0.67 1ia1A1 HIS 92 H -0.03 0.76 0.43 -0.55 8.41 9.02 1ia1A1 HIS 92 HA -0.16 0.20 0.91 -0.75 4.63 4.84 1ia1A1 HIS 92 HB2 -0.28 0.05 0.23 -0.04 3.26 3.22 1ia1A1 HIS 92 HB3 -0.42 0.07 0.10 -0.04 3.20 2.92 1ia1A1 HIS 92 HD2 -0.45 0.07 -0.20 -0.04 6.97 6.35 1ia1A1 HIS 92 HE1 -0.44 -0.01 -0.04 -0.04 7.75 7.22 1ia1A1 ALA 93 H 0.14 0.51 0.37 -0.55 8.40 8.87 1ia1A1 ALA 93 HA 0.06 0.10 0.29 -0.75 4.34 4.03 1ia1A1 ALA 93 HB3 0.02 0.01 -0.07 -0.04 1.41 1.34 1ia1A1 SER 94 H 0.03 0.12 0.07 -0.55 8.46 8.14 1ia1A1 SER 94 HA -0.01 0.24 0.95 -0.75 4.49 4.91 1ia1A1 SER 94 HB2 -0.01 -0.08 0.18 -0.04 3.95 4.01 1ia1A1 SER 94 HB3 0.02 0.27 0.08 -0.04 3.93 4.25 1ia1A1 SER 95 H 0.01 0.18 0.00 -0.55 8.46 8.11 1ia1A1 SER 95 HA 0.00 0.13 0.39 -0.75 4.49 4.27 1ia1A1 SER 95 HB2 0.01 -0.01 0.14 -0.04 3.95 4.04 1ia1A1 SER 95 HB3 0.00 0.20 -0.10 -0.04 3.93 3.99 1ia1A1 ILE 96 H 0.01 0.21 0.06 -0.55 8.25 7.98 1ia1A1 ILE 96 HA 0.02 0.12 0.38 -0.75 4.18 3.94 1ia1A1 ILE 96 HB 0.02 0.01 0.03 -0.04 1.89 1.91 1ia1A1 ILE 96 HG12 0.02 0.06 -0.26 -0.04 1.49 1.27 1ia1A1 ILE 96 HG13 0.03 0.02 -0.08 -0.04 1.21 1.14 1ia1A1 ILE 96 HG23 0.02 0.01 0.04 -0.04 0.93 0.96 1ia1A1 ILE 96 HD13 0.04 0.02 -0.12 -0.04 0.88 0.78 1ia1A1 GLU 97 H 0.01 0.07 -0.09 -0.55 8.60 8.05 1ia1A1 GLU 97 HA 0.01 0.18 0.34 -0.75 4.29 4.07 1ia1A1 GLU 97 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 1ia1A1 GLU 97 HB3 0.01 0.00 0.01 -0.04 1.99 1.97 1ia1A1 GLU 97 HG2 0.01 0.06 -0.00 -0.04 2.34 2.37 1ia1A1 GLU 97 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 1ia1A1 SER 98 H 0.01 -0.04 -0.31 -0.55 8.46 7.58 1ia1A1 SER 98 HA 0.01 0.12 0.44 -0.75 4.49 4.30 1ia1A1 SER 98 HB2 0.01 -0.07 0.07 -0.04 3.95 3.91 1ia1A1 SER 98 HB3 0.01 0.00 -0.01 -0.04 3.93 3.89 1ia1A1 SER 99 H 0.01 0.37 -0.27 -0.55 8.46 8.03 1ia1A1 SER 99 HA 0.01 0.04 0.34 -0.75 4.49 4.13 1ia1A1 SER 99 HB2 0.01 -0.00 -0.11 -0.04 3.95 3.81 1ia1A1 SER 99 HB3 0.01 -0.06 -0.00 -0.04 3.93 3.84 1ia1A1 LEU 100 H 0.01 0.39 -0.23 -0.55 8.37 7.99 1ia1A1 LEU 100 HA 0.01 0.01 0.40 -0.75 4.35 4.02 1ia1A1 LEU 100 HB2 0.01 0.02 0.11 -0.04 1.64 1.74 1ia1A1 LEU 100 HB3 0.01 0.11 0.04 -0.04 1.64 1.75 1ia1A1 LEU 100 HG 0.01 -0.03 -0.06 -0.04 1.64 1.52 1ia1A1 LEU 100 HD13 0.02 -0.04 -0.16 -0.04 0.93 0.71 1ia1A1 LEU 100 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.73 1ia1A1 ASN 101 H 0.00 0.22 -0.40 -0.55 8.53 7.81 1ia1A1 ASN 101 HA 0.00 0.21 0.46 -0.75 4.76 4.67 1ia1A1 ASN 101 HB2 0.00 0.15 0.13 -0.04 2.88 3.12 1ia1A1 ASN 101 HB3 0.00 -0.08 0.04 -0.04 2.79 2.71 1ia1A1 ASN 101 HD21 0.00 -0.11 -0.06 -0.04 7.03 6.82 1ia1A1 ASN 101 HD22 0.00 -0.09 -0.02 -0.04 7.74 7.59 1ia1A1 LEU 102 H 0.00 0.35 -0.43 -0.55 8.37 7.74 1ia1A1 LEU 102 HA -0.00 0.07 0.62 -0.75 4.35 4.28 1ia1A1 LEU 102 HB2 -0.00 0.24 0.07 -0.04 1.64 1.91 1ia1A1 LEU 102 HB3 -0.01 -0.08 0.07 -0.04 1.64 1.58 1ia1A1 LEU 102 HG -0.01 -0.09 -0.09 -0.04 1.64 1.40 1ia1A1 LEU 102 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.77 1ia1A1 LEU 102 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82 1ia1A1 VAL 103 H -0.00 0.43 -0.41 -0.55 8.24 7.71 1ia1A1 VAL 103 HA -0.00 0.12 0.96 -0.75 4.13 4.45 1ia1A1 VAL 103 HB 0.00 0.00 -0.05 -0.04 2.12 2.03 1ia1A1 VAL 103 HG13 0.00 0.02 -0.22 -0.04 0.97 0.73 1ia1A1 VAL 103 HG23 0.00 0.03 -0.14 -0.04 0.95 0.80 1ia1A1 SER 104 H -0.00 0.30 0.19 -0.55 8.46 8.40 1ia1A1 SER 104 HA -0.00 0.12 0.66 -0.75 4.49 4.52 1ia1A1 SER 104 HB2 -0.00 -0.07 0.07 -0.04 3.95 3.90 1ia1A1 SER 104 HB3 -0.00 0.11 -0.14 -0.04 3.93 3.86 1ia1A1 ASP 105 H -0.00 0.13 0.15 -0.55 8.40 8.13 1ia1A1 ASP 105 HA -0.00 -0.03 0.31 -0.75 4.63 4.15 1ia1A1 VAL 106 H -0.01 0.10 -0.11 -0.55 8.24 7.68 1ia1A1 VAL 106 HA 0.00 0.39 0.96 -0.75 4.13 4.73 1ia1A1 VAL 106 HB -0.00 -0.04 -0.14 -0.04 2.12 1.89 1ia1A1 VAL 106 HG13 -0.00 -0.02 -0.27 -0.04 0.97 0.64 1ia1A1 VAL 106 HG23 0.01 0.03 -0.28 -0.04 0.95 0.67 1ia1A1 GLU 107 H -0.01 0.61 0.23 -0.55 8.60 8.89 1ia1A1 GLU 107 HA -0.03 0.11 0.70 -0.75 4.29 4.32 1ia1A1 GLU 107 HB2 -0.02 -0.08 0.01 -0.04 2.09 1.96 1ia1A1 GLU 107 HB3 -0.02 0.03 0.11 -0.04 1.99 2.07 1ia1A1 GLU 107 HG2 -0.07 0.08 -0.15 -0.04 2.34 2.16 1ia1A1 GLU 107 HG3 -0.05 -0.01 0.03 -0.04 2.34 2.28 1ia1A1 ARG 108 H -0.03 0.14 0.18 -0.55 8.46 8.19 1ia1A1 ARG 108 HA -0.15 0.23 0.91 -0.75 4.34 4.57 1ia1A1 ARG 108 HB2 -0.10 0.06 0.05 -0.04 1.90 1.87 1ia1A1 ARG 108 HB3 -0.63 0.01 -0.05 -0.04 1.80 1.09 1ia1A1 ARG 108 HG2 -0.23 0.02 0.00 -0.04 1.67 1.42 1ia1A1 ARG 108 HG3 -0.15 -0.10 -0.18 -0.04 1.67 1.20 1ia1A1 ARG 108 HD2 -0.06 0.11 -0.02 -0.04 3.22 3.22 1ia1A1 ARG 108 HD3 -0.21 -0.02 -0.05 -0.04 3.22 2.90 1ia1A1 VAL 109 H -0.29 0.28 0.20 -0.55 8.24 7.88 1ia1A1 VAL 109 HA -0.04 0.23 0.96 -0.75 4.13 4.52 1ia1A1 VAL 109 HB -0.06 0.07 0.14 -0.04 2.12 2.23 1ia1A1 VAL 109 HG13 0.02 -0.03 -0.18 -0.04 0.97 0.73 1ia1A1 VAL 109 HG23 -0.02 0.01 -0.25 -0.04 0.95 0.64 1ia1A1 PHE 110 H 0.18 0.73 0.37 -0.55 8.34 9.07 1ia1A1 PHE 110 HA 0.12 0.32 1.04 -0.75 4.62 5.34 1ia1A1 PHE 110 HB2 0.08 0.02 0.16 -0.04 3.15 3.37 1ia1A1 PHE 110 HB3 0.14 -0.02 -0.10 -0.04 3.06 3.03 1ia1A1 PHE 110 HD2 0.07 0.06 -0.10 -0.04 7.28 7.27 1ia1A1 PHE 110 HE2 0.11 0.04 -0.11 -0.04 7.38 7.38 1ia1A1 PHE 110 HZ 0.04 0.09 -0.11 -0.04 7.32 7.31 1ia1A1 ILE 111 H 0.24 0.71 0.40 -0.55 8.25 9.06 1ia1A1 ILE 111 HA 0.14 0.14 0.91 -0.75 4.18 4.62 1ia1A1 ILE 111 HB 0.21 -0.01 0.18 -0.04 1.89 2.23 1ia1A1 ILE 111 HG12 0.08 -0.04 -0.07 -0.04 1.49 1.43 1ia1A1 ILE 111 HG13 0.11 0.02 -0.19 -0.04 1.21 1.10 1ia1A1 ILE 111 HG23 0.09 -0.02 -0.13 -0.04 0.93 0.83 1ia1A1 ILE 111 HD13 0.09 -0.00 -0.14 -0.04 0.88 0.79 1ia1A1 ILE 112 H 0.13 0.75 0.40 -0.55 8.25 8.98 1ia1A1 ILE 112 HA 0.29 0.32 0.95 -0.75 4.18 4.99 1ia1A1 ILE 112 HB 0.27 -0.01 0.11 -0.04 1.89 2.22 1ia1A1 ILE 112 HG12 0.17 0.08 -0.14 -0.04 1.49 1.56 1ia1A1 ILE 112 HG13 0.10 -0.07 -0.21 -0.04 1.21 0.99 1ia1A1 ILE 112 HG23 0.36 0.03 -0.17 -0.04 0.93 1.10 1ia1A1 ILE 112 HD13 0.24 0.00 -0.11 -0.04 0.88 0.97 1ia1A1 GLY 113 H -0.20 0.12 0.12 -0.55 8.43 7.92 1ia1A1 GLY 113 HA2 -1.49 0.05 0.31 -0.51 4.01 2.37 1ia1A1 GLY 113 HA3 -0.38 0.23 0.93 -0.51 4.01 4.28 1ia1A1 GLY 114 H -0.14 -0.11 0.17 -0.55 8.43 7.81 1ia1A1 GLY 114 HA2 -0.28 0.28 0.35 -0.51 4.01 3.86 1ia1A1 GLY 114 HA3 -0.12 0.07 0.37 -0.51 4.01 3.82 1ia1A1 ALA 115 H -0.03 0.22 0.09 -0.55 8.40 8.13 1ia1A1 ALA 115 HA 0.22 0.13 0.26 -0.75 4.34 4.20 1ia1A1 ALA 115 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 1ia1A1 GLU 116 H -0.02 0.04 -0.10 -0.55 8.60 7.99 1ia1A1 GLU 116 HA 0.04 0.17 0.40 -0.75 4.29 4.15 1ia1A1 GLU 116 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 1ia1A1 GLU 116 HB3 -0.02 -0.09 0.10 -0.04 1.99 1.94 1ia1A1 GLU 116 HG2 0.00 0.02 -0.07 -0.04 2.34 2.25 1ia1A1 GLU 116 HG3 0.01 0.07 0.05 -0.04 2.34 2.43 1ia1A1 ILE 117 H -0.05 -0.05 -0.25 -0.55 8.25 7.34 1ia1A1 ILE 117 HA -0.00 0.06 0.34 -0.75 4.18 3.82 1ia1A1 ILE 117 HB -0.19 0.01 -0.23 -0.04 1.89 1.44 1ia1A1 ILE 117 HG12 -0.06 -0.14 0.03 -0.04 1.49 1.28 1ia1A1 ILE 117 HG13 -0.07 -0.04 0.04 -0.04 1.21 1.10 1ia1A1 ILE 117 HG23 -0.07 0.05 -0.20 -0.04 0.93 0.67 1ia1A1 ILE 117 HD13 -0.03 0.04 -0.08 -0.04 0.88 0.76 1ia1A1 TYR 118 H -0.04 0.63 -0.10 -0.55 8.29 8.22 1ia1A1 TYR 118 HA 0.13 0.04 0.35 -0.75 4.56 4.32 1ia1A1 TYR 118 HB2 0.10 0.04 -0.01 -0.04 3.06 3.15 1ia1A1 TYR 118 HB3 0.40 0.01 -0.20 -0.04 2.98 3.15 1ia1A1 TYR 118 HD2 0.08 -0.04 -0.21 -0.04 7.15 6.94 1ia1A1 TYR 118 HE2 0.05 0.10 -0.15 -0.04 6.85 6.81 1ia1A1 ASN 119 H 0.21 0.56 -0.15 -0.55 8.53 8.61 1ia1A1 ASN 119 HA 0.28 0.09 0.45 -0.75 4.76 4.83 1ia1A1 ASN 119 HB2 0.11 0.02 0.15 -0.04 2.88 3.11 1ia1A1 ASN 119 HB3 0.11 0.02 0.11 -0.04 2.79 2.99 1ia1A1 ASN 119 HD21 0.06 0.32 0.16 -0.04 7.03 7.53 1ia1A1 ASN 119 HD22 0.08 -0.08 -0.02 -0.04 7.74 7.68 1ia1A1 GLU 120 H 0.10 0.33 -0.28 -0.55 8.60 8.21 1ia1A1 GLU 120 HA 0.06 0.12 0.56 -0.75 4.29 4.27 1ia1A1 GLU 120 HB2 0.04 0.16 0.14 -0.04 2.09 2.39 1ia1A1 GLU 120 HB3 0.04 -0.01 0.07 -0.04 1.99 2.04 1ia1A1 GLU 120 HG2 0.02 -0.05 -0.04 -0.04 2.34 2.22 1ia1A1 GLU 120 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 1ia1A1 LEU 121 H 0.08 0.58 0.07 -0.55 8.37 8.56 1ia1A1 LEU 121 HA 0.04 0.04 0.48 -0.75 4.35 4.16 1ia1A1 LEU 121 HB2 0.08 0.11 0.10 -0.04 1.64 1.88 1ia1A1 LEU 121 HB3 0.06 -0.03 0.11 -0.04 1.64 1.74 1ia1A1 LEU 121 HG 0.04 0.00 0.04 -0.04 1.64 1.68 1ia1A1 LEU 121 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 1ia1A1 LEU 121 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1ia1A1 ILE 122 H 0.04 0.34 -0.38 -0.55 8.25 7.69 1ia1A1 ILE 122 HA -0.13 0.04 0.30 -0.75 4.18 3.63 1ia1A1 ILE 122 HB -0.49 0.07 0.05 -0.04 1.89 1.47 1ia1A1 ILE 122 HG12 -0.81 -0.09 -0.04 -0.04 1.49 0.50 1ia1A1 ILE 122 HG13 -0.16 0.03 -0.12 -0.04 1.21 0.93 1ia1A1 ILE 122 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 1ia1A1 ILE 122 HD13 -1.11 -0.01 -0.08 -0.04 0.88 -0.37 1ia1A1 ASN 123 H 0.04 0.32 -0.43 -0.55 8.53 7.92 1ia1A1 ASN 123 HA 0.07 0.22 0.85 -0.75 4.76 5.14 1ia1A1 ASN 123 HB2 0.04 0.06 0.08 -0.04 2.88 3.02 1ia1A1 ASN 123 HB3 0.04 -0.05 0.18 -0.04 2.79 2.91 1ia1A1 ASN 123 HD21 0.06 -0.00 0.02 -0.04 7.03 7.07 1ia1A1 ASN 123 HD22 0.05 0.03 0.07 -0.04 7.74 7.84 1ia1A1 ASN 124 H 0.05 0.50 -0.37 -0.55 8.53 8.17 1ia1A1 ASN 124 HA 0.03 0.05 0.74 -0.75 4.76 4.82 1ia1A1 ASN 124 HB2 0.03 -0.01 0.07 -0.04 2.88 2.93 1ia1A1 ASN 124 HB3 0.05 0.15 0.20 -0.04 2.79 3.14 1ia1A1 ASN 124 HD21 0.02 -0.04 0.02 -0.04 7.03 7.00 1ia1A1 ASN 124 HD22 0.02 -0.00 0.02 -0.04 7.74 7.74 1ia1A1 SER 125 H 0.02 0.13 0.11 -0.55 8.46 8.18 1ia1A1 SER 125 HA 0.01 0.23 0.36 -0.75 4.49 4.33 1ia1A1 SER 125 HB2 -0.02 0.05 0.10 -0.04 3.95 4.04 1ia1A1 SER 125 HB3 -0.01 0.02 0.08 -0.04 3.93 3.98 1ia1A1 LEU 126 H 0.03 -0.07 -0.44 -0.55 8.37 7.34 1ia1A1 LEU 126 HA 0.03 0.13 0.40 -0.75 4.35 4.16 1ia1A1 LEU 126 HB2 0.04 -0.09 -0.05 -0.04 1.64 1.49 1ia1A1 LEU 126 HB3 0.04 0.13 -0.07 -0.04 1.64 1.70 1ia1A1 LEU 126 HG 0.02 -0.11 -0.02 -0.04 1.64 1.49 1ia1A1 LEU 126 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.83 1ia1A1 LEU 126 HD23 0.02 0.06 -0.06 -0.04 0.89 0.88 1ia1A1 VAL 127 H 0.08 0.37 -0.25 -0.55 8.24 7.89 1ia1A1 VAL 127 HA 0.13 0.10 0.62 -0.75 4.13 4.23 1ia1A1 VAL 127 HB 0.16 0.20 0.14 -0.04 2.12 2.58 1ia1A1 VAL 127 HG13 0.13 -0.04 -0.17 -0.04 0.97 0.86 1ia1A1 VAL 127 HG23 0.08 -0.05 -0.07 -0.04 0.95 0.86 1ia1A1 SER 128 H 0.20 0.48 0.49 -0.55 8.46 9.08 1ia1A1 SER 128 HA 0.06 0.20 0.90 -0.75 4.49 4.89 1ia1A1 SER 128 HB2 -0.07 -0.07 0.14 -0.04 3.95 3.91 1ia1A1 SER 128 HB3 0.07 0.09 0.05 -0.04 3.93 4.09 1ia1A1 HIS 129 H 0.30 0.30 0.35 -0.55 8.41 8.82 1ia1A1 HIS 129 HA 0.32 0.37 1.15 -0.75 4.63 5.72 1ia1A1 HIS 129 HB2 0.06 -0.06 0.01 -0.04 3.26 3.23 1ia1A1 HIS 129 HB3 -0.11 0.00 -0.05 -0.04 3.20 2.99 1ia1A1 HIS 129 HD2 -0.01 -0.03 -0.06 -0.04 6.97 6.82 1ia1A1 HIS 129 HE1 0.16 0.00 -0.04 -0.04 7.75 7.83 1ia1A1 LEU 130 H 0.19 0.58 0.34 -0.55 8.37 8.94 1ia1A1 LEU 130 HA -0.05 0.18 1.04 -0.75 4.35 4.76 1ia1A1 LEU 130 HB2 -0.22 -0.08 0.04 -0.04 1.64 1.33 1ia1A1 LEU 130 HB3 -0.32 0.00 -0.09 -0.04 1.64 1.19 1ia1A1 LEU 130 HG -1.43 0.05 -0.25 -0.04 1.64 -0.03 1ia1A1 LEU 130 HD13 -1.50 -0.01 -0.19 -0.04 0.93 -0.81 1ia1A1 LEU 130 HD23 -0.82 0.04 -0.24 -0.04 0.89 -0.18 1ia1A1 LEU 131 H 0.10 0.96 0.34 -0.55 8.37 9.23 1ia1A1 LEU 131 HA 0.18 0.32 0.98 -0.75 4.35 5.07 1ia1A1 LEU 131 HB2 0.19 0.03 0.24 -0.04 1.64 2.06 1ia1A1 LEU 131 HB3 0.23 -0.05 0.07 -0.04 1.64 1.85 1ia1A1 LEU 131 HG -0.06 0.00 -0.17 -0.04 1.64 1.37 1ia1A1 LEU 131 HD13 0.25 0.02 -0.10 -0.04 0.93 1.05 1ia1A1 LEU 131 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.79 1ia1A1 ILE 132 H 0.27 0.41 0.08 -0.55 8.25 8.45 1ia1A1 ILE 132 HA 0.07 0.29 1.02 -0.75 4.18 4.80 1ia1A1 ILE 132 HB 0.24 -0.03 -0.04 -0.04 1.89 2.02 1ia1A1 ILE 132 HG12 -0.13 0.02 -0.25 -0.04 1.49 1.09 1ia1A1 ILE 132 HG13 -0.09 -0.09 -0.46 -0.04 1.21 0.53 1ia1A1 ILE 132 HG23 -0.04 -0.01 -0.36 -0.04 0.93 0.48 1ia1A1 ILE 132 HD13 -0.78 0.00 -0.19 -0.04 0.88 -0.12 1ia1A1 THR 133 H 0.09 0.77 0.42 -0.55 8.28 9.02 1ia1A1 THR 133 HA 0.10 0.16 0.75 -0.75 4.39 4.64 1ia1A1 THR 133 HB -0.01 -0.10 0.20 -0.04 4.32 4.37 1ia1A1 THR 133 HG23 -0.15 -0.02 -0.24 -0.04 1.22 0.77 1ia1A1 GLU 134 H 0.01 0.70 0.36 -0.55 8.60 9.13 1ia1A1 GLU 134 HA -0.02 0.18 0.80 -0.75 4.29 4.49 1ia1A1 GLU 134 HB2 0.03 -0.03 0.21 -0.04 2.09 2.25 1ia1A1 GLU 134 HB3 0.04 -0.00 0.02 -0.04 1.99 2.01 1ia1A1 GLU 134 HG2 0.12 -0.01 -0.14 -0.04 2.34 2.27 1ia1A1 GLU 134 HG3 0.17 0.12 -0.06 -0.04 2.34 2.53 1ia1A1 ILE 135 H -0.14 0.70 0.40 -0.55 8.25 8.66 1ia1A1 ILE 135 HA -0.07 0.18 0.87 -0.75 4.18 4.41 1ia1A1 ILE 135 HB -0.49 -0.04 -0.14 -0.04 1.89 1.18 1ia1A1 ILE 135 HG12 -0.61 -0.04 -0.22 -0.04 1.49 0.58 1ia1A1 ILE 135 HG13 -0.41 0.10 -0.22 -0.04 1.21 0.64 1ia1A1 ILE 135 HG23 -0.41 -0.00 -0.18 -0.04 0.93 0.30 1ia1A1 ILE 135 HD13 -1.51 -0.02 -0.25 -0.04 0.88 -0.95 1ia1A1 GLU 136 H 0.05 0.78 0.46 -0.55 8.60 9.35 1ia1A1 GLU 136 HA 0.05 0.13 0.90 -0.75 4.29 4.62 1ia1A1 GLU 136 HB2 0.01 0.03 0.11 -0.04 2.09 2.21 1ia1A1 GLU 136 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 1ia1A1 GLU 136 HG2 0.02 0.01 -0.02 -0.04 2.34 2.30 1ia1A1 GLU 136 HG3 0.01 -0.04 -0.55 -0.04 2.34 1.71 1ia1A1 HIS 137 H 0.11 0.34 0.21 -0.55 8.41 8.52 1ia1A1 HIS 137 HA -0.11 0.33 0.57 -0.75 4.63 4.66 1ia1A1 HIS 137 HB2 -0.02 0.02 -0.17 -0.04 3.26 3.06 1ia1A1 HIS 137 HB3 -0.01 -0.04 -0.13 -0.04 3.20 2.98 1ia1A1 HIS 137 HD2 -1.58 -0.04 -0.11 -0.04 6.97 5.20 1ia1A1 HIS 137 HE1 -0.11 0.04 -0.05 -0.04 7.75 7.59 1ia1A1 PRO 138 HA -0.03 0.10 0.49 -0.51 4.44 4.49 1ia1A1 PRO 138 HB2 -0.08 0.03 0.02 -0.04 2.28 2.21 1ia1A1 PRO 138 HB3 -0.11 0.03 0.10 -0.04 2.02 2.01 1ia1A1 PRO 138 HG2 -0.38 -0.00 0.06 -0.04 2.03 1.67 1ia1A1 PRO 138 HG3 -0.29 0.06 0.08 -0.04 2.03 1.84 1ia1A1 PRO 138 HD2 -1.33 0.06 0.18 -0.04 3.68 2.55 1ia1A1 PRO 138 HD3 -0.35 0.30 0.18 -0.04 3.65 3.75 1ia1A1 SER 139 H 0.64 0.09 -0.40 -0.55 8.46 8.24 1ia1A1 SER 139 HA 0.07 0.17 0.66 -0.75 4.49 4.63 1ia1A1 SER 139 HB2 0.07 0.00 -0.21 -0.04 3.95 3.77 1ia1A1 SER 139 HB3 0.16 -0.03 0.04 -0.04 3.93 4.07 1ia1A1 PRO 140 HA -0.04 0.04 0.42 -0.51 4.44 4.35 1ia1A1 PRO 140 HB2 0.06 0.00 0.05 -0.04 2.28 2.35 1ia1A1 PRO 140 HB3 0.07 0.10 0.15 -0.04 2.02 2.31 1ia1A1 PRO 140 HG2 0.04 -0.02 0.09 -0.04 2.03 2.10 1ia1A1 PRO 140 HG3 0.05 0.11 0.10 -0.04 2.03 2.25 1ia1A1 PRO 140 HD2 0.06 0.15 0.07 -0.04 3.68 3.91 1ia1A1 PRO 140 HD3 0.10 0.39 -0.32 -0.04 3.65 3.78 1ia1A1 GLU 141 H 0.02 0.17 -0.33 -0.55 8.60 7.92 1ia1A1 GLU 141 HA 0.02 0.14 0.54 -0.75 4.29 4.23 1ia1A1 GLU 141 HB2 0.02 0.03 0.11 -0.04 2.09 2.20 1ia1A1 GLU 141 HB3 0.02 -0.01 0.05 -0.04 1.99 2.01 1ia1A1 GLU 141 HG2 0.01 0.02 0.11 -0.04 2.34 2.44 1ia1A1 GLU 141 HG3 0.01 0.01 0.05 -0.04 2.34 2.38 1ia1A1 SER 142 H -0.04 -0.03 -0.19 -0.55 8.46 7.65 1ia1A1 SER 142 HA -0.03 0.04 0.28 -0.75 4.49 4.04 1ia1A1 SER 142 HB2 -0.02 -0.07 0.15 -0.04 3.95 3.97 1ia1A1 SER 142 HB3 -0.00 0.08 0.12 -0.04 3.93 4.09 1ia1A1 ILE 143 H -0.07 0.22 0.14 -0.55 8.25 7.99 1ia1A1 ILE 143 HA -0.08 0.09 0.80 -0.75 4.18 4.23 1ia1A1 ILE 143 HB 0.02 0.06 0.19 -0.04 1.89 2.13 1ia1A1 ILE 143 HG12 -0.06 0.02 -0.02 -0.04 1.49 1.39 1ia1A1 ILE 143 HG13 -0.30 -0.05 -0.17 -0.04 1.21 0.64 1ia1A1 ILE 143 HG23 0.13 0.01 -0.09 -0.04 0.93 0.94 1ia1A1 ILE 143 HD13 -0.57 -0.02 -0.02 -0.04 0.88 0.22 1ia1A1 GLU 144 H -0.21 0.17 0.15 -0.55 8.60 8.17 1ia1A1 GLU 144 HA -0.14 0.05 0.51 -0.75 4.29 3.96 1ia1A1 GLU 144 HB2 -0.79 -0.01 0.11 -0.04 2.09 1.36 1ia1A1 GLU 144 HB3 -0.43 -0.02 0.05 -0.04 1.99 1.56 1ia1A1 GLU 144 HG2 -0.18 0.06 0.02 -0.04 2.34 2.20 1ia1A1 GLU 144 HG3 -0.13 -0.01 -0.01 -0.04 2.34 2.15 1ia1A1 MET 145 H 0.01 0.27 0.28 -0.55 8.47 8.49 1ia1A1 MET 145 HA 0.20 0.03 0.54 -0.75 4.52 4.54 1ia1A1 MET 145 HB2 -0.26 0.01 0.30 -0.04 2.15 2.15 1ia1A1 MET 145 HB3 -0.11 0.15 0.10 -0.04 2.03 2.12 1ia1A1 MET 145 HG2 0.04 0.15 -0.06 -0.04 2.63 2.73 1ia1A1 MET 145 HG3 -0.28 -0.05 -0.05 -0.04 2.56 2.14 1ia1A1 MET 145 HE3 0.19 0.02 -0.01 -0.04 2.10 2.26 1ia1A1 ASP 146 H -0.05 0.39 0.44 -0.55 8.40 8.64 1ia1A1 ASP 146 HA 0.14 0.23 0.86 -0.75 4.63 5.10 1ia1A1 ASP 146 HB2 -0.01 0.05 0.14 -0.04 2.71 2.84 1ia1A1 ASP 146 HB3 0.04 0.04 -0.06 -0.04 2.70 2.67 1ia1A1 THR 147 H -0.51 0.27 0.22 -0.55 8.28 7.72 1ia1A1 THR 147 HA -0.09 0.16 0.80 -0.75 4.39 4.51 1ia1A1 THR 147 HB -0.21 -0.08 0.09 -0.04 4.32 4.07 1ia1A1 THR 147 HG23 -0.07 0.02 -0.07 -0.04 1.22 1.06 1ia1A1 PHE 148 H 0.09 0.26 0.18 -0.55 8.34 8.32 1ia1A1 PHE 148 HA -0.05 0.19 1.00 -0.75 4.62 5.01 1ia1A1 PHE 148 HB2 -0.03 -0.05 -0.08 -0.04 3.15 2.95 1ia1A1 PHE 148 HB3 -0.05 0.31 -0.02 -0.04 3.06 3.26 1ia1A1 PHE 148 HD2 -0.01 0.08 -0.34 -0.04 7.28 6.97 1ia1A1 PHE 148 HE2 0.02 0.01 -0.18 -0.04 7.38 7.19 1ia1A1 PHE 148 HZ 0.02 0.11 -0.12 -0.04 7.32 7.30 1ia1A1 LEU 149 H -0.05 0.65 0.28 -0.55 8.37 8.69 1ia1A1 LEU 149 HA -0.22 0.00 0.59 -0.75 4.35 3.96 1ia1A1 LEU 149 HB2 -0.46 0.04 0.06 -0.04 1.64 1.24 1ia1A1 LEU 149 HB3 -1.30 -0.02 -0.10 -0.04 1.64 0.18 1ia1A1 LEU 149 HG -0.36 0.10 -0.05 -0.04 1.64 1.28 1ia1A1 LEU 149 HD13 -0.95 -0.00 -0.17 -0.04 0.93 -0.23 1ia1A1 LEU 149 HD23 -0.65 -0.01 -0.16 -0.04 0.89 0.02 1ia1A1 LYS 150 H -0.00 0.17 -0.05 -0.55 8.42 7.98 1ia1A1 LYS 150 HA 0.02 0.19 0.70 -0.75 4.32 4.48 1ia1A1 LYS 150 HB2 0.07 0.02 0.12 -0.04 1.87 2.04 1ia1A1 LYS 150 HB3 0.04 0.04 0.04 -0.04 1.79 1.88 1ia1A1 LYS 150 HG2 0.06 0.02 -0.05 -0.04 1.46 1.45 1ia1A1 LYS 150 HG3 0.10 -0.00 0.15 -0.04 1.46 1.67 1ia1A1 LYS 150 HD2 0.05 0.01 0.01 -0.04 1.69 1.71 1ia1A1 LYS 150 HD3 0.06 -0.04 0.00 -0.04 1.68 1.66 1ia1A1 LYS 150 HE2 0.08 0.03 0.05 -0.04 2.99 3.11 1ia1A1 LYS 150 HE3 0.06 0.03 0.03 -0.04 2.99 3.07 1ia1A1 PHE 151 H 0.06 0.21 -0.17 -0.55 8.34 7.90 1ia1A1 PHE 151 HA -0.06 0.30 0.91 -0.75 4.62 5.01 1ia1A1 PHE 151 HB2 -0.25 -0.04 -0.06 -0.04 3.15 2.76 1ia1A1 PHE 151 HB3 -0.32 0.07 -0.21 -0.04 3.06 2.56 1ia1A1 PHE 151 HD2 -0.31 0.08 -0.27 -0.04 7.28 6.73 1ia1A1 PHE 151 HE2 -0.23 0.00 -0.30 -0.04 7.38 6.81 1ia1A1 PHE 151 HZ -0.39 -0.04 -0.17 -0.04 7.32 6.69 1ia1A1 PRO 152 HA 0.10 0.07 0.43 -0.51 4.44 4.52 1ia1A1 PRO 152 HB2 0.13 -0.00 0.14 -0.04 2.28 2.50 1ia1A1 PRO 152 HB3 0.09 0.06 0.02 -0.04 2.02 2.15 1ia1A1 PRO 152 HG2 0.28 0.06 0.03 -0.04 2.03 2.36 1ia1A1 PRO 152 HG3 0.12 0.09 0.02 -0.04 2.03 2.22 1ia1A1 PRO 152 HD2 -0.03 0.12 0.04 -0.04 3.68 3.77 1ia1A1 PRO 152 HD3 0.10 0.26 0.13 -0.04 3.65 4.10 1ia1A1 LEU 153 H 0.05 0.48 0.10 -0.55 8.37 8.45 1ia1A1 LEU 153 HA 0.16 0.08 0.27 -0.75 4.35 4.11 1ia1A1 LEU 153 HB2 -0.02 0.03 0.05 -0.04 1.64 1.66 1ia1A1 LEU 153 HB3 -0.10 0.02 0.04 -0.04 1.64 1.56 1ia1A1 LEU 153 HG -0.15 0.03 -0.19 -0.04 1.64 1.29 1ia1A1 LEU 153 HD13 -0.42 0.00 -0.08 -0.04 0.93 0.39 1ia1A1 LEU 153 HD23 -0.88 0.00 -0.20 -0.04 0.89 -0.22 1ia1A1 GLU 154 H 0.13 0.04 -0.37 -0.55 8.60 7.85 1ia1A1 GLU 154 HA 0.16 0.14 0.50 -0.75 4.29 4.33 1ia1A1 GLU 154 HB2 0.08 0.04 0.09 -0.04 2.09 2.25 1ia1A1 GLU 154 HB3 0.09 -0.00 0.09 -0.04 1.99 2.13 1ia1A1 GLU 154 HG2 0.07 0.04 -0.04 -0.04 2.34 2.37 1ia1A1 GLU 154 HG3 0.06 0.01 0.01 -0.04 2.34 2.37 1ia1A1 SER 155 H 0.22 0.43 -0.33 -0.55 8.46 8.23 1ia1A1 SER 155 HA 0.00 0.10 0.70 -0.75 4.49 4.54 1ia1A1 SER 155 HB2 0.09 0.19 0.05 -0.04 3.95 4.24 1ia1A1 SER 155 HB3 -0.20 -0.02 0.13 -0.04 3.93 3.81 1ia1A1 TRP 156 H 0.38 0.48 -0.26 -0.55 7.97 8.03 1ia1A1 TRP 156 HA 0.11 0.16 0.95 -0.75 4.62 5.08 1ia1A1 TRP 156 HB2 0.16 -0.01 -0.02 -0.04 3.23 3.31 1ia1A1 TRP 156 HB3 0.38 -0.04 -0.13 -0.04 3.23 3.40 1ia1A1 TRP 156 HD1 -0.04 0.12 -0.26 -0.04 7.22 7.00 1ia1A1 TRP 156 HE1 -0.12 0.03 -0.15 -0.04 10.20 9.93 1ia1A1 TRP 156 HE3 0.13 -0.05 -0.61 -0.04 7.59 7.02 1ia1A1 TRP 156 HZ2 -0.13 0.15 -0.09 -0.04 7.44 7.33 1ia1A1 TRP 156 HZ3 -0.03 0.13 -0.39 -0.04 7.13 6.79 1ia1A1 TRP 156 HH2 -0.06 0.07 -0.45 -0.04 7.19 6.71 1ia1A1 THR 157 H 0.38 0.86 0.32 -0.55 8.28 9.28 1ia1A1 THR 157 HA 0.17 0.18 0.98 -0.75 4.39 4.98 1ia1A1 THR 157 HB 0.06 -0.04 -0.04 -0.04 4.32 4.27 1ia1A1 THR 157 HG23 -0.01 0.03 -0.17 -0.04 1.22 1.02 1ia1A1 LYS 158 H -0.29 0.15 0.13 -0.55 8.42 7.86 1ia1A1 LYS 158 HA -1.02 0.13 0.61 -0.75 4.32 3.28 1ia1A1 LYS 158 HB2 -2.33 -0.02 0.06 -0.04 1.87 -0.47 1ia1A1 LYS 158 HB3 -0.65 -0.03 0.15 -0.04 1.79 1.22 1ia1A1 LYS 158 HG2 -0.50 0.22 -0.16 -0.04 1.46 0.98 1ia1A1 LYS 158 HG3 -1.11 -0.03 0.02 -0.04 1.46 0.30 1ia1A1 LYS 158 HD2 -0.35 -0.03 -0.02 -0.04 1.69 1.25 1ia1A1 LYS 158 HD3 -0.25 -0.00 -0.03 -0.04 1.68 1.35 1ia1A1 LYS 158 HE2 -0.13 -0.00 -0.03 -0.04 2.99 2.78 1ia1A1 LYS 158 HE3 -0.17 -0.01 -0.03 -0.04 2.99 2.74 1ia1A1 GLN 159 H -0.24 0.63 0.46 -0.55 8.47 8.77 1ia1A1 GLN 159 HA -0.08 0.10 0.63 -0.75 4.36 4.26 1ia1A1 GLN 159 HB2 -0.03 -0.00 0.06 -0.04 2.15 2.14 1ia1A1 GLN 159 HB3 0.00 -0.04 0.07 -0.04 2.02 2.01 1ia1A1 GLN 159 HG2 0.03 0.04 0.02 -0.04 2.40 2.45 1ia1A1 GLN 159 HG3 0.07 -0.01 -0.09 -0.04 2.39 2.32 1ia1A1 GLN 159 HE21 0.01 -0.01 -0.09 -0.04 6.97 6.84 1ia1A1 GLN 159 HE22 0.05 0.03 -0.06 -0.04 7.69 7.67 1ia1A1 PRO 160 HA -0.05 0.14 0.51 -0.51 4.44 4.53 1ia1A1 PRO 160 HB2 -0.00 -0.18 -0.02 -0.04 2.28 2.03 1ia1A1 PRO 160 HB3 -0.02 0.09 0.15 -0.04 2.02 2.20 1ia1A1 PRO 160 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1ia1A1 PRO 160 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 1ia1A1 PRO 160 HD2 -0.01 0.09 0.23 -0.04 3.68 3.95 1ia1A1 PRO 160 HD3 -0.04 0.24 0.23 -0.04 3.65 4.05 1ia1A1 LYS 161 H -0.01 0.19 0.20 -0.55 8.42 8.24 1ia1A1 LYS 161 HA 0.02 0.12 0.33 -0.75 4.32 4.04 1ia1A1 LYS 161 HB2 0.00 0.04 0.16 -0.04 1.87 2.04 1ia1A1 LYS 161 HB3 0.01 -0.00 0.07 -0.04 1.79 1.83 1ia1A1 LYS 161 HG2 0.05 -0.03 -0.04 -0.04 1.46 1.40 1ia1A1 LYS 161 HG3 0.05 0.04 0.07 -0.04 1.46 1.58 1ia1A1 LYS 161 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1ia1A1 LYS 161 HD3 0.02 0.00 -0.02 -0.04 1.68 1.65 1ia1A1 LYS 161 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.98 1ia1A1 LYS 161 HE3 0.06 -0.02 -0.07 -0.04 2.99 2.92 1ia1A1 SER 162 H 0.02 0.07 -0.24 -0.55 8.46 7.77 1ia1A1 SER 162 HA 0.04 0.10 0.40 -0.75 4.49 4.27 1ia1A1 SER 162 HB2 0.03 0.07 -0.03 -0.04 3.95 3.98 1ia1A1 SER 162 HB3 0.02 0.01 0.06 -0.04 3.93 3.98 1ia1A1 GLU 163 H 0.04 0.30 -0.27 -0.55 8.60 8.12 1ia1A1 GLU 163 HA 0.08 0.10 0.55 -0.75 4.29 4.27 1ia1A1 GLU 163 HB2 0.04 0.12 0.05 -0.04 2.09 2.27 1ia1A1 GLU 163 HB3 0.10 0.03 -0.05 -0.04 1.99 2.03 1ia1A1 GLU 163 HG2 0.04 -0.09 0.01 -0.04 2.34 2.25 1ia1A1 GLU 163 HG3 0.04 0.02 0.03 -0.04 2.34 2.39 1ia1A1 LEU 164 H 0.06 0.26 -0.17 -0.55 8.37 7.98 1ia1A1 LEU 164 HA 0.13 0.06 0.41 -0.75 4.35 4.19 1ia1A1 LEU 164 HB2 0.08 -0.05 -0.03 -0.04 1.64 1.60 1ia1A1 LEU 164 HB3 0.09 0.08 0.10 -0.04 1.64 1.86 1ia1A1 LEU 164 HG 0.16 0.05 -0.34 -0.04 1.64 1.47 1ia1A1 LEU 164 HD13 0.17 -0.01 -0.15 -0.04 0.93 0.91 1ia1A1 LEU 164 HD23 0.16 -0.03 -0.28 -0.04 0.89 0.69 1ia1A1 GLN 165 H 0.09 0.59 -0.12 -0.55 8.47 8.48 1ia1A1 GLN 165 HA 0.10 0.05 0.24 -0.75 4.36 4.00 1ia1A1 GLN 165 HB2 0.07 -0.03 0.06 -0.04 2.15 2.20 1ia1A1 GLN 165 HB3 0.06 0.03 0.09 -0.04 2.02 2.16 1ia1A1 GLN 165 HG2 0.04 -0.08 -0.05 -0.04 2.40 2.28 1ia1A1 GLN 165 HG3 0.05 0.09 -0.16 -0.04 2.39 2.33 1ia1A1 GLN 165 HE21 0.06 0.49 -0.06 -0.04 6.97 7.42 1ia1A1 GLN 165 HE22 0.06 0.21 -0.03 -0.04 7.69 7.89 1ia1A1 LYS 166 H 0.09 0.36 -0.31 -0.55 8.42 8.00 1ia1A1 LYS 166 HA 0.05 0.02 0.44 -0.75 4.32 4.08 1ia1A1 LYS 166 HB2 0.10 0.10 0.15 -0.04 1.87 2.18 1ia1A1 LYS 166 HB3 0.07 -0.04 0.01 -0.04 1.79 1.79 1ia1A1 LYS 166 HG2 0.04 -0.05 0.04 -0.04 1.46 1.45 1ia1A1 LYS 166 HG3 0.05 0.05 0.09 -0.04 1.46 1.61 1ia1A1 LYS 166 HD2 0.04 -0.07 -0.02 -0.04 1.69 1.59 1ia1A1 LYS 166 HD3 0.05 0.01 -0.08 -0.04 1.68 1.62 1ia1A1 LYS 166 HE2 0.06 0.04 -0.00 -0.04 2.99 3.05 1ia1A1 LYS 166 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.96 1ia1A1 PHE 167 H 0.24 0.36 -0.32 -0.55 8.34 8.07 1ia1A1 PHE 167 HA 0.01 0.01 0.36 -0.75 4.62 4.25 1ia1A1 PHE 167 HB2 0.05 0.01 0.09 -0.04 3.15 3.26 1ia1A1 PHE 167 HB3 0.07 0.04 0.13 -0.04 3.06 3.25 1ia1A1 PHE 167 HD2 -0.03 0.01 -0.18 -0.04 7.28 7.03 1ia1A1 PHE 167 HE2 -0.27 -0.00 -0.10 -0.04 7.38 6.97 1ia1A1 PHE 167 HZ -0.14 -0.02 -0.09 -0.04 7.32 7.02 1ia1A1 VAL 168 H 0.21 0.47 -0.15 -0.55 8.24 8.22 1ia1A1 VAL 168 HA 0.08 0.12 0.51 -0.75 4.13 4.08 1ia1A1 VAL 168 HB 0.04 -0.09 0.02 -0.04 2.12 2.06 1ia1A1 VAL 168 HG13 0.23 -0.01 -0.11 -0.04 0.97 1.05 1ia1A1 VAL 168 HG23 0.13 0.04 -0.21 -0.04 0.95 0.87 1ia1A1 GLY 169 H 0.05 0.39 -0.37 -0.55 8.43 7.95 1ia1A1 GLY 169 HA2 0.01 0.04 0.27 -0.51 4.01 3.81 1ia1A1 GLY 169 HA3 -0.01 -0.04 0.33 -0.51 4.01 3.78 1ia1A1 ASP 170 H -0.00 0.15 0.19 -0.55 8.40 8.19 1ia1A1 ASP 170 HA 0.01 0.04 0.41 -0.75 4.63 4.34 1ia1A1 ASP 170 HB2 -0.01 0.06 0.11 -0.04 2.71 2.83 1ia1A1 ASP 170 HB3 0.00 -0.03 -0.22 -0.04 2.70 2.40 1ia1A1 THR 171 H 0.01 0.27 -0.21 -0.55 8.28 7.80 1ia1A1 THR 171 HA 0.02 -0.09 0.38 -0.75 4.39 3.95 1ia1A1 THR 171 HB 0.05 -0.02 -0.18 -0.04 4.32 4.13 1ia1A1 THR 171 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.11 1ia1A1 VAL 172 H 0.05 0.05 0.15 -0.55 8.24 7.95 1ia1A1 VAL 172 HA 0.05 0.08 0.46 -0.75 4.13 3.97 1ia1A1 VAL 172 HB 0.06 -0.05 0.13 -0.04 2.12 2.22 1ia1A1 VAL 172 HG13 0.05 -0.02 -0.14 -0.04 0.97 0.81 1ia1A1 VAL 172 HG23 0.03 0.02 0.04 -0.04 0.95 1.01 1ia1A1 LEU 173 H 0.07 0.21 0.06 -0.55 8.37 8.17 1ia1A1 LEU 173 HA 0.19 0.10 0.83 -0.75 4.35 4.72 1ia1A1 LEU 173 HB2 0.10 -0.02 0.12 -0.04 1.64 1.81 1ia1A1 LEU 173 HB3 0.17 -0.02 -0.01 -0.04 1.64 1.74 1ia1A1 LEU 173 HG 0.12 0.26 -0.36 -0.04 1.64 1.62 1ia1A1 LEU 173 HD13 0.13 -0.01 -0.17 -0.04 0.93 0.84 1ia1A1 LEU 173 HD23 0.17 0.02 -0.21 -0.04 0.89 0.83 1ia1A1 GLU 174 H 0.14 0.15 0.01 -0.55 8.60 8.36 1ia1A1 GLU 174 HA 0.01 0.09 0.60 -0.75 4.29 4.24 1ia1A1 GLU 174 HB2 0.02 -0.04 0.04 -0.04 2.09 2.08 1ia1A1 GLU 174 HB3 -0.05 0.09 -0.03 -0.04 1.99 1.96 1ia1A1 GLU 174 HG2 0.01 0.03 -0.00 -0.04 2.34 2.34 1ia1A1 GLU 174 HG3 0.04 -0.03 -0.11 -0.04 2.34 2.21 1ia1A1 ASP 175 H -0.05 0.16 0.17 -0.55 8.40 8.13 1ia1A1 ASP 175 HA -0.11 0.11 0.82 -0.75 4.63 4.70 1ia1A1 ASP 175 HB2 -0.05 0.01 0.08 -0.04 2.71 2.71 1ia1A1 ASP 175 HB3 -0.06 0.01 0.05 -0.04 2.70 2.66 1ia1A1 ASP 176 H -0.16 0.14 0.16 -0.55 8.40 7.99 1ia1A1 ASP 176 HA -0.17 0.08 0.30 -0.75 4.63 4.08 1ia1A1 ASP 176 HB2 -0.09 0.08 -0.16 -0.04 2.71 2.49 1ia1A1 ASP 176 HB3 -0.09 0.01 0.10 -0.04 2.70 2.68 1ia1A1 ILE 177 H -0.44 0.32 -0.05 -0.55 8.25 7.53 1ia1A1 ILE 177 HA -0.26 0.06 0.45 -0.75 4.18 3.68 1ia1A1 ILE 177 HB -1.50 -0.06 0.00 -0.04 1.89 0.29 1ia1A1 ILE 177 HG12 -0.21 0.00 -0.15 -0.04 1.49 1.09 1ia1A1 ILE 177 HG13 -0.38 0.02 -0.32 -0.04 1.21 0.48 1ia1A1 ILE 177 HG23 -0.28 -0.01 -0.16 -0.04 0.93 0.44 1ia1A1 ILE 177 HD13 -0.26 -0.02 -0.11 -0.04 0.88 0.45 1ia1A1 LYS 178 H -0.14 0.17 0.25 -0.55 8.42 8.15 1ia1A1 LYS 178 HA -0.04 0.40 1.04 -0.75 4.32 4.96 1ia1A1 LYS 178 HB2 -0.07 0.05 -0.02 -0.04 1.87 1.79 1ia1A1 LYS 178 HB3 -0.05 -0.07 0.14 -0.04 1.79 1.77 1ia1A1 LYS 178 HG2 -0.04 -0.07 -0.04 -0.04 1.46 1.27 1ia1A1 LYS 178 HG3 -0.01 -0.02 -0.17 -0.04 1.46 1.21 1ia1A1 LYS 178 HD2 -0.01 0.13 -0.42 -0.04 1.69 1.35 1ia1A1 LYS 178 HD3 -0.04 -0.08 -0.24 -0.04 1.68 1.28 1ia1A1 LYS 178 HE2 -0.05 -0.09 -0.06 -0.04 2.99 2.74 1ia1A1 LYS 178 HE3 -0.06 0.21 0.01 -0.04 2.99 3.11 1ia1A1 GLU 179 H 0.12 0.77 0.09 -0.55 8.60 9.03 1ia1A1 GLU 179 HA 0.09 0.08 0.67 -0.75 4.29 4.37 1ia1A1 GLU 179 HB2 0.28 -0.01 0.06 -0.04 2.09 2.39 1ia1A1 GLU 179 HB3 0.17 0.00 0.07 -0.04 1.99 2.20 1ia1A1 GLU 179 HG2 0.10 0.13 0.12 -0.04 2.34 2.66 1ia1A1 GLU 179 HG3 0.17 0.03 -0.37 -0.04 2.34 2.13 1ia1A1 GLY 180 H 0.06 0.14 0.10 -0.55 8.43 8.18 1ia1A1 GLY 180 HA2 0.03 0.06 0.38 -0.51 4.01 3.96 1ia1A1 GLY 180 HA3 0.09 0.03 0.55 -0.51 4.01 4.18 1ia1A1 ASP 181 H -0.13 0.12 0.24 -0.55 8.40 8.07 1ia1A1 ASP 181 HA -0.19 0.17 0.53 -0.75 4.63 4.39 1ia1A1 ASP 181 HB2 -0.54 0.00 0.12 -0.04 2.71 2.25 1ia1A1 ASP 181 HB3 -0.69 -0.02 0.16 -0.04 2.70 2.11 1ia1A1 PHE 182 H 0.06 0.31 -0.08 -0.55 8.34 8.07 1ia1A1 PHE 182 HA 0.00 0.36 0.79 -0.75 4.62 5.02 1ia1A1 PHE 182 HB2 0.05 0.02 0.09 -0.04 3.15 3.27 1ia1A1 PHE 182 HB3 -0.04 -0.01 -0.07 -0.04 3.06 2.91 1ia1A1 PHE 182 HD2 0.02 0.12 -0.03 -0.04 7.28 7.35 1ia1A1 PHE 182 HE2 0.11 -0.00 -0.05 -0.04 7.38 7.41 1ia1A1 PHE 182 HZ 0.20 0.10 -0.03 -0.04 7.32 7.55 1ia1A1 THR 183 H 0.12 0.58 0.37 -0.55 8.28 8.80 1ia1A1 THR 183 HA -0.03 0.37 0.88 -0.75 4.39 4.86 1ia1A1 THR 183 HB -0.02 -0.08 0.05 -0.04 4.32 4.23 1ia1A1 THR 183 HG23 -0.09 0.01 -0.14 -0.04 1.22 0.96 1ia1A1 TYR 184 H -0.36 0.63 0.24 -0.55 8.29 8.24 1ia1A1 TYR 184 HA -0.15 0.39 0.79 -0.75 4.56 4.84 1ia1A1 TYR 184 HB2 -0.26 0.00 -0.11 -0.04 3.06 2.65 1ia1A1 TYR 184 HB3 -0.22 -0.01 -0.16 -0.04 2.98 2.55 1ia1A1 TYR 184 HD2 -0.32 0.02 -0.36 -0.04 7.15 6.45 1ia1A1 TYR 184 HE2 -0.05 -0.00 -0.21 -0.04 6.85 6.54 1ia1A1 ASN 185 H -0.07 0.53 0.30 -0.55 8.53 8.74 1ia1A1 ASN 185 HA -0.39 0.09 0.80 -0.75 4.76 4.51 1ia1A1 ASN 185 HB2 -0.07 0.03 0.05 -0.04 2.88 2.86 1ia1A1 ASN 185 HB3 -0.09 0.13 0.04 -0.04 2.79 2.84 1ia1A1 ASN 185 HD21 -0.09 -0.01 -0.09 -0.04 7.03 6.80 1ia1A1 ASN 185 HD22 -0.07 0.08 -0.18 -0.04 7.74 7.53 1ia1A1 TYR 186 H -0.29 0.18 0.17 -0.55 8.29 7.80 1ia1A1 TYR 186 HA -0.05 0.08 0.62 -0.75 4.56 4.45 1ia1A1 TYR 186 HB2 -0.09 0.01 0.06 -0.04 3.06 3.00 1ia1A1 TYR 186 HB3 -0.13 0.08 -0.04 -0.04 2.98 2.85 1ia1A1 TYR 186 HD2 -0.30 0.04 -0.04 -0.04 7.15 6.81 1ia1A1 TYR 186 HE2 -0.16 -0.03 -0.05 -0.04 6.85 6.57 1ia1A1 THR 187 H 0.21 0.34 0.21 -0.55 8.28 8.49 1ia1A1 THR 187 HA 0.06 0.15 0.87 -0.75 4.39 4.72 1ia1A1 THR 187 HB -0.08 0.01 0.09 -0.04 4.32 4.29 1ia1A1 THR 187 HG23 0.08 0.00 -0.21 -0.04 1.22 1.05 1ia1A1 LEU 188 H -0.04 0.26 0.23 -0.55 8.37 8.27 1ia1A1 LEU 188 HA 0.17 0.35 1.06 -0.75 4.35 5.18 1ia1A1 LEU 188 HB2 0.03 0.01 -0.05 -0.04 1.64 1.58 1ia1A1 LEU 188 HB3 0.03 -0.08 0.02 -0.04 1.64 1.57 1ia1A1 LEU 188 HG 0.12 0.02 -0.35 -0.04 1.64 1.39 1ia1A1 LEU 188 HD13 -0.17 0.03 -0.04 -0.04 0.93 0.72 1ia1A1 LEU 188 HD23 0.10 -0.01 -0.22 -0.04 0.89 0.72 1ia1A1 TRP 189 H 0.36 0.52 0.40 -0.55 7.97 8.70 1ia1A1 TRP 189 HA 0.13 0.23 1.03 -0.75 4.62 5.26 1ia1A1 TRP 189 HB2 -0.03 -0.07 0.03 -0.04 3.23 3.12 1ia1A1 TRP 189 HB3 0.24 0.05 -0.14 -0.04 3.23 3.34 1ia1A1 TRP 189 HD1 0.00 0.07 -0.33 -0.04 7.22 6.92 1ia1A1 TRP 189 HE1 0.01 0.02 -0.15 -0.04 10.20 10.03 1ia1A1 TRP 189 HE3 0.21 0.02 -0.45 -0.04 7.59 7.32 1ia1A1 TRP 189 HZ2 0.02 -0.01 -0.08 -0.04 7.44 7.32 1ia1A1 TRP 189 HZ3 0.11 0.15 -0.09 -0.04 7.13 7.26 1ia1A1 TRP 189 HH2 0.04 -0.00 -0.06 -0.04 7.19 7.14 1ia1A1 THR 190 H 0.35 0.59 0.38 -0.55 8.28 9.05 1ia1A1 THR 190 HA 0.31 0.33 0.95 -0.75 4.39 5.22 1ia1A1 THR 190 HB -0.07 0.06 0.23 -0.04 4.32 4.49 1ia1A1 THR 190 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.06 1ia1A1 ARG 191 H -0.28 0.24 0.24 -0.55 8.46 8.10 1ia1A1 ARG 191 HA -0.97 0.09 0.64 -0.75 4.34 3.35 1ia1A1 ARG 191 HB2 -0.41 -0.05 0.18 -0.04 1.90 1.57 1ia1A1 ARG 191 HB3 -0.53 0.15 0.04 -0.04 1.80 1.43 1ia1A1 ARG 191 HG2 -1.83 -0.02 0.02 -0.04 1.67 -0.20 1ia1A1 ARG 191 HG3 -1.10 0.00 0.08 -0.04 1.67 0.61 1ia1A1 ARG 191 HD2 -0.29 -0.04 0.07 -0.04 3.22 2.92 1ia1A1 ARG 191 HD3 -0.39 -0.05 0.03 -0.04 3.22 2.77 1ia1A1 LYS 192 H -0.29 0.62 0.22 -0.55 8.42 8.40 1ia1A1 LYS 192 HA -0.07 0.12 0.38 -0.75 4.32 3.99 1ia1A1 LYS 192 HB2 -0.04 -0.03 0.04 -0.04 1.87 1.79 1ia1A1 LYS 192 HB3 -0.02 -0.01 -0.10 -0.04 1.79 1.62 1ia1A1 LYS 192 HG2 -0.07 0.14 -0.19 -0.04 1.46 1.30 1ia1A1 LYS 192 HG3 -0.05 -0.05 0.04 -0.04 1.46 1.35 1ia1A1 LYS 192 HD2 0.02 0.07 0.05 -0.04 1.69 1.78 1ia1A1 LYS 192 HD3 0.01 -0.08 -0.03 -0.04 1.68 1.54 1ia1A1 LYS 192 HE2 0.06 -0.10 -0.33 -0.04 2.99 2.58 1ia1A1 LYS 192 HE3 0.10 0.04 -0.42 -0.04 2.99 2.67