============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 16 0.840 -10.075 12.854 11.309 -99.200 -91.000 TYR 30 0.840 7.316 5.125 21.674 -99.200 -91.000 PHE 40 1.000 11.471 4.244 12.344 -99.200 -91.000 PHE 44 1.000 14.927 4.682 25.032 -99.200 -91.000 PHE 50 1.000 3.914 13.639 33.951 -99.200 -91.000 TYR 51 0.840 6.069 15.134 25.214 -99.200 -91.000 TYR 55 0.840 4.361 16.828 20.803 -99.200 -91.000 TYR 57 0.840 1.940 13.300 12.735 -99.200 -91.000 HIS 60 0.900 -2.661 14.030 4.277 -99.200 -91.000 TYR 77 0.840 -10.147 7.650 31.709 -99.200 -91.000 HIS 107 0.900 -16.362 17.067 16.721 -99.200 -91.000 TYR 114 0.840 -11.897 17.697 27.193 -99.200 -91.000 HIS 116 0.900 -15.428 23.876 30.072 -99.200 -91.000 HIS 133 0.900 8.472 23.684 35.050 -99.200 -91.000 PHE 134 1.000 7.252 18.137 28.387 -99.200 -91.000 PHE 135 1.000 6.052 21.348 24.567 -99.200 -91.000 HIS 137 0.900 12.590 24.705 33.093 -99.200 -91.000 TYR 138 0.840 10.884 18.984 25.549 -99.200 -91.000 TRP 144 1.040 18.270 27.583 23.342 -99.200 -91.000 TRP6 144 1.020 17.595 29.548 24.473 -99.200 -91.000 TRP 150 1.040 -0.109 29.843 26.984 -99.200 -91.000 TRP6 150 1.020 -0.513 27.621 26.304 -99.200 -91.000 PHE 164 1.000 -4.905 20.852 3.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ipwA1 SER 1 HA -0.00 0.01 0.18 -0.75 4.49 3.93 1ipwA1 SER 1 HB2 0.01 -0.05 0.11 -0.04 3.95 3.98 1ipwA1 SER 1 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 1ipwA1 LEU 2 H 0.00 0.22 0.14 -0.55 8.37 8.18 1ipwA1 LEU 2 HA -0.04 0.09 0.42 -0.75 4.35 4.07 1ipwA1 LEU 2 HB2 0.03 0.05 0.13 -0.04 1.64 1.81 1ipwA1 LEU 2 HB3 0.00 -0.02 0.04 -0.04 1.64 1.63 1ipwA1 LEU 2 HG -0.01 -0.04 0.10 -0.04 1.64 1.65 1ipwA1 LEU 2 HD13 0.01 0.03 0.05 -0.04 0.93 0.98 1ipwA1 LEU 2 HD23 -0.06 0.06 -0.00 -0.04 0.89 0.84 1ipwA1 LEU 3 H 0.02 0.06 -0.28 -0.55 8.37 7.62 1ipwA1 LEU 3 HA 0.03 0.07 0.34 -0.75 4.35 4.04 1ipwA1 LEU 3 HB2 0.03 0.01 -0.05 -0.04 1.64 1.59 1ipwA1 LEU 3 HB3 0.05 0.04 0.02 -0.04 1.64 1.71 1ipwA1 LEU 3 HG 0.03 -0.11 -0.10 -0.04 1.64 1.41 1ipwA1 LEU 3 HD13 0.02 -0.02 -0.31 -0.04 0.93 0.58 1ipwA1 LEU 3 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1ipwA1 ASN 4 H 0.01 0.37 -0.57 -0.55 8.53 7.80 1ipwA1 ASN 4 HA 0.12 0.15 0.61 -0.75 4.76 4.89 1ipwA1 ASN 4 HB2 0.01 0.24 0.01 -0.04 2.88 3.10 1ipwA1 ASN 4 HB3 0.04 -0.07 0.07 -0.04 2.79 2.78 1ipwA1 ASN 4 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.91 1ipwA1 ASN 4 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 1ipwA1 VAL 5 H -0.05 0.29 -0.37 -0.55 8.24 7.56 1ipwA1 VAL 5 HA -0.07 0.04 0.50 -0.75 4.13 3.84 1ipwA1 VAL 5 HB -0.14 0.03 0.08 -0.04 2.12 2.05 1ipwA1 VAL 5 HG13 -0.21 0.03 -0.07 -0.04 0.97 0.67 1ipwA1 VAL 5 HG23 -0.11 -0.02 0.03 -0.04 0.95 0.81 1ipwA1 PRO 6 HA 0.33 0.13 0.57 -0.51 4.44 4.96 1ipwA1 PRO 6 HB2 0.18 -0.04 0.01 -0.04 2.28 2.39 1ipwA1 PRO 6 HB3 0.16 0.06 0.10 -0.04 2.02 2.30 1ipwA1 PRO 6 HG2 0.30 -0.06 -0.07 -0.04 2.03 2.16 1ipwA1 PRO 6 HG3 0.14 0.02 0.01 -0.04 2.03 2.16 1ipwA1 PRO 6 HD2 -0.10 0.02 0.21 -0.04 3.68 3.76 1ipwA1 PRO 6 HD3 0.05 0.26 0.16 -0.04 3.65 4.08 1ipwA1 ALA 7 H 0.24 0.14 0.12 -0.55 8.40 8.34 1ipwA1 ALA 7 HA 0.04 0.13 0.42 -0.75 4.34 4.18 1ipwA1 ALA 7 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 1ipwA1 GLY 8 H -0.00 0.26 -0.10 -0.55 8.43 8.05 1ipwA1 GLY 8 HA2 -0.59 -0.01 0.14 -0.51 4.01 3.04 1ipwA1 GLY 8 HA3 -0.26 0.15 0.64 -0.51 4.01 4.03 1ipwA1 LYS 9 H -0.46 0.16 -0.07 -0.55 8.42 7.49 1ipwA1 LYS 9 HA -0.09 0.11 0.55 -0.75 4.32 4.13 1ipwA1 LYS 9 HB2 -0.24 -0.04 0.08 -0.04 1.87 1.62 1ipwA1 LYS 9 HB3 -0.11 0.01 -0.02 -0.04 1.79 1.62 1ipwA1 LYS 9 HG2 -0.22 -0.01 -0.07 -0.04 1.46 1.12 1ipwA1 LYS 9 HG3 -0.15 -0.02 -0.03 -0.04 1.46 1.23 1ipwA1 LYS 9 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.63 1ipwA1 LYS 9 HD3 0.02 0.05 0.02 -0.04 1.68 1.72 1ipwA1 LYS 9 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1ipwA1 LYS 9 HE3 0.17 0.02 -0.05 -0.04 2.99 3.08 1ipwA1 ASP 10 H -0.17 0.52 0.03 -0.55 8.40 8.24 1ipwA1 ASP 10 HA -0.09 0.18 0.75 -0.75 4.63 4.70 1ipwA1 ASP 10 HB2 -0.06 0.06 -0.29 -0.04 2.71 2.38 1ipwA1 ASP 10 HB3 -0.06 -0.11 0.13 -0.04 2.70 2.61 1ipwA1 LEU 11 H -0.17 0.20 -0.05 -0.55 8.37 7.80 1ipwA1 LEU 11 HA -0.14 0.04 0.30 -0.75 4.35 3.79 1ipwA1 LEU 11 HB2 -0.26 0.01 0.04 -0.04 1.64 1.40 1ipwA1 LEU 11 HB3 -0.20 0.03 -0.07 -0.04 1.64 1.35 1ipwA1 LEU 11 HG -0.47 0.02 -0.08 -0.04 1.64 1.06 1ipwA1 LEU 11 HD13 -0.77 0.02 -0.07 -0.04 0.93 0.07 1ipwA1 LEU 11 HD23 -0.20 -0.01 -0.34 -0.04 0.89 0.29 1ipwA1 PRO 12 HA -0.08 0.06 0.26 -0.51 4.44 4.16 1ipwA1 PRO 12 HB2 -0.03 -0.01 0.17 -0.04 2.28 2.37 1ipwA1 PRO 12 HB3 -0.03 0.05 0.11 -0.04 2.02 2.10 1ipwA1 PRO 12 HG2 -0.02 0.04 -0.07 -0.04 2.03 1.94 1ipwA1 PRO 12 HG3 -0.01 -0.00 0.03 -0.04 2.03 2.00 1ipwA1 PRO 12 HD2 -0.03 0.10 0.44 -0.04 3.68 4.15 1ipwA1 PRO 12 HD3 -0.03 0.10 -0.05 -0.04 3.65 3.63 1ipwA1 GLU 13 H -0.05 0.24 -0.06 -0.55 8.60 8.18 1ipwA1 GLU 13 HA -0.03 0.08 0.54 -0.75 4.29 4.12 1ipwA1 GLU 13 HB2 -0.03 0.09 0.12 -0.04 2.09 2.23 1ipwA1 GLU 13 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 1ipwA1 GLU 13 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.27 1ipwA1 GLU 13 HG3 -0.02 -0.00 0.01 -0.04 2.34 2.28 1ipwA1 ASP 14 H -0.08 0.77 0.07 -0.55 8.40 8.61 1ipwA1 ASP 14 HA -0.04 0.28 0.87 -0.75 4.63 4.99 1ipwA1 ASP 14 HB2 -0.02 0.03 -0.02 -0.04 2.71 2.66 1ipwA1 ASP 14 HB3 -0.12 -0.22 0.23 -0.04 2.70 2.55 1ipwA1 ILE 15 H -0.12 0.74 0.27 -0.55 8.25 8.59 1ipwA1 ILE 15 HA -0.27 0.05 1.09 -0.75 4.18 4.29 1ipwA1 ILE 15 HB -0.10 0.20 0.05 -0.04 1.89 2.01 1ipwA1 ILE 15 HG12 -0.07 0.13 -0.14 -0.04 1.49 1.36 1ipwA1 ILE 15 HG13 -0.08 -0.11 -0.33 -0.04 1.21 0.66 1ipwA1 ILE 15 HG23 -0.10 -0.02 -0.30 -0.04 0.93 0.46 1ipwA1 ILE 15 HD13 -0.04 -0.01 -0.25 -0.04 0.88 0.53 1ipwA1 TYR 16 H -0.09 0.72 0.20 -0.55 8.29 8.56 1ipwA1 TYR 16 HA -0.08 0.15 0.80 -0.75 4.56 4.67 1ipwA1 TYR 16 HB2 -0.09 0.22 -0.08 -0.04 3.06 3.06 1ipwA1 TYR 16 HB3 -0.10 -0.02 -0.24 -0.04 2.98 2.58 1ipwA1 TYR 16 HD2 -0.06 0.13 -0.33 -0.04 7.15 6.84 1ipwA1 TYR 16 HE2 -0.06 0.00 -0.19 -0.04 6.85 6.56 1ipwA1 VAL 17 H 0.02 0.65 0.22 -0.55 8.24 8.59 1ipwA1 VAL 17 HA -0.13 0.32 0.85 -0.75 4.13 4.42 1ipwA1 VAL 17 HB -0.05 -0.03 -0.04 -0.04 2.12 1.96 1ipwA1 VAL 17 HG13 -0.11 -0.01 -0.44 -0.04 0.97 0.37 1ipwA1 VAL 17 HG23 -0.05 -0.01 -0.39 -0.04 0.95 0.45 1ipwA1 VAL 18 H -0.44 0.70 0.28 -0.55 8.24 8.23 1ipwA1 VAL 18 HA -0.21 0.16 0.76 -0.75 4.13 4.09 1ipwA1 VAL 18 HB -1.26 -0.06 0.14 -0.04 2.12 0.89 1ipwA1 VAL 18 HG13 -0.15 0.01 -0.17 -0.04 0.97 0.62 1ipwA1 VAL 18 HG23 -0.31 0.02 -0.04 -0.04 0.95 0.58 1ipwA1 ILE 19 H -0.10 0.81 0.24 -0.55 8.25 8.66 1ipwA1 ILE 19 HA -0.06 0.05 0.39 -0.75 4.18 3.81 1ipwA1 ILE 19 HB -0.03 0.03 0.05 -0.04 1.89 1.90 1ipwA1 ILE 19 HG12 -0.05 0.12 -0.14 -0.04 1.49 1.37 1ipwA1 ILE 19 HG13 -0.02 -0.06 -0.19 -0.04 1.21 0.90 1ipwA1 ILE 19 HG23 0.00 -0.03 -0.38 -0.04 0.93 0.47 1ipwA1 ILE 19 HD13 -0.03 -0.02 -0.36 -0.04 0.88 0.42 1ipwA1 GLU 20 H 0.02 0.72 0.50 -0.55 8.60 9.30 1ipwA1 GLU 20 HA 0.06 0.05 0.93 -0.75 4.29 4.58 1ipwA1 GLU 20 HB2 0.12 0.11 0.12 -0.04 2.09 2.40 1ipwA1 GLU 20 HB3 0.15 0.02 -0.16 -0.04 1.99 1.97 1ipwA1 GLU 20 HG2 0.19 -0.10 -0.09 -0.04 2.34 2.30 1ipwA1 GLU 20 HG3 0.21 0.07 -0.18 -0.04 2.34 2.40 1ipwA1 ILE 21 H 0.05 0.51 0.37 -0.55 8.25 8.62 1ipwA1 ILE 21 HA 0.11 0.25 1.05 -0.75 4.18 4.84 1ipwA1 ILE 21 HB -0.30 -0.09 0.23 -0.04 1.89 1.68 1ipwA1 ILE 21 HG12 0.08 -0.03 0.07 -0.04 1.49 1.57 1ipwA1 ILE 21 HG13 0.09 -0.11 -0.33 -0.04 1.21 0.83 1ipwA1 ILE 21 HG23 -0.15 0.08 0.06 -0.04 0.93 0.88 1ipwA1 ILE 21 HD13 -0.17 0.02 0.05 -0.04 0.88 0.74 1ipwA1 PRO 22 HA 0.04 -0.07 0.52 -0.51 4.44 4.42 1ipwA1 PRO 22 HB2 0.06 0.11 -0.09 -0.04 2.28 2.31 1ipwA1 PRO 22 HB3 0.04 0.25 0.13 -0.04 2.02 2.40 1ipwA1 PRO 22 HG2 0.08 0.00 0.07 -0.04 2.03 2.14 1ipwA1 PRO 22 HG3 0.05 0.05 -0.01 -0.04 2.03 2.08 1ipwA1 PRO 22 HD2 0.11 0.10 0.20 -0.04 3.68 4.05 1ipwA1 PRO 22 HD3 0.14 0.19 0.23 -0.04 3.65 4.17 1ipwA1 ALA 23 H 0.05 -0.06 0.09 -0.55 8.40 7.94 1ipwA1 ALA 23 HA 0.10 0.22 0.12 -0.75 4.34 4.02 1ipwA1 ALA 23 HB3 0.07 -0.02 -0.12 -0.04 1.41 1.30 1ipwA1 ASN 24 H 0.22 0.53 0.08 -0.55 8.53 8.81 1ipwA1 ASN 24 HA -0.42 0.00 0.25 -0.75 4.76 3.84 1ipwA1 ASN 24 HB2 -0.11 -0.02 -0.07 -0.04 2.88 2.64 1ipwA1 ASN 24 HB3 -0.09 0.06 -0.19 -0.04 2.79 2.53 1ipwA1 ASN 24 HD21 -0.18 -0.04 -0.01 -0.04 7.03 6.76 1ipwA1 ASN 24 HD22 -0.11 0.00 0.01 -0.04 7.74 7.60 1ipwA1 ALA 25 H 0.10 0.07 -0.12 -0.55 8.40 7.90 1ipwA1 ALA 25 HA -0.01 0.20 0.96 -0.75 4.34 4.74 1ipwA1 ALA 25 HB3 0.08 0.00 -0.02 -0.04 1.41 1.43 1ipwA1 ASP 26 H 0.07 0.08 0.15 -0.55 8.40 8.15 1ipwA1 ASP 26 HA 0.08 0.12 0.53 -0.75 4.63 4.60 1ipwA1 ASP 26 HB2 0.09 -0.04 0.09 -0.04 2.71 2.81 1ipwA1 ASP 26 HB3 0.09 0.05 -0.04 -0.04 2.70 2.76 1ipwA1 PRO 27 HA 0.18 0.08 0.35 -0.51 4.44 4.54 1ipwA1 PRO 27 HB2 0.14 -0.01 0.27 -0.04 2.28 2.64 1ipwA1 PRO 27 HB3 0.16 0.23 0.21 -0.04 2.02 2.58 1ipwA1 PRO 27 HG2 0.13 -0.01 0.09 -0.04 2.03 2.20 1ipwA1 PRO 27 HG3 0.11 0.06 0.11 -0.04 2.03 2.26 1ipwA1 PRO 27 HD2 0.10 0.02 0.13 -0.04 3.68 3.88 1ipwA1 PRO 27 HD3 0.12 0.14 0.21 -0.04 3.65 4.08 1ipwA1 ILE 28 H 0.07 0.75 0.35 -0.55 8.25 8.87 1ipwA1 ILE 28 HA -0.10 0.12 0.98 -0.75 4.18 4.43 1ipwA1 ILE 28 HB -0.26 0.03 0.13 -0.04 1.89 1.76 1ipwA1 ILE 28 HG12 0.21 0.02 -0.11 -0.04 1.49 1.57 1ipwA1 ILE 28 HG13 0.09 -0.06 -0.32 -0.04 1.21 0.89 1ipwA1 ILE 28 HG23 -0.91 -0.02 -0.19 -0.04 0.93 -0.23 1ipwA1 ILE 28 HD13 0.10 -0.01 -0.05 -0.04 0.88 0.88 1ipwA1 LYS 29 H -0.16 0.77 0.34 -0.55 8.42 8.81 1ipwA1 LYS 29 HA 0.05 0.16 0.94 -0.75 4.32 4.71 1ipwA1 LYS 29 HB2 0.18 -0.01 0.01 -0.04 1.87 2.00 1ipwA1 LYS 29 HB3 0.03 -0.01 0.20 -0.04 1.79 1.96 1ipwA1 LYS 29 HG2 0.11 -0.02 -0.22 -0.04 1.46 1.28 1ipwA1 LYS 29 HG3 0.18 0.05 0.01 -0.04 1.46 1.66 1ipwA1 LYS 29 HD2 0.29 -0.01 -0.08 -0.04 1.69 1.84 1ipwA1 LYS 29 HD3 0.13 -0.02 -0.11 -0.04 1.68 1.64 1ipwA1 LYS 29 HE2 0.20 0.00 -0.09 -0.04 2.99 3.06 1ipwA1 LYS 29 HE3 0.14 -0.03 -0.12 -0.04 2.99 2.94 1ipwA1 TYR 30 H 0.11 0.25 0.13 -0.55 8.29 8.23 1ipwA1 TYR 30 HA 0.02 0.10 1.03 -0.75 4.56 4.96 1ipwA1 TYR 30 HB2 0.04 0.21 0.08 -0.04 3.06 3.35 1ipwA1 TYR 30 HB3 0.05 -0.05 0.04 -0.04 2.98 2.98 1ipwA1 TYR 30 HD2 0.02 0.10 -0.12 -0.04 7.15 7.11 1ipwA1 TYR 30 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.76 1ipwA1 GLU 31 H 0.24 0.68 0.30 -0.55 8.60 9.28 1ipwA1 GLU 31 HA 0.12 0.08 0.59 -0.75 4.29 4.33 1ipwA1 GLU 31 HB2 0.02 0.03 -0.05 -0.04 2.09 2.06 1ipwA1 GLU 31 HB3 0.09 0.09 -0.25 -0.04 1.99 1.88 1ipwA1 GLU 31 HG2 0.09 0.01 -0.23 -0.04 2.34 2.17 1ipwA1 GLU 31 HG3 0.14 -0.06 -0.05 -0.04 2.34 2.33 1ipwA1 ILE 32 H 0.06 0.17 0.05 -0.55 8.25 7.99 1ipwA1 ILE 32 HA 0.10 0.15 0.53 -0.75 4.18 4.21 1ipwA1 ILE 32 HB 0.07 -0.02 0.03 -0.04 1.89 1.94 1ipwA1 ILE 32 HG12 0.19 -0.08 -0.05 -0.04 1.49 1.50 1ipwA1 ILE 32 HG13 0.28 0.04 -0.10 -0.04 1.21 1.39 1ipwA1 ILE 32 HG23 0.09 0.04 -0.37 -0.04 0.93 0.64 1ipwA1 ILE 32 HD13 0.07 0.02 -0.14 -0.04 0.88 0.79 1ipwA1 ASP 33 H 0.04 0.75 0.30 -0.55 8.40 8.95 1ipwA1 ASP 33 HA -0.28 0.08 0.50 -0.75 4.63 4.17 1ipwA1 ASP 33 HB2 -1.48 0.11 0.12 -0.04 2.71 1.42 1ipwA1 ASP 33 HB3 -0.28 -0.09 0.23 -0.04 2.70 2.53 1ipwA1 LYS 34 H -0.15 0.20 0.23 -0.55 8.42 8.14 1ipwA1 LYS 34 HA -0.06 0.11 0.26 -0.75 4.32 3.87 1ipwA1 LYS 34 HB2 -0.10 -0.03 0.17 -0.04 1.87 1.87 1ipwA1 LYS 34 HB3 -0.06 0.04 -0.03 -0.04 1.79 1.70 1ipwA1 LYS 34 HG2 -0.07 0.05 0.07 -0.04 1.46 1.47 1ipwA1 LYS 34 HG3 -0.08 0.00 0.09 -0.04 1.46 1.43 1ipwA1 LYS 34 HD2 -0.15 -0.03 0.10 -0.04 1.69 1.57 1ipwA1 LYS 34 HD3 -0.15 0.03 0.07 -0.04 1.68 1.59 1ipwA1 LYS 34 HE2 -0.31 0.14 0.02 -0.04 2.99 2.80 1ipwA1 LYS 34 HE3 -0.47 -0.02 0.03 -0.04 2.99 2.49 1ipwA1 GLU 35 H -0.11 -0.04 -0.33 -0.55 8.60 7.57 1ipwA1 GLU 35 HA -0.03 0.19 0.59 -0.75 4.29 4.29 1ipwA1 GLU 35 HB2 -0.06 -0.07 0.03 -0.04 2.09 1.96 1ipwA1 GLU 35 HB3 -0.02 0.04 0.02 -0.04 1.99 1.99 1ipwA1 GLU 35 HG2 -0.09 -0.09 0.01 -0.04 2.34 2.13 1ipwA1 GLU 35 HG3 -0.05 0.02 0.00 -0.04 2.34 2.27 1ipwA1 SER 36 H -0.05 -0.03 -0.03 -0.55 8.46 7.80 1ipwA1 SER 36 HA 0.03 0.24 0.80 -0.75 4.49 4.80 1ipwA1 SER 36 HB2 0.10 0.04 0.05 -0.04 3.95 4.10 1ipwA1 SER 36 HB3 0.08 0.02 0.03 -0.04 3.93 4.01 1ipwA1 GLY 37 H -0.00 0.69 0.10 -0.55 8.43 8.67 1ipwA1 GLY 37 HA2 0.03 0.07 0.18 -0.51 4.01 3.79 1ipwA1 GLY 37 HA3 0.03 0.02 0.52 -0.51 4.01 4.07 1ipwA1 ALA 38 H 0.12 -0.07 -0.19 -0.55 8.40 7.72 1ipwA1 ALA 38 HA 0.08 0.18 0.66 -0.75 4.34 4.51 1ipwA1 ALA 38 HB3 0.22 0.01 -0.02 -0.04 1.41 1.59 1ipwA1 LEU 39 H 0.05 0.17 0.13 -0.55 8.37 8.17 1ipwA1 LEU 39 HA 0.13 0.09 0.56 -0.75 4.35 4.37 1ipwA1 LEU 39 HB2 -0.05 0.03 0.08 -0.04 1.64 1.65 1ipwA1 LEU 39 HB3 -0.10 -0.02 0.14 -0.04 1.64 1.63 1ipwA1 LEU 39 HG -0.18 0.03 -0.16 -0.04 1.64 1.29 1ipwA1 LEU 39 HD13 -0.00 0.02 -0.12 -0.04 0.93 0.79 1ipwA1 LEU 39 HD23 -0.53 0.02 -0.07 -0.04 0.89 0.27 1ipwA1 PHE 40 H 0.35 0.76 0.44 -0.55 8.34 9.34 1ipwA1 PHE 40 HA 0.06 0.12 0.85 -0.75 4.62 4.90 1ipwA1 PHE 40 HB2 0.04 0.08 0.09 -0.04 3.15 3.32 1ipwA1 PHE 40 HB3 0.04 0.12 -0.11 -0.04 3.06 3.06 1ipwA1 PHE 40 HD2 0.02 0.05 -0.23 -0.04 7.28 7.08 1ipwA1 PHE 40 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.29 1ipwA1 PHE 40 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 1ipwA1 VAL 41 H 0.07 0.15 0.12 -0.55 8.24 8.02 1ipwA1 VAL 41 HA 0.03 0.10 0.65 -0.75 4.13 4.16 1ipwA1 VAL 41 HB -0.05 -0.02 0.14 -0.04 2.12 2.16 1ipwA1 VAL 41 HG13 -0.54 0.01 -0.21 -0.04 0.97 0.20 1ipwA1 VAL 41 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 1ipwA1 ASP 42 H -0.02 0.69 0.43 -0.55 8.40 8.95 1ipwA1 ASP 42 HA 0.05 0.06 0.67 -0.75 4.63 4.65 1ipwA1 ASP 42 HB2 0.07 -0.06 -0.16 -0.04 2.71 2.52 1ipwA1 ASP 42 HB3 0.03 0.03 -0.01 -0.04 2.70 2.71 1ipwA1 ARG 43 H -0.16 0.43 0.25 -0.55 8.46 8.42 1ipwA1 ARG 43 HA -0.14 0.06 0.28 -0.75 4.34 3.79 1ipwA1 ARG 43 HB2 0.02 0.01 0.05 -0.04 1.90 1.95 1ipwA1 ARG 43 HB3 0.00 0.25 -0.11 -0.04 1.80 1.90 1ipwA1 ARG 43 HG2 0.03 -0.08 -0.22 -0.04 1.67 1.36 1ipwA1 ARG 43 HG3 0.03 -0.04 -0.50 -0.04 1.67 1.11 1ipwA1 ARG 43 HD2 0.02 -0.03 -0.17 -0.04 3.22 3.00 1ipwA1 ARG 43 HD3 0.02 0.05 -0.11 -0.04 3.22 3.14 1ipwA1 PHE 44 H 0.12 0.20 0.10 -0.55 8.34 8.21 1ipwA1 PHE 44 HA -0.01 0.13 0.91 -0.75 4.62 4.89 1ipwA1 PHE 44 HB2 0.01 -0.03 0.19 -0.04 3.15 3.27 1ipwA1 PHE 44 HB3 0.01 0.13 0.08 -0.04 3.06 3.24 1ipwA1 PHE 44 HD2 -0.01 0.05 0.01 -0.04 7.28 7.29 1ipwA1 PHE 44 HE2 -0.01 -0.00 -0.04 -0.04 7.38 7.29 1ipwA1 PHE 44 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23 1ipwA1 MET 45 H 0.12 0.32 0.15 -0.55 8.47 8.50 1ipwA1 MET 45 HA 0.07 -0.04 0.37 -0.75 4.52 4.16 1ipwA1 MET 45 HB2 0.14 0.09 0.15 -0.04 2.15 2.48 1ipwA1 MET 45 HB3 0.10 -0.06 0.04 -0.04 2.03 2.07 1ipwA1 MET 45 HG2 0.18 -0.01 -0.07 -0.04 2.63 2.69 1ipwA1 MET 45 HG3 0.15 -0.03 -0.12 -0.04 2.56 2.53 1ipwA1 MET 45 HE3 0.18 0.01 -0.14 -0.04 2.10 2.11 1ipwA1 SER 46 H 0.03 0.08 0.18 -0.55 8.46 8.20 1ipwA1 SER 46 HA 0.05 0.19 0.73 -0.75 4.49 4.70 1ipwA1 SER 46 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 1ipwA1 SER 46 HB3 0.02 0.01 0.11 -0.04 3.93 4.04 1ipwA1 THR 47 H 0.02 0.05 -0.00 -0.55 8.28 7.80 1ipwA1 THR 47 HA 0.01 0.15 0.75 -0.75 4.39 4.55 1ipwA1 THR 47 HB -0.00 -0.05 -0.01 -0.04 4.32 4.22 1ipwA1 THR 47 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.15 1ipwA1 ALA 48 H 0.03 0.14 0.03 -0.55 8.40 8.06 1ipwA1 ALA 48 HA 0.08 0.21 0.68 -0.75 4.34 4.55 1ipwA1 ALA 48 HB3 0.06 -0.00 0.14 -0.04 1.41 1.56 1ipwA1 MET 49 H 0.11 0.47 -0.40 -0.55 8.47 8.11 1ipwA1 MET 49 HA 0.05 0.16 0.78 -0.75 4.52 4.75 1ipwA1 MET 49 HB2 0.08 0.00 -0.15 -0.04 2.15 2.04 1ipwA1 MET 49 HB3 0.11 0.00 -0.02 -0.04 2.03 2.09 1ipwA1 MET 49 HG2 0.02 0.10 -0.31 -0.04 2.63 2.40 1ipwA1 MET 49 HG3 0.01 -0.15 -0.38 -0.04 2.56 2.00 1ipwA1 MET 49 HE3 0.03 0.02 -0.08 -0.04 2.10 2.02 1ipwA1 PHE 50 H -0.37 0.24 0.10 -0.55 8.34 7.77 1ipwA1 PHE 50 HA 0.07 0.16 0.71 -0.75 4.62 4.80 1ipwA1 PHE 50 HB2 0.04 -0.06 0.03 -0.04 3.15 3.12 1ipwA1 PHE 50 HB3 0.05 0.14 -0.19 -0.04 3.06 3.03 1ipwA1 PHE 50 HD2 0.00 0.12 -0.31 -0.04 7.28 7.05 1ipwA1 PHE 50 HE2 0.01 -0.00 -0.06 -0.04 7.38 7.29 1ipwA1 PHE 50 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 1ipwA1 TYR 51 H 0.21 0.19 0.07 -0.55 8.29 8.21 1ipwA1 TYR 51 HA -1.41 0.07 0.40 -0.75 4.56 2.87 1ipwA1 TYR 51 HB2 -0.11 0.10 0.12 -0.04 3.06 3.12 1ipwA1 TYR 51 HB3 -0.25 0.17 0.04 -0.04 2.98 2.90 1ipwA1 TYR 51 HD2 -0.27 -0.00 -0.01 -0.04 7.15 6.84 1ipwA1 TYR 51 HE2 -0.37 0.00 -0.07 -0.04 6.85 6.37 1ipwA1 PRO 52 HA 0.13 0.09 0.52 -0.51 4.44 4.67 1ipwA1 PRO 52 HB2 0.00 -0.01 -0.05 -0.04 2.28 2.18 1ipwA1 PRO 52 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.01 1ipwA1 PRO 52 HG2 -0.12 -0.01 -0.18 -0.04 2.03 1.67 1ipwA1 PRO 52 HG3 -0.32 0.10 0.01 -0.04 2.03 1.79 1ipwA1 PRO 52 HD2 -0.32 0.06 0.14 -0.04 3.68 3.51 1ipwA1 PRO 52 HD3 -1.32 0.12 0.23 -0.04 3.65 2.63 1ipwA1 CYS 53 H 0.03 0.20 -0.33 -0.55 8.50 7.86 1ipwA1 CYS 53 HA 0.07 0.15 0.74 -0.75 4.58 4.79 1ipwA1 CYS 53 HB2 0.13 -0.02 -0.20 -0.04 2.97 2.84 1ipwA1 CYS 53 HB3 0.09 0.00 -0.29 -0.04 2.97 2.73 1ipwA1 ASN 54 H 0.05 0.35 0.12 -0.55 8.53 8.51 1ipwA1 ASN 54 HA 0.05 0.18 0.40 -0.75 4.76 4.64 1ipwA1 ASN 54 HB2 0.02 0.08 0.10 -0.04 2.88 3.04 1ipwA1 ASN 54 HB3 0.02 0.02 -0.01 -0.04 2.79 2.78 1ipwA1 ASN 54 HD21 0.03 0.02 0.01 -0.04 7.03 7.06 1ipwA1 ASN 54 HD22 0.02 0.44 0.10 -0.04 7.74 8.25 1ipwA1 TYR 55 H 0.06 0.76 0.41 -0.55 8.29 8.97 1ipwA1 TYR 55 HA 0.01 0.31 1.03 -0.75 4.56 5.17 1ipwA1 TYR 55 HB2 -0.20 0.03 -0.06 -0.04 3.06 2.79 1ipwA1 TYR 55 HB3 -0.38 -0.07 0.20 -0.04 2.98 2.68 1ipwA1 TYR 55 HD2 0.03 -0.03 -0.12 -0.04 7.15 6.99 1ipwA1 TYR 55 HE2 0.16 -0.02 -0.12 -0.04 6.85 6.84 1ipwA1 GLY 56 H -0.40 0.69 0.31 -0.55 8.43 8.49 1ipwA1 GLY 56 HA2 -0.10 0.00 0.68 -0.51 4.01 4.09 1ipwA1 GLY 56 HA3 -0.13 0.22 0.42 -0.51 4.01 4.01 1ipwA1 TYR 57 H -0.34 0.51 0.30 -0.55 8.29 8.21 1ipwA1 TYR 57 HA -0.13 0.18 0.98 -0.75 4.56 4.84 1ipwA1 TYR 57 HB2 -0.07 0.05 -0.07 -0.04 3.06 2.93 1ipwA1 TYR 57 HB3 -0.12 0.00 -0.30 -0.04 2.98 2.52 1ipwA1 TYR 57 HD2 -0.07 0.06 -0.28 -0.04 7.15 6.81 1ipwA1 TYR 57 HE2 -0.05 -0.03 -0.09 -0.04 6.85 6.63 1ipwA1 ILE 58 H 0.09 0.39 0.22 -0.55 8.25 8.41 1ipwA1 ILE 58 HA -0.08 0.29 0.92 -0.75 4.18 4.56 1ipwA1 ILE 58 HB 0.05 -0.14 0.16 -0.04 1.89 1.92 1ipwA1 ILE 58 HG12 -0.04 0.10 -0.08 -0.04 1.49 1.43 1ipwA1 ILE 58 HG13 -0.01 -0.06 -0.10 -0.04 1.21 1.00 1ipwA1 ILE 58 HG23 0.01 0.12 0.04 -0.04 0.93 1.06 1ipwA1 ILE 58 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.74 1ipwA1 ASN 59 H -0.10 0.22 0.08 -0.55 8.53 8.19 1ipwA1 ASN 59 HA 0.17 0.04 0.53 -0.75 4.76 4.74 1ipwA1 ASN 59 HB2 -0.17 -0.05 0.01 -0.04 2.88 2.62 1ipwA1 ASN 59 HB3 -0.34 0.16 -0.23 -0.04 2.79 2.34 1ipwA1 ASN 59 HD21 -0.23 0.17 0.05 -0.04 7.03 6.98 1ipwA1 ASN 59 HD22 -0.54 0.57 -0.05 -0.04 7.74 7.67 1ipwA1 HIS 60 H 0.01 0.14 0.15 -0.55 8.41 8.17 1ipwA1 HIS 60 HA 0.08 0.05 0.35 -0.75 4.63 4.36 1ipwA1 HIS 60 HB2 0.26 0.09 0.08 -0.04 3.26 3.65 1ipwA1 HIS 60 HB3 0.19 -0.02 0.21 -0.04 3.20 3.54 1ipwA1 HIS 60 HD2 0.06 -0.01 0.07 -0.04 6.97 7.04 1ipwA1 HIS 60 HE1 0.06 0.00 -0.28 -0.04 7.75 7.49 1ipwA1 THR 61 H 0.14 0.19 -0.09 -0.55 8.28 7.97 1ipwA1 THR 61 HA 0.15 0.30 0.61 -0.75 4.39 4.70 1ipwA1 THR 61 HB 0.10 -0.08 -0.12 -0.04 4.32 4.18 1ipwA1 THR 61 HG23 0.18 0.05 -0.25 -0.04 1.22 1.16 1ipwA1 LEU 62 H 0.05 0.61 0.07 -0.55 8.37 8.55 1ipwA1 LEU 62 HA 0.01 0.10 0.47 -0.75 4.35 4.18 1ipwA1 LEU 62 HB2 0.00 -0.01 -0.17 -0.04 1.64 1.43 1ipwA1 LEU 62 HB3 -0.00 0.01 -0.10 -0.04 1.64 1.50 1ipwA1 LEU 62 HG -0.01 0.13 -0.22 -0.04 1.64 1.51 1ipwA1 LEU 62 HD13 -0.01 -0.06 -0.03 -0.04 0.93 0.79 1ipwA1 LEU 62 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.81 1ipwA1 SER 63 H 0.00 0.98 0.03 -0.55 8.46 8.93 1ipwA1 SER 63 HA 0.01 0.15 0.75 -0.75 4.49 4.64 1ipwA1 SER 63 HB2 -0.01 -0.18 0.20 -0.04 3.95 3.93 1ipwA1 SER 63 HB3 0.01 -0.01 0.02 -0.04 3.93 3.90 1ipwA1 LEU 64 H -0.01 0.00 0.16 -0.55 8.37 7.98 1ipwA1 LEU 64 HA -0.01 0.20 0.46 -0.75 4.35 4.25 1ipwA1 LEU 64 HB2 -0.02 0.09 0.01 -0.04 1.64 1.67 1ipwA1 LEU 64 HB3 -0.01 0.04 0.07 -0.04 1.64 1.70 1ipwA1 LEU 64 HG -0.01 0.00 0.22 -0.04 1.64 1.81 1ipwA1 LEU 64 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 1ipwA1 LEU 64 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.83 1ipwA1 ASP 65 H -0.01 -0.00 0.06 -0.55 8.40 7.89 1ipwA1 ASP 65 HA -0.01 0.15 0.49 -0.75 4.63 4.51 1ipwA1 ASP 65 HB2 -0.01 0.07 0.15 -0.04 2.71 2.87 1ipwA1 ASP 65 HB3 -0.02 0.08 0.17 -0.04 2.70 2.89 1ipwA1 GLY 66 H -0.01 0.04 -0.91 -0.55 8.43 7.01 1ipwA1 GLY 66 HA2 -0.01 0.13 0.16 -0.51 4.01 3.78 1ipwA1 GLY 66 HA3 -0.02 0.17 0.52 -0.51 4.01 4.17 1ipwA1 ASP 67 H -0.02 0.00 -0.35 -0.55 8.40 7.48 1ipwA1 ASP 67 HA -0.05 0.25 0.85 -0.75 4.63 4.93 1ipwA1 ASP 67 HB2 -0.03 -0.04 -0.17 -0.04 2.71 2.44 1ipwA1 ASP 67 HB3 -0.08 0.06 0.06 -0.04 2.70 2.70 1ipwA1 PRO 68 HA 0.03 0.13 -0.21 -0.51 4.44 3.88 1ipwA1 PRO 68 HB2 0.08 -0.05 -0.04 -0.04 2.28 2.23 1ipwA1 PRO 68 HB3 0.12 0.19 0.18 -0.04 2.02 2.47 1ipwA1 PRO 68 HG2 -0.32 -0.01 0.06 -0.04 2.03 1.72 1ipwA1 PRO 68 HG3 -0.04 0.15 0.15 -0.04 2.03 2.24 1ipwA1 PRO 68 HD2 -0.19 0.07 0.15 -0.04 3.68 3.66 1ipwA1 PRO 68 HD3 -0.11 0.15 0.28 -0.04 3.65 3.92 1ipwA1 VAL 69 H 0.06 0.15 0.05 -0.55 8.24 7.96 1ipwA1 VAL 69 HA 0.01 0.05 0.50 -0.75 4.13 3.94 1ipwA1 VAL 69 HB 0.04 -0.03 0.13 -0.04 2.12 2.22 1ipwA1 VAL 69 HG13 0.01 0.00 -0.15 -0.04 0.97 0.78 1ipwA1 VAL 69 HG23 0.04 0.00 -0.04 -0.04 0.95 0.91 1ipwA1 ASP 70 H -0.00 0.16 0.29 -0.55 8.40 8.30 1ipwA1 ASP 70 HA -0.07 0.25 1.15 -0.75 4.63 5.21 1ipwA1 ASP 70 HB2 -0.34 0.04 0.08 -0.04 2.71 2.45 1ipwA1 ASP 70 HB3 -0.07 0.02 0.03 -0.04 2.70 2.65 1ipwA1 VAL 71 H -0.18 0.69 0.27 -0.55 8.24 8.47 1ipwA1 VAL 71 HA 0.01 0.18 0.83 -0.75 4.13 4.40 1ipwA1 VAL 71 HB -0.06 -0.04 -0.28 -0.04 2.12 1.71 1ipwA1 VAL 71 HG13 -0.00 0.02 -0.37 -0.04 0.97 0.58 1ipwA1 VAL 71 HG23 -0.03 0.02 -0.32 -0.04 0.95 0.58 1ipwA1 LEU 72 H 0.10 0.52 0.24 -0.55 8.37 8.69 1ipwA1 LEU 72 HA 0.20 0.30 0.80 -0.75 4.35 4.89 1ipwA1 LEU 72 HB2 0.20 0.00 0.17 -0.04 1.64 1.97 1ipwA1 LEU 72 HB3 0.20 -0.05 -0.07 -0.04 1.64 1.69 1ipwA1 LEU 72 HG 0.50 -0.02 -0.27 -0.04 1.64 1.81 1ipwA1 LEU 72 HD13 0.28 0.03 -0.10 -0.04 0.93 1.10 1ipwA1 LEU 72 HD23 0.41 0.01 -0.13 -0.04 0.89 1.14 1ipwA1 VAL 73 H 0.07 0.69 0.11 -0.55 8.24 8.56 1ipwA1 VAL 73 HA -0.02 0.51 1.04 -0.75 4.13 4.91 1ipwA1 VAL 73 HB -0.01 -0.09 -0.03 -0.04 2.12 1.95 1ipwA1 VAL 73 HG13 -0.08 0.02 -0.33 -0.04 0.97 0.54 1ipwA1 VAL 73 HG23 -0.03 -0.02 -0.48 -0.04 0.95 0.39 1ipwA1 PRO 74 HA 0.03 0.01 0.59 -0.51 4.44 4.56 1ipwA1 PRO 74 HB2 0.09 0.04 -0.01 -0.04 2.28 2.35 1ipwA1 PRO 74 HB3 0.05 -0.01 0.05 -0.04 2.02 2.07 1ipwA1 PRO 74 HG2 -0.24 0.01 0.11 -0.04 2.03 1.87 1ipwA1 PRO 74 HG3 -0.01 -0.01 -0.01 -0.04 2.03 1.96 1ipwA1 PRO 74 HD2 -0.08 0.55 0.30 -0.04 3.68 4.41 1ipwA1 PRO 74 HD3 0.02 0.03 -0.02 -0.04 3.65 3.63 1ipwA1 THR 75 H 0.03 0.26 0.20 -0.55 8.28 8.23 1ipwA1 THR 75 HA 0.03 0.16 0.69 -0.75 4.39 4.51 1ipwA1 THR 75 HB 0.05 -0.04 0.09 -0.04 4.32 4.38 1ipwA1 THR 75 HG23 -0.02 0.01 -0.27 -0.04 1.22 0.89 1ipwA1 PRO 76 HA -0.16 0.07 0.47 -0.51 4.44 4.30 1ipwA1 PRO 76 HB2 -0.41 0.04 0.05 -0.04 2.28 1.92 1ipwA1 PRO 76 HB3 -0.31 0.01 0.10 -0.04 2.02 1.77 1ipwA1 PRO 76 HG2 0.07 0.03 0.08 -0.04 2.03 2.17 1ipwA1 PRO 76 HG3 0.07 0.01 0.04 -0.04 2.03 2.11 1ipwA1 PRO 76 HD2 0.09 0.11 0.19 -0.04 3.68 4.03 1ipwA1 PRO 76 HD3 0.19 0.13 0.18 -0.04 3.65 4.11 1ipwA1 TYR 77 H 0.03 0.13 -0.12 -0.55 8.29 7.78 1ipwA1 TYR 77 HA 0.03 0.22 0.82 -0.75 4.56 4.87 1ipwA1 TYR 77 HB2 0.02 -0.04 -0.01 -0.04 3.06 2.99 1ipwA1 TYR 77 HB3 0.02 0.09 0.03 -0.04 2.98 3.08 1ipwA1 TYR 77 HD2 0.02 0.02 -0.01 -0.04 7.15 7.15 1ipwA1 TYR 77 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1ipwA1 PRO 78 HA 0.06 -0.12 0.44 -0.51 4.44 4.31 1ipwA1 PRO 78 HB2 0.06 -0.01 0.01 -0.04 2.28 2.29 1ipwA1 PRO 78 HB3 0.05 0.17 0.07 -0.04 2.02 2.27 1ipwA1 PRO 78 HG2 0.04 0.08 0.03 -0.04 2.03 2.14 1ipwA1 PRO 78 HG3 0.05 0.03 -0.05 -0.04 2.03 2.02 1ipwA1 PRO 78 HD2 0.16 0.07 0.17 -0.04 3.68 4.03 1ipwA1 PRO 78 HD3 0.14 0.16 0.18 -0.04 3.65 4.09 1ipwA1 LEU 79 H 0.04 -0.03 0.19 -0.55 8.37 8.02 1ipwA1 LEU 79 HA 0.04 0.19 0.79 -0.75 4.35 4.61 1ipwA1 LEU 79 HB2 0.02 -0.05 -0.05 -0.04 1.64 1.51 1ipwA1 LEU 79 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 1ipwA1 LEU 79 HG 0.03 0.02 -0.04 -0.04 1.64 1.61 1ipwA1 LEU 79 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.75 1ipwA1 LEU 79 HD23 0.04 0.02 -0.06 -0.04 0.89 0.84 1ipwA1 GLN 80 H 0.00 0.09 0.07 -0.55 8.47 8.09 1ipwA1 GLN 80 HA 0.00 0.16 0.50 -0.75 4.36 4.26 1ipwA1 GLN 80 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.14 1ipwA1 GLN 80 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.93 1ipwA1 GLN 80 HG2 -0.02 -0.04 -0.03 -0.04 2.40 2.26 1ipwA1 GLN 80 HG3 -0.03 0.21 -0.05 -0.04 2.39 2.48 1ipwA1 GLN 80 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.88 1ipwA1 GLN 80 HE22 -0.03 0.02 0.00 -0.04 7.69 7.64 1ipwA1 PRO 81 HA -0.02 0.01 0.15 -0.51 4.44 4.07 1ipwA1 PRO 81 HB2 -0.18 -0.04 0.02 -0.04 2.28 2.04 1ipwA1 PRO 81 HB3 -0.13 0.19 0.06 -0.04 2.02 2.10 1ipwA1 PRO 81 HG2 -0.06 -0.00 0.08 -0.04 2.03 2.01 1ipwA1 PRO 81 HG3 0.04 0.07 0.04 -0.04 2.03 2.15 1ipwA1 PRO 81 HD2 -0.03 0.05 0.19 -0.04 3.68 3.84 1ipwA1 PRO 81 HD3 0.01 0.21 0.22 -0.04 3.65 4.05 1ipwA1 GLY 82 H -0.03 0.86 0.32 -0.55 8.43 9.04 1ipwA1 GLY 82 HA2 -0.03 -0.02 0.35 -0.51 4.01 3.80 1ipwA1 GLY 82 HA3 -0.04 0.03 0.58 -0.51 4.01 4.07 1ipwA1 SER 83 H -0.04 0.34 -0.18 -0.55 8.46 8.03 1ipwA1 SER 83 HA -0.05 0.13 0.70 -0.75 4.49 4.52 1ipwA1 SER 83 HB2 -0.03 -0.04 0.08 -0.04 3.95 3.92 1ipwA1 SER 83 HB3 -0.03 -0.01 -0.02 -0.04 3.93 3.83 1ipwA1 VAL 84 H -0.06 0.18 0.17 -0.55 8.24 7.98 1ipwA1 VAL 84 HA -0.09 0.31 1.07 -0.75 4.13 4.66 1ipwA1 VAL 84 HB -0.14 -0.04 0.09 -0.04 2.12 1.98 1ipwA1 VAL 84 HG13 -0.19 -0.01 -0.28 -0.04 0.97 0.46 1ipwA1 VAL 84 HG23 -0.13 0.02 -0.15 -0.04 0.95 0.64 1ipwA1 ILE 85 H -0.03 0.67 0.26 -0.55 8.25 8.61 1ipwA1 ILE 85 HA 0.02 0.18 1.03 -0.75 4.18 4.65 1ipwA1 ILE 85 HB -0.01 0.00 -0.16 -0.04 1.89 1.68 1ipwA1 ILE 85 HG12 0.00 0.05 -0.29 -0.04 1.49 1.22 1ipwA1 ILE 85 HG13 0.02 -0.03 0.07 -0.04 1.21 1.22 1ipwA1 ILE 85 HG23 -0.02 0.03 -0.13 -0.04 0.93 0.76 1ipwA1 ILE 85 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.71 1ipwA1 ARG 86 H 0.07 0.14 0.16 -0.55 8.46 8.28 1ipwA1 ARG 86 HA 0.03 0.29 0.79 -0.75 4.34 4.70 1ipwA1 ARG 86 HB2 0.11 0.02 0.10 -0.04 1.90 2.09 1ipwA1 ARG 86 HB3 0.03 -0.11 0.18 -0.04 1.80 1.86 1ipwA1 ARG 86 HG2 -0.21 0.01 -0.13 -0.04 1.67 1.30 1ipwA1 ARG 86 HG3 -0.32 0.04 -0.05 -0.04 1.67 1.29 1ipwA1 ARG 86 HD2 -0.08 0.04 -0.04 -0.04 3.22 3.09 1ipwA1 ARG 86 HD3 -0.31 -0.07 -0.03 -0.04 3.22 2.76 1ipwA1 CYS 87 H -0.05 0.72 0.34 -0.55 8.50 8.95 1ipwA1 CYS 87 HA 0.01 0.08 0.99 -0.75 4.58 4.92 1ipwA1 CYS 87 HB2 -0.04 -0.05 -0.39 -0.04 2.97 2.45 1ipwA1 CYS 87 HB3 -0.06 0.18 -0.35 -0.04 2.97 2.70 1ipwA1 ARG 88 H -0.04 0.57 0.21 -0.55 8.46 8.65 1ipwA1 ARG 88 HA -0.02 0.31 0.94 -0.75 4.34 4.81 1ipwA1 ARG 88 HB2 -0.03 0.14 0.29 -0.04 1.90 2.27 1ipwA1 ARG 88 HB3 -0.01 -0.14 0.07 -0.04 1.80 1.67 1ipwA1 ARG 88 HG2 -0.06 -0.00 0.11 -0.04 1.67 1.68 1ipwA1 ARG 88 HG3 -0.04 0.08 -0.02 -0.04 1.67 1.65 1ipwA1 ARG 88 HD2 -0.06 0.00 0.06 -0.04 3.22 3.18 1ipwA1 ARG 88 HD3 -0.11 -0.12 0.05 -0.04 3.22 3.00 1ipwA1 PRO 89 HA -0.01 0.08 0.71 -0.51 4.44 4.72 1ipwA1 PRO 89 HB2 0.00 -0.10 -0.03 -0.04 2.28 2.12 1ipwA1 PRO 89 HB3 -0.01 0.01 0.03 -0.04 2.02 2.00 1ipwA1 PRO 89 HG2 -0.02 -0.07 0.14 -0.04 2.03 2.04 1ipwA1 PRO 89 HG3 -0.02 0.18 0.11 -0.04 2.03 2.26 1ipwA1 PRO 89 HD2 -0.03 0.28 0.38 -0.04 3.68 4.27 1ipwA1 PRO 89 HD3 -0.04 0.07 0.05 -0.04 3.65 3.69 1ipwA1 VAL 90 H 0.02 0.60 0.46 -0.55 8.24 8.77 1ipwA1 VAL 90 HA 0.00 0.21 0.94 -0.75 4.13 4.53 1ipwA1 VAL 90 HB -0.02 -0.22 -0.29 -0.04 2.12 1.55 1ipwA1 VAL 90 HG13 -0.03 0.10 -0.32 -0.04 0.97 0.68 1ipwA1 VAL 90 HG23 -0.00 0.02 -0.26 -0.04 0.95 0.66 1ipwA1 GLY 91 H 0.06 0.31 0.33 -0.55 8.43 8.59 1ipwA1 GLY 91 HA2 0.10 0.05 0.31 -0.51 4.01 3.97 1ipwA1 GLY 91 HA3 0.17 0.05 0.47 -0.51 4.01 4.18 1ipwA1 VAL 92 H 0.23 0.37 0.30 -0.55 8.24 8.60 1ipwA1 VAL 92 HA 0.07 0.25 0.73 -0.75 4.13 4.43 1ipwA1 VAL 92 HB 0.02 0.05 -0.11 -0.04 2.12 2.04 1ipwA1 VAL 92 HG13 0.03 -0.01 -0.23 -0.04 0.97 0.72 1ipwA1 VAL 92 HG23 -0.06 0.01 -0.36 -0.04 0.95 0.50 1ipwA1 LEU 93 H -0.21 0.74 0.27 -0.55 8.37 8.62 1ipwA1 LEU 93 HA -0.94 0.12 0.82 -0.75 4.35 3.59 1ipwA1 LEU 93 HB2 -1.50 -0.03 0.05 -0.04 1.64 0.12 1ipwA1 LEU 93 HB3 -0.51 0.03 0.20 -0.04 1.64 1.33 1ipwA1 LEU 93 HG -0.50 0.02 -0.28 -0.04 1.64 0.83 1ipwA1 LEU 93 HD13 -1.25 0.01 -0.08 -0.04 0.93 -0.43 1ipwA1 LEU 93 HD23 -0.24 -0.00 -0.15 -0.04 0.89 0.45 1ipwA1 LYS 94 H -0.32 0.87 0.39 -0.55 8.42 8.81 1ipwA1 LYS 94 HA -0.18 0.20 1.01 -0.75 4.32 4.59 1ipwA1 LYS 94 HB2 -0.13 -0.00 0.14 -0.04 1.87 1.83 1ipwA1 LYS 94 HB3 -0.11 0.04 0.04 -0.04 1.79 1.72 1ipwA1 LYS 94 HG2 -0.10 -0.03 -0.23 -0.04 1.46 1.05 1ipwA1 LYS 94 HG3 -0.06 -0.02 -0.09 -0.04 1.46 1.24 1ipwA1 LYS 94 HD2 -0.10 0.07 -0.02 -0.04 1.69 1.60 1ipwA1 LYS 94 HD3 -0.06 -0.06 -0.14 -0.04 1.68 1.38 1ipwA1 LYS 94 HE2 -0.07 0.05 -0.05 -0.04 2.99 2.89 1ipwA1 LYS 94 HE3 -0.05 0.00 -0.09 -0.04 2.99 2.81 1ipwA1 MET 95 H -0.17 0.84 0.46 -0.55 8.47 9.06 1ipwA1 MET 95 HA -0.17 0.07 0.97 -0.75 4.52 4.63 1ipwA1 MET 95 HB2 -0.20 -0.03 -0.24 -0.04 2.15 1.64 1ipwA1 MET 95 HB3 -0.22 -0.06 -0.32 -0.04 2.03 1.40 1ipwA1 MET 95 HG2 -0.22 0.09 -0.19 -0.04 2.63 2.26 1ipwA1 MET 95 HG3 -0.19 -0.01 -0.39 -0.04 2.56 1.93 1ipwA1 MET 95 HE3 -0.48 0.01 -0.21 -0.04 2.10 1.38 1ipwA1 THR 96 H -0.25 0.54 0.29 -0.55 8.28 8.32 1ipwA1 THR 96 HA -0.18 0.16 1.09 -0.75 4.39 4.70 1ipwA1 THR 96 HB -0.26 -0.00 0.14 -0.04 4.32 4.15 1ipwA1 THR 96 HG23 -0.15 0.03 -0.02 -0.04 1.22 1.04 1ipwA1 ASP 97 H -0.22 0.32 0.18 -0.55 8.40 8.13 1ipwA1 ASP 97 HA -0.77 0.27 0.86 -0.75 4.63 4.24 1ipwA1 ASP 97 HB2 -0.20 0.12 0.15 -0.04 2.71 2.74 1ipwA1 ASP 97 HB3 -0.24 -0.08 -0.07 -0.04 2.70 2.27 1ipwA1 GLU 101 HA -0.11 -0.02 0.56 -0.75 4.29 3.97 1ipwA1 GLU 101 HB2 -0.06 -0.04 0.10 -0.04 2.09 2.05 1ipwA1 GLU 101 HB3 -0.05 -0.05 0.04 -0.04 1.99 1.89 1ipwA1 GLU 101 HG2 -0.08 0.05 -0.00 -0.04 2.34 2.26 1ipwA1 GLU 101 HG3 -0.09 0.00 0.02 -0.04 2.34 2.24 1ipwA1 ASP 102 H -0.12 0.88 0.41 -0.55 8.40 9.03 1ipwA1 ASP 102 HA -0.07 0.09 0.77 -0.75 4.63 4.66 1ipwA1 ASP 102 HB2 -0.10 0.02 -0.31 -0.04 2.71 2.28 1ipwA1 ASP 102 HB3 -0.13 -0.06 -0.17 -0.04 2.70 2.30 1ipwA1 ALA 103 H -0.08 0.25 0.19 -0.55 8.40 8.22 1ipwA1 ALA 103 HA -0.15 0.27 0.98 -0.75 4.34 4.69 1ipwA1 ALA 103 HB3 -0.07 -0.01 -0.03 -0.04 1.41 1.26 1ipwA1 LYS 104 H -0.19 0.59 0.25 -0.55 8.42 8.51 1ipwA1 LYS 104 HA -0.06 0.34 0.96 -0.75 4.32 4.80 1ipwA1 LYS 104 HB2 -0.27 -0.13 0.18 -0.04 1.87 1.61 1ipwA1 LYS 104 HB3 -0.13 0.06 0.00 -0.04 1.79 1.68 1ipwA1 LYS 104 HG2 -0.38 -0.02 -0.19 -0.04 1.46 0.82 1ipwA1 LYS 104 HG3 -1.02 -0.02 -0.10 -0.04 1.46 0.28 1ipwA1 LYS 104 HD2 -0.07 0.03 -0.09 -0.04 1.69 1.51 1ipwA1 LYS 104 HD3 -0.12 0.12 -0.31 -0.04 1.68 1.33 1ipwA1 LYS 104 HE2 -0.22 -0.05 -0.22 -0.04 2.99 2.47 1ipwA1 LYS 104 HE3 -0.53 -0.00 -0.14 -0.04 2.99 2.28 1ipwA1 LEU 105 H -0.00 0.54 0.28 -0.55 8.37 8.64 1ipwA1 LEU 105 HA 0.04 0.08 0.79 -0.75 4.35 4.50 1ipwA1 LEU 105 HB2 0.01 -0.03 -0.05 -0.04 1.64 1.53 1ipwA1 LEU 105 HB3 0.03 0.00 0.13 -0.04 1.64 1.75 1ipwA1 LEU 105 HG -0.00 0.05 -0.08 -0.04 1.64 1.56 1ipwA1 LEU 105 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1ipwA1 LEU 105 HD23 -0.00 -0.04 -0.12 -0.04 0.89 0.69 1ipwA1 VAL 106 H 0.10 0.53 0.30 -0.55 8.24 8.62 1ipwA1 VAL 106 HA 0.11 0.26 0.93 -0.75 4.13 4.68 1ipwA1 VAL 106 HB 0.17 -0.14 0.01 -0.04 2.12 2.12 1ipwA1 VAL 106 HG13 0.07 0.02 -0.20 -0.04 0.97 0.81 1ipwA1 VAL 106 HG23 0.40 -0.00 -0.19 -0.04 0.95 1.12 1ipwA1 ALA 107 H 0.02 0.78 0.26 -0.55 8.40 8.91 1ipwA1 ALA 107 HA -0.02 0.15 0.95 -0.75 4.34 4.67 1ipwA1 ALA 107 HB3 -0.03 -0.01 -0.26 -0.04 1.41 1.07 1ipwA1 VAL 108 H -0.07 0.51 0.22 -0.55 8.24 8.35 1ipwA1 VAL 108 HA -0.26 0.25 0.95 -0.75 4.13 4.32 1ipwA1 VAL 108 HB -0.47 0.02 0.07 -0.04 2.12 1.69 1ipwA1 VAL 108 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.65 1ipwA1 VAL 108 HG23 -0.07 0.06 -0.03 -0.04 0.95 0.87 1ipwA1 PRO 109 HA -0.06 0.10 0.46 -0.51 4.44 4.42 1ipwA1 PRO 109 HB2 -0.08 -0.07 -0.03 -0.04 2.28 2.07 1ipwA1 PRO 109 HB3 -0.02 0.01 0.04 -0.04 2.02 2.01 1ipwA1 PRO 109 HG2 -0.32 -0.02 0.09 -0.04 2.03 1.74 1ipwA1 PRO 109 HG3 -0.17 0.02 0.02 -0.04 2.03 1.86 1ipwA1 PRO 109 HD2 -1.37 0.01 0.16 -0.04 3.68 2.45 1ipwA1 PRO 109 HD3 -0.43 0.31 0.19 -0.04 3.65 3.68 1ipwA1 HIS 110 H 0.09 0.76 0.48 -0.55 8.41 9.19 1ipwA1 HIS 110 HA -0.03 0.09 0.47 -0.75 4.63 4.40 1ipwA1 HIS 110 HB2 -0.04 0.10 -0.24 -0.04 3.26 3.04 1ipwA1 HIS 110 HB3 -0.01 -0.08 0.08 -0.04 3.20 3.14 1ipwA1 HIS 110 HD2 -0.06 0.12 -0.05 -0.04 6.97 6.93 1ipwA1 HIS 110 HE1 -0.01 0.05 -0.02 -0.04 7.75 7.73 1ipwA1 SER 111 H -0.62 0.16 0.18 -0.55 8.46 7.63 1ipwA1 SER 111 HA -0.02 0.36 0.35 -0.75 4.49 4.43 1ipwA1 SER 111 HB2 -0.16 -0.02 0.02 -0.04 3.95 3.74 1ipwA1 SER 111 HB3 -0.06 -0.01 0.09 -0.04 3.93 3.92 1ipwA1 LYS 112 H 0.55 0.02 -0.39 -0.55 8.42 8.04 1ipwA1 LYS 112 HA 0.10 0.10 0.50 -0.75 4.32 4.27 1ipwA1 LYS 112 HB2 0.26 -0.04 0.04 -0.04 1.87 2.08 1ipwA1 LYS 112 HB3 0.16 0.01 -0.03 -0.04 1.79 1.88 1ipwA1 LYS 112 HG2 0.06 0.04 -0.00 -0.04 1.46 1.51 1ipwA1 LYS 112 HG3 0.07 -0.00 0.05 -0.04 1.46 1.53 1ipwA1 LYS 112 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.64 1ipwA1 LYS 112 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 1ipwA1 LYS 112 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 1ipwA1 LYS 112 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1ipwA1 LEU 113 H 0.15 0.48 -0.14 -0.55 8.37 8.32 1ipwA1 LEU 113 HA 0.07 0.12 0.67 -0.75 4.35 4.46 1ipwA1 LEU 113 HB2 0.08 0.06 0.01 -0.04 1.64 1.75 1ipwA1 LEU 113 HB3 0.06 -0.03 0.10 -0.04 1.64 1.74 1ipwA1 LEU 113 HG 0.10 0.01 0.15 -0.04 1.64 1.87 1ipwA1 LEU 113 HD13 0.04 -0.07 0.12 -0.04 0.93 0.98 1ipwA1 LEU 113 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.82 1ipwA1 SER 114 H 0.09 0.42 -0.13 -0.55 8.46 8.30 1ipwA1 SER 114 HA 0.08 0.07 0.46 -0.75 4.49 4.34 1ipwA1 SER 114 HB2 0.13 0.19 -0.07 -0.04 3.95 4.16 1ipwA1 SER 114 HB3 0.21 0.04 -0.14 -0.04 3.93 3.99 1ipwA1 LYS 115 H 0.04 0.16 0.16 -0.55 8.42 8.23 1ipwA1 LYS 115 HA 0.04 0.22 0.90 -0.75 4.32 4.73 1ipwA1 LYS 115 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 1ipwA1 LYS 115 HB3 0.01 -0.02 0.16 -0.04 1.79 1.90 1ipwA1 LYS 115 HG2 0.03 0.03 -0.05 -0.04 1.46 1.43 1ipwA1 LYS 115 HG3 0.01 -0.00 0.02 -0.04 1.46 1.45 1ipwA1 LYS 115 HD2 0.01 -0.08 0.08 -0.04 1.69 1.66 1ipwA1 LYS 115 HD3 0.02 0.22 -0.04 -0.04 1.68 1.84 1ipwA1 LYS 115 HE2 0.02 0.09 -0.05 -0.04 2.99 3.01 1ipwA1 LYS 115 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1ipwA1 GLU 116 H 0.01 0.09 -0.05 -0.55 8.60 8.10 1ipwA1 GLU 116 HA -0.11 0.07 0.23 -0.75 4.29 3.73 1ipwA1 GLU 116 HB2 -0.39 0.04 -0.01 -0.04 2.09 1.68 1ipwA1 GLU 116 HB3 -0.48 0.05 0.09 -0.04 1.99 1.61 1ipwA1 GLU 116 HG2 -0.11 0.03 0.05 -0.04 2.34 2.27 1ipwA1 GLU 116 HG3 -0.05 -0.11 0.10 -0.04 2.34 2.24 1ipwA1 TYR 117 H 0.11 0.07 -0.82 -0.55 8.29 7.10 1ipwA1 TYR 117 HA -0.07 0.24 1.03 -0.75 4.56 5.02 1ipwA1 TYR 117 HB2 -0.05 0.17 -0.12 -0.04 3.06 3.02 1ipwA1 TYR 117 HB3 -0.10 0.01 0.07 -0.04 2.98 2.92 1ipwA1 TYR 117 HD2 -0.04 -0.01 -0.15 -0.04 7.15 6.91 1ipwA1 TYR 117 HE2 -0.01 -0.04 -0.11 -0.04 6.85 6.65 1ipwA1 ASP 118 H 0.07 0.38 -0.01 -0.55 8.40 8.29 1ipwA1 ASP 118 HA -0.00 0.08 0.33 -0.75 4.63 4.29 1ipwA1 ASP 118 HB2 0.05 0.00 0.12 -0.04 2.71 2.84 1ipwA1 ASP 118 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 1ipwA1 HIS 119 H 0.21 0.09 -0.38 -0.55 8.41 7.79 1ipwA1 HIS 119 HA -0.01 0.05 0.33 -0.75 4.63 4.24 1ipwA1 HIS 119 HB2 -0.02 -0.03 0.11 -0.04 3.26 3.28 1ipwA1 HIS 119 HB3 -0.03 -0.03 0.04 -0.04 3.20 3.14 1ipwA1 HIS 119 HD2 -0.07 -0.04 -0.18 -0.04 6.97 6.63 1ipwA1 HIS 119 HE1 -0.04 0.00 -0.02 -0.04 7.75 7.65 1ipwA1 ILE 120 H -0.27 0.73 -0.48 -0.55 8.25 7.68 1ipwA1 ILE 120 HA -0.17 0.03 0.86 -0.75 4.18 4.15 1ipwA1 ILE 120 HB -0.12 0.11 0.14 -0.04 1.89 1.98 1ipwA1 ILE 120 HG12 -0.40 0.12 -0.17 -0.04 1.49 1.01 1ipwA1 ILE 120 HG13 -1.07 -0.08 -0.12 -0.04 1.21 -0.11 1ipwA1 ILE 120 HG23 -0.08 -0.04 -0.26 -0.04 0.93 0.50 1ipwA1 ILE 120 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.75 1ipwA1 LYS 121 H -0.05 0.14 0.14 -0.55 8.42 8.09 1ipwA1 LYS 121 HA -0.04 0.27 0.88 -0.75 4.32 4.68 1ipwA1 LYS 121 HB2 -0.02 -0.08 0.09 -0.04 1.87 1.82 1ipwA1 LYS 121 HB3 -0.02 -0.03 0.10 -0.04 1.79 1.80 1ipwA1 LYS 121 HG2 -0.02 0.07 -0.15 -0.04 1.46 1.32 1ipwA1 LYS 121 HG3 -0.01 -0.06 0.00 -0.04 1.46 1.36 1ipwA1 LYS 121 HD2 -0.02 -0.07 0.03 -0.04 1.69 1.58 1ipwA1 LYS 121 HD3 -0.03 0.17 -0.19 -0.04 1.68 1.59 1ipwA1 LYS 121 HE2 -0.01 0.13 -0.01 -0.04 2.99 3.07 1ipwA1 LYS 121 HE3 -0.01 -0.10 -0.01 -0.04 2.99 2.83 1ipwA1 ASP 122 H -0.04 0.09 0.19 -0.55 8.40 8.09 1ipwA1 ASP 122 HA -0.01 0.34 1.08 -0.75 4.63 5.29 1ipwA1 ASP 122 HB2 -0.01 0.07 -0.12 -0.04 2.71 2.61 1ipwA1 ASP 122 HB3 -0.01 -0.10 0.06 -0.04 2.70 2.60 1ipwA1 VAL 123 H 0.00 0.12 0.35 -0.55 8.24 8.17 1ipwA1 VAL 123 HA -0.07 0.10 0.35 -0.75 4.13 3.75 1ipwA1 VAL 123 HB 0.07 0.11 0.35 -0.04 2.12 2.61 1ipwA1 VAL 123 HG13 0.03 -0.03 -0.12 -0.04 0.97 0.80 1ipwA1 VAL 123 HG23 0.05 -0.01 0.04 -0.04 0.95 0.99 1ipwA1 ASN 124 H -0.04 -0.01 -0.34 -0.55 8.53 7.59 1ipwA1 ASN 124 HA -0.10 0.13 0.42 -0.75 4.76 4.46 1ipwA1 ASN 124 HB2 -0.03 -0.03 -0.04 -0.04 2.88 2.74 1ipwA1 ASN 124 HB3 -0.03 0.06 0.05 -0.04 2.79 2.82 1ipwA1 ASN 124 HD21 0.00 0.00 0.01 -0.04 7.03 7.00 1ipwA1 ASN 124 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 1ipwA1 ASP 125 H -0.06 0.55 -0.19 -0.55 8.40 8.15 1ipwA1 ASP 125 HA -0.02 0.12 0.71 -0.75 4.63 4.68 1ipwA1 ASP 125 HB2 -0.07 0.06 0.16 -0.04 2.71 2.81 1ipwA1 ASP 125 HB3 -0.07 0.08 0.15 -0.04 2.70 2.82 1ipwA1 LEU 126 H -0.12 0.22 -0.31 -0.55 8.37 7.61 1ipwA1 LEU 126 HA -0.07 0.10 0.47 -0.75 4.35 4.09 1ipwA1 LEU 126 HB2 -0.27 0.16 0.06 -0.04 1.64 1.55 1ipwA1 LEU 126 HB3 -0.18 -0.02 -0.08 -0.04 1.64 1.32 1ipwA1 LEU 126 HG -0.10 -0.01 -0.12 -0.04 1.64 1.36 1ipwA1 LEU 126 HD13 -0.21 -0.01 -0.09 -0.04 0.93 0.57 1ipwA1 LEU 126 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.69 1ipwA1 PRO 127 HA -0.03 0.07 0.45 -0.51 4.44 4.41 1ipwA1 PRO 127 HB2 -0.02 -0.19 0.13 -0.04 2.28 2.16 1ipwA1 PRO 127 HB3 -0.01 0.03 0.11 -0.04 2.02 2.12 1ipwA1 PRO 127 HG2 0.02 0.06 0.09 -0.04 2.03 2.16 1ipwA1 PRO 127 HG3 0.02 0.11 0.11 -0.04 2.03 2.23 1ipwA1 PRO 127 HD2 -0.02 0.05 0.17 -0.04 3.68 3.85 1ipwA1 PRO 127 HD3 -0.00 0.26 0.23 -0.04 3.65 4.10 1ipwA1 GLU 128 H -0.05 0.19 0.20 -0.55 8.60 8.39 1ipwA1 GLU 128 HA -0.12 0.12 0.32 -0.75 4.29 3.85 1ipwA1 GLU 128 HB2 -0.04 0.03 0.19 -0.04 2.09 2.22 1ipwA1 GLU 128 HB3 -0.03 0.01 -0.02 -0.04 1.99 1.91 1ipwA1 GLU 128 HG2 -0.08 0.07 0.07 -0.04 2.34 2.36 1ipwA1 GLU 128 HG3 -0.03 0.02 0.04 -0.04 2.34 2.32 1ipwA1 LEU 129 H -0.02 0.08 -0.25 -0.55 8.37 7.63 1ipwA1 LEU 129 HA 0.00 0.10 0.42 -0.75 4.35 4.13 1ipwA1 LEU 129 HB2 -0.00 0.03 0.08 -0.04 1.64 1.71 1ipwA1 LEU 129 HB3 0.00 -0.03 0.09 -0.04 1.64 1.66 1ipwA1 LEU 129 HG 0.01 0.00 -0.25 -0.04 1.64 1.37 1ipwA1 LEU 129 HD13 0.00 0.00 0.01 -0.04 0.93 0.91 1ipwA1 LEU 129 HD23 0.01 0.02 -0.02 -0.04 0.89 0.85 1ipwA1 LEU 130 H -0.01 0.11 -0.16 -0.55 8.37 7.76 1ipwA1 LEU 130 HA 0.04 0.04 0.26 -0.75 4.35 3.93 1ipwA1 LEU 130 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 1ipwA1 LEU 130 HB3 -0.03 0.16 0.03 -0.04 1.64 1.77 1ipwA1 LEU 130 HG 0.05 -0.03 -0.30 -0.04 1.64 1.32 1ipwA1 LEU 130 HD13 0.06 -0.00 -0.03 -0.04 0.93 0.92 1ipwA1 LEU 130 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 1ipwA1 LYS 131 H -0.10 0.47 -0.32 -0.55 8.42 7.91 1ipwA1 LYS 131 HA -0.03 0.01 0.45 -0.75 4.32 3.99 1ipwA1 LYS 131 HB2 -0.26 0.11 0.05 -0.04 1.87 1.72 1ipwA1 LYS 131 HB3 -0.89 -0.07 -0.00 -0.04 1.79 0.79 1ipwA1 LYS 131 HG2 -0.72 -0.07 -0.08 -0.04 1.46 0.55 1ipwA1 LYS 131 HG3 -0.35 0.19 -0.27 -0.04 1.46 0.99 1ipwA1 LYS 131 HD2 -1.57 -0.12 -0.03 -0.04 1.69 -0.08 1ipwA1 LYS 131 HD3 -0.61 0.21 0.02 -0.04 1.68 1.25 1ipwA1 LYS 131 HE2 -0.29 0.15 -0.05 -0.04 2.99 2.77 1ipwA1 LYS 131 HE3 -0.34 -0.04 -0.04 -0.04 2.99 2.53 1ipwA1 ALA 132 H 0.04 0.55 -0.16 -0.55 8.40 8.28 1ipwA1 ALA 132 HA 0.20 -0.03 0.36 -0.75 4.34 4.12 1ipwA1 ALA 132 HB3 0.06 0.02 0.14 -0.04 1.41 1.58 1ipwA1 GLN 133 H 0.09 0.55 -0.13 -0.55 8.47 8.44 1ipwA1 GLN 133 HA 0.10 0.03 0.49 -0.75 4.36 4.23 1ipwA1 GLN 133 HB2 0.06 0.06 0.10 -0.04 2.15 2.32 1ipwA1 GLN 133 HB3 0.01 -0.00 -0.05 -0.04 2.02 1.94 1ipwA1 GLN 133 HG2 -0.00 -0.00 -0.01 -0.04 2.40 2.34 1ipwA1 GLN 133 HG3 0.02 0.02 -0.06 -0.04 2.39 2.33 1ipwA1 GLN 133 HE21 0.05 0.01 -0.03 -0.04 6.97 6.95 1ipwA1 GLN 133 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.62 1ipwA1 ILE 134 H 0.20 0.65 -0.04 -0.55 8.25 8.51 1ipwA1 ILE 134 HA 0.16 0.01 0.43 -0.75 4.18 4.02 1ipwA1 ILE 134 HB 0.57 0.09 0.17 -0.04 1.89 2.68 1ipwA1 ILE 134 HG12 0.22 -0.06 -0.02 -0.04 1.49 1.58 1ipwA1 ILE 134 HG13 0.19 0.16 0.07 -0.04 1.21 1.59 1ipwA1 ILE 134 HG23 0.46 -0.02 -0.13 -0.04 0.93 1.21 1ipwA1 ILE 134 HD13 0.31 -0.02 -0.11 -0.04 0.88 1.01 1ipwA1 ALA 135 H 0.39 0.62 -0.14 -0.55 8.40 8.72 1ipwA1 ALA 135 HA 0.15 -0.03 0.29 -0.75 4.34 3.99 1ipwA1 ALA 135 HB3 0.24 0.02 0.05 -0.04 1.41 1.67 1ipwA1 HIS 136 H 0.27 0.62 -0.08 -0.55 8.41 8.67 1ipwA1 HIS 136 HA 0.15 -0.00 0.37 -0.75 4.63 4.40 1ipwA1 HIS 136 HB2 0.11 0.04 0.14 -0.04 3.26 3.52 1ipwA1 HIS 136 HB3 0.09 0.07 0.13 -0.04 3.20 3.45 1ipwA1 HIS 136 HD2 0.03 0.02 -0.20 -0.04 6.97 6.78 1ipwA1 HIS 136 HE1 -0.22 -0.01 -0.02 -0.04 7.75 7.46 1ipwA1 PHE 137 H 0.22 0.63 -0.29 -0.55 8.34 8.35 1ipwA1 PHE 137 HA -0.17 -0.00 0.43 -0.75 4.62 4.12 1ipwA1 PHE 137 HB2 -0.26 0.02 0.10 -0.04 3.15 2.97 1ipwA1 PHE 137 HB3 -0.36 0.14 0.21 -0.04 3.06 3.01 1ipwA1 PHE 137 HD2 -1.18 0.02 -0.13 -0.04 7.28 5.94 1ipwA1 PHE 137 HE2 -1.35 -0.01 -0.29 -0.04 7.38 5.70 1ipwA1 PHE 137 HZ -1.75 0.02 -0.18 -0.04 7.32 5.37 1ipwA1 PHE 138 H 0.07 0.71 -0.00 -0.55 8.34 8.57 1ipwA1 PHE 138 HA -0.35 -0.00 0.33 -0.75 4.62 3.84 1ipwA1 PHE 138 HB2 -0.04 0.11 0.09 -0.04 3.15 3.27 1ipwA1 PHE 138 HB3 -0.07 -0.06 -0.05 -0.04 3.06 2.83 1ipwA1 PHE 138 HD2 -0.00 0.03 -0.07 -0.04 7.28 7.20 1ipwA1 PHE 138 HE2 -0.03 -0.01 -0.09 -0.04 7.38 7.21 1ipwA1 PHE 138 HZ -0.08 0.01 -0.10 -0.04 7.32 7.10 1ipwA1 GLU 139 H -0.05 0.45 -0.45 -0.55 8.60 8.01 1ipwA1 GLU 139 HA -0.16 -0.02 0.17 -0.75 4.29 3.54 1ipwA1 GLU 139 HB2 -0.09 0.21 0.06 -0.04 2.09 2.23 1ipwA1 GLU 139 HB3 -0.48 0.06 -0.01 -0.04 1.99 1.52 1ipwA1 GLU 139 HG2 -0.31 0.08 0.09 -0.04 2.34 2.16 1ipwA1 GLU 139 HG3 -0.13 -0.26 0.02 -0.04 2.34 1.93 1ipwA1 HIS 140 H -0.22 0.35 -0.31 -0.55 8.41 7.69 1ipwA1 HIS 140 HA -0.13 0.21 1.09 -0.75 4.63 5.05 1ipwA1 HIS 140 HB2 -0.42 0.10 0.07 -0.04 3.26 2.98 1ipwA1 HIS 140 HB3 -0.19 -0.10 0.08 -0.04 3.20 2.95 1ipwA1 HIS 140 HD2 -0.93 0.09 0.03 -0.04 6.97 6.12 1ipwA1 HIS 140 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 1ipwA1 TYR 141 H -0.18 0.73 0.11 -0.55 8.29 8.40 1ipwA1 TYR 141 HA -0.33 -0.01 0.23 -0.75 4.56 3.70 1ipwA1 TYR 141 HB2 -0.58 -0.06 -0.01 -0.04 3.06 2.37 1ipwA1 TYR 141 HB3 -1.70 0.04 0.03 -0.04 2.98 1.31 1ipwA1 TYR 141 HD2 -0.44 0.05 -0.07 -0.04 7.15 6.65 1ipwA1 TYR 141 HE2 0.01 0.04 -0.09 -0.04 6.85 6.77 1ipwA1 LYS 142 H -0.49 0.18 -0.42 -0.55 8.42 7.12 1ipwA1 LYS 142 HA -0.33 0.10 0.61 -0.75 4.32 3.95 1ipwA1 LYS 142 HB2 -0.40 0.01 -0.18 -0.04 1.87 1.26 1ipwA1 LYS 142 HB3 -0.24 0.18 -0.05 -0.04 1.79 1.64 1ipwA1 LYS 142 HG2 -0.55 -0.02 -0.17 -0.04 1.46 0.68 1ipwA1 LYS 142 HG3 -1.80 -0.07 -0.21 -0.04 1.46 -0.66 1ipwA1 LYS 142 HD2 -0.20 0.04 -0.17 -0.04 1.69 1.32 1ipwA1 LYS 142 HD3 -0.28 -0.03 -0.15 -0.04 1.68 1.18 1ipwA1 LYS 142 HE2 -0.30 -0.01 -0.22 -0.04 2.99 2.42 1ipwA1 LYS 142 HE3 -0.22 0.04 -0.42 -0.04 2.99 2.35 1ipwA1 ASP 143 H -0.10 0.47 -0.38 -0.55 8.40 7.83 1ipwA1 ASP 143 HA -0.01 0.10 0.37 -0.75 4.63 4.33 1ipwA1 ASP 143 HB2 -0.01 0.03 0.09 -0.04 2.71 2.78 1ipwA1 ASP 143 HB3 0.01 -0.05 -0.02 -0.04 2.70 2.60 1ipwA1 LEU 144 H -0.05 0.09 -0.32 -0.55 8.37 7.55 1ipwA1 LEU 144 HA -0.02 0.18 0.77 -0.75 4.35 4.53 1ipwA1 LEU 144 HB2 -0.02 -0.06 -0.04 -0.04 1.64 1.49 1ipwA1 LEU 144 HB3 -0.01 0.00 0.16 -0.04 1.64 1.75 1ipwA1 LEU 144 HG -0.01 -0.07 -0.12 -0.04 1.64 1.40 1ipwA1 LEU 144 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.83 1ipwA1 LEU 144 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 1ipwA1 GLU 145 H -0.04 0.55 -0.54 -0.55 8.60 8.02 1ipwA1 GLU 145 HA -0.02 0.15 0.72 -0.75 4.29 4.39 1ipwA1 GLU 145 HB2 -0.07 0.24 0.02 -0.04 2.09 2.24 1ipwA1 GLU 145 HB3 -0.03 -0.00 0.08 -0.04 1.99 2.00 1ipwA1 GLU 145 HG2 -0.02 0.02 -0.03 -0.04 2.34 2.27 1ipwA1 GLU 145 HG3 -0.05 -0.12 -0.40 -0.04 2.34 1.73 1ipwA1 LYS 148 HA 0.09 -0.09 0.29 -0.75 4.32 3.85 1ipwA1 LYS 148 HB2 -0.04 0.03 -0.28 -0.04 1.87 1.54 1ipwA1 LYS 148 HB3 -0.05 -0.03 -0.12 -0.04 1.79 1.55 1ipwA1 LYS 148 HG2 0.01 -0.02 0.14 -0.04 1.46 1.54 1ipwA1 LYS 148 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.36 1ipwA1 LYS 148 HD2 0.02 0.03 0.07 -0.04 1.69 1.76 1ipwA1 LYS 148 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 1ipwA1 LYS 148 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1ipwA1 LYS 148 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1ipwA1 TRP 149 H 0.17 0.19 0.20 -0.55 7.97 7.98 1ipwA1 TRP 149 HA -0.11 0.14 0.55 -0.75 4.62 4.45 1ipwA1 TRP 149 HB2 -0.07 0.00 0.15 -0.04 3.23 3.27 1ipwA1 TRP 149 HB3 -0.06 0.12 -0.12 -0.04 3.23 3.13 1ipwA1 TRP 149 HD1 -0.04 0.03 0.02 -0.04 7.22 7.19 1ipwA1 TRP 149 HE1 -0.03 -0.02 -0.05 -0.04 10.20 10.07 1ipwA1 TRP 149 HE3 -0.06 0.09 0.01 -0.04 7.59 7.58 1ipwA1 TRP 149 HZ2 -0.03 -0.04 -0.08 -0.04 7.44 7.26 1ipwA1 TRP 149 HZ3 -0.04 -0.02 -0.03 -0.04 7.13 7.01 1ipwA1 TRP 149 HH2 -0.03 -0.04 -0.06 -0.04 7.19 7.03 1ipwA1 VAL 150 H -0.05 0.31 0.20 -0.55 8.24 8.14 1ipwA1 VAL 150 HA -0.58 0.19 0.85 -0.75 4.13 3.84 1ipwA1 VAL 150 HB -0.11 0.16 -0.06 -0.04 2.12 2.07 1ipwA1 VAL 150 HG13 -0.14 -0.05 -0.26 -0.04 0.97 0.48 1ipwA1 VAL 150 HG23 -0.04 -0.02 -0.30 -0.04 0.95 0.56 1ipwA1 LYS 151 H -0.40 0.26 0.12 -0.55 8.42 7.84 1ipwA1 LYS 151 HA -0.18 0.14 0.76 -0.75 4.32 4.29 1ipwA1 LYS 151 HB2 -0.70 0.04 -0.11 -0.04 1.87 1.06 1ipwA1 LYS 151 HB3 -0.29 -0.11 0.20 -0.04 1.79 1.54 1ipwA1 LYS 151 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.35 1ipwA1 LYS 151 HG3 -0.05 0.05 -0.03 -0.04 1.46 1.40 1ipwA1 LYS 151 HD2 0.10 0.06 0.13 -0.04 1.69 1.94 1ipwA1 LYS 151 HD3 0.38 0.02 -0.01 -0.04 1.68 2.03 1ipwA1 LYS 151 HE2 0.19 -0.04 -0.00 -0.04 2.99 3.10 1ipwA1 LYS 151 HE3 0.11 -0.01 0.02 -0.04 2.99 3.07 1ipwA1 VAL 152 H -0.11 0.19 0.04 -0.55 8.24 7.81 1ipwA1 VAL 152 HA -0.16 0.00 0.49 -0.75 4.13 3.70 1ipwA1 VAL 152 HB -0.05 0.01 0.09 -0.04 2.12 2.14 1ipwA1 VAL 152 HG13 -0.15 -0.01 -0.18 -0.04 0.97 0.59 1ipwA1 VAL 152 HG23 -0.05 0.01 -0.04 -0.04 0.95 0.83 1ipwA1 GLU 153 H -0.16 0.55 0.60 -0.55 8.60 9.04 1ipwA1 GLU 153 HA -0.06 0.15 0.89 -0.75 4.29 4.51 1ipwA1 GLU 153 HB2 -0.11 0.05 -0.02 -0.04 2.09 1.97 1ipwA1 GLU 153 HB3 -0.06 -0.06 0.00 -0.04 1.99 1.83 1ipwA1 GLU 153 HG2 -0.07 0.00 -0.05 -0.04 2.34 2.18 1ipwA1 GLU 153 HG3 -0.12 0.12 -0.01 -0.04 2.34 2.30 1ipwA1 GLY 154 H -0.22 0.40 0.34 -0.55 8.43 8.41 1ipwA1 GLY 154 HA2 -0.07 0.01 0.32 -0.51 4.01 3.76 1ipwA1 GLY 154 HA3 -0.02 0.17 0.67 -0.51 4.01 4.32 1ipwA1 TRP 155 H 0.25 0.12 0.21 -0.55 7.97 8.01 1ipwA1 TRP 155 HA -0.00 0.30 1.00 -0.75 4.62 5.16 1ipwA1 TRP 155 HB2 0.01 -0.02 0.10 -0.04 3.23 3.28 1ipwA1 TRP 155 HB3 0.01 -0.01 0.10 -0.04 3.23 3.28 1ipwA1 TRP 155 HD1 0.02 0.00 0.01 -0.04 7.22 7.21 1ipwA1 TRP 155 HE1 0.04 0.04 -0.09 -0.04 10.20 10.14 1ipwA1 TRP 155 HE3 0.01 -0.06 -0.13 -0.04 7.59 7.37 1ipwA1 TRP 155 HZ2 0.07 0.20 0.09 -0.04 7.44 7.76 1ipwA1 TRP 155 HZ3 0.03 0.00 -0.17 -0.04 7.13 6.95 1ipwA1 TRP 155 HH2 0.07 0.02 -0.05 -0.04 7.19 7.20 1ipwA1 GLU 156 H 0.25 0.35 0.45 -0.55 8.60 9.11 1ipwA1 GLU 156 HA 0.10 0.14 0.74 -0.75 4.29 4.51 1ipwA1 GLU 156 HB2 0.04 0.05 0.05 -0.04 2.09 2.18 1ipwA1 GLU 156 HB3 0.04 -0.11 0.11 -0.04 1.99 1.99 1ipwA1 GLU 156 HG2 0.04 0.02 0.10 -0.04 2.34 2.45 1ipwA1 GLU 156 HG3 0.02 0.08 -0.47 -0.04 2.34 1.93 1ipwA1 ASN 157 H 0.06 0.15 0.17 -0.55 8.53 8.36 1ipwA1 ASN 157 HA 0.06 0.17 0.71 -0.75 4.76 4.95 1ipwA1 ASN 157 HB2 0.02 -0.05 0.26 -0.04 2.88 3.08 1ipwA1 ASN 157 HB3 0.04 0.11 0.17 -0.04 2.79 3.07 1ipwA1 ASN 157 HD21 0.02 0.07 0.04 -0.04 7.03 7.12 1ipwA1 ASN 157 HD22 0.02 0.08 0.07 -0.04 7.74 7.88 1ipwA1 ALA 158 H 0.02 0.18 0.22 -0.55 8.40 8.27 1ipwA1 ALA 158 HA 0.02 0.06 0.09 -0.75 4.34 3.76 1ipwA1 ALA 158 HB3 0.00 0.09 0.18 -0.04 1.41 1.64 1ipwA1 GLU 159 H 0.01 0.06 -0.16 -0.55 8.60 7.96 1ipwA1 GLU 159 HA 0.01 0.14 0.38 -0.75 4.29 4.06 1ipwA1 GLU 159 HB2 0.01 -0.09 0.07 -0.04 2.09 2.04 1ipwA1 GLU 159 HB3 0.01 0.08 -0.05 -0.04 1.99 1.99 1ipwA1 GLU 159 HG2 0.01 -0.04 0.06 -0.04 2.34 2.32 1ipwA1 GLU 159 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 1ipwA1 ALA 160 H 0.02 0.06 -0.26 -0.55 8.40 7.67 1ipwA1 ALA 160 HA 0.01 0.09 0.40 -0.75 4.34 4.09 1ipwA1 ALA 160 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 1ipwA1 ALA 161 H 0.02 0.39 -0.38 -0.55 8.40 7.88 1ipwA1 ALA 161 HA 0.01 0.04 0.29 -0.75 4.34 3.93 1ipwA1 ALA 161 HB3 0.03 0.02 -0.09 -0.04 1.41 1.33 1ipwA1 LYS 162 H 0.01 0.71 -0.08 -0.55 8.42 8.51 1ipwA1 LYS 162 HA -0.00 0.06 0.41 -0.75 4.32 4.03 1ipwA1 LYS 162 HB2 0.00 0.03 0.16 -0.04 1.87 2.03 1ipwA1 LYS 162 HB3 -0.01 -0.07 0.05 -0.04 1.79 1.73 1ipwA1 LYS 162 HG2 -0.01 0.03 -0.01 -0.04 1.46 1.43 1ipwA1 LYS 162 HG3 -0.00 0.32 0.00 -0.04 1.46 1.74 1ipwA1 LYS 162 HD2 -0.01 -0.07 -0.10 -0.04 1.69 1.46 1ipwA1 LYS 162 HD3 -0.01 0.10 -0.08 -0.04 1.68 1.64 1ipwA1 LYS 162 HE2 -0.00 -0.10 -0.27 -0.04 2.99 2.57 1ipwA1 LYS 162 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.84 1ipwA1 ALA 163 H 0.01 0.52 -0.21 -0.55 8.40 8.18 1ipwA1 ALA 163 HA 0.01 -0.00 0.34 -0.75 4.34 3.94 1ipwA1 ALA 163 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1ipwA1 GLU 164 H 0.01 0.45 -0.30 -0.55 8.60 8.21 1ipwA1 GLU 164 HA 0.01 0.01 0.44 -0.75 4.29 3.99 1ipwA1 GLU 164 HB2 -0.00 0.00 0.08 -0.04 2.09 2.13 1ipwA1 GLU 164 HB3 0.00 0.21 0.14 -0.04 1.99 2.30 1ipwA1 GLU 164 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.21 1ipwA1 GLU 164 HG3 0.01 0.00 -0.23 -0.04 2.34 2.08 1ipwA1 ILE 165 H 0.01 0.40 -0.23 -0.55 8.25 7.88 1ipwA1 ILE 165 HA 0.04 0.02 0.42 -0.75 4.18 3.90 1ipwA1 ILE 165 HB -0.01 0.13 0.21 -0.04 1.89 2.18 1ipwA1 ILE 165 HG12 0.00 -0.05 -0.02 -0.04 1.49 1.39 1ipwA1 ILE 165 HG13 0.00 0.18 0.06 -0.04 1.21 1.42 1ipwA1 ILE 165 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1ipwA1 ILE 165 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 1ipwA1 VAL 166 H 0.03 0.53 -0.05 -0.55 8.24 8.20 1ipwA1 VAL 166 HA 0.10 0.02 0.39 -0.75 4.13 3.89 1ipwA1 VAL 166 HB 0.03 0.07 0.16 -0.04 2.12 2.34 1ipwA1 VAL 166 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 1ipwA1 VAL 166 HG23 0.01 0.03 -0.00 -0.04 0.95 0.95 1ipwA1 ALA 167 H 0.04 0.62 -0.06 -0.55 8.40 8.45 1ipwA1 ALA 167 HA 0.03 0.00 0.43 -0.75 4.34 4.06 1ipwA1 ALA 167 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 1ipwA1 SER 168 H 0.06 0.47 -0.28 -0.55 8.46 8.16 1ipwA1 SER 168 HA 0.03 0.25 0.47 -0.75 4.49 4.48 1ipwA1 SER 168 HB2 0.07 0.07 0.07 -0.04 3.95 4.12 1ipwA1 SER 168 HB3 0.05 -0.19 -0.23 -0.04 3.93 3.53 1ipwA1 PHE 169 H 0.21 0.46 -0.14 -0.55 8.34 8.31 1ipwA1 PHE 169 HA 0.04 0.27 0.73 -0.75 4.62 4.90 1ipwA1 PHE 169 HB2 0.02 0.02 0.15 -0.04 3.15 3.30 1ipwA1 PHE 169 HB3 0.01 -0.01 0.23 -0.04 3.06 3.25 1ipwA1 PHE 169 HD2 0.04 0.15 0.06 -0.04 7.28 7.49 1ipwA1 PHE 169 HE2 0.04 -0.03 0.02 -0.04 7.38 7.37 1ipwA1 PHE 169 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26 1ipwA1 GLU 170 H 0.13 0.63 0.06 -0.55 8.60 8.87 1ipwA1 GLU 170 HA -0.16 0.00 0.38 -0.75 4.29 3.76 1ipwA1 GLU 170 HB2 0.02 0.10 0.18 -0.04 2.09 2.36 1ipwA1 GLU 170 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.93 1ipwA1 GLU 170 HG2 0.14 0.14 0.13 -0.04 2.34 2.71 1ipwA1 GLU 170 HG3 0.05 -0.07 0.02 -0.04 2.34 2.30 1ipwA1 ARG 171 H -0.01 0.52 -0.21 -0.55 8.46 8.21 1ipwA1 ARG 171 HA -0.03 -0.04 0.38 -0.75 4.34 3.89 1ipwA1 ARG 171 HB2 -0.00 -0.02 0.14 -0.04 1.90 1.98 1ipwA1 ARG 171 HB3 -0.00 0.11 0.15 -0.04 1.80 2.01 1ipwA1 ARG 171 HG2 -0.02 0.02 -0.11 -0.04 1.67 1.52 1ipwA1 ARG 171 HG3 -0.01 -0.11 0.05 -0.04 1.67 1.55 1ipwA1 ARG 171 HD2 -0.00 0.42 -0.04 -0.04 3.22 3.56 1ipwA1 ARG 171 HD3 -0.01 -0.05 -0.14 -0.04 3.22 2.98 1ipwA1 ALA 172 H -0.08 0.30 -0.63 -0.55 8.40 7.44 1ipwA1 ALA 172 HA -0.04 0.04 0.56 -0.75 4.34 4.14 1ipwA1 ALA 172 HB3 -0.05 -0.00 -0.07 -0.04 1.41 1.25 1ipwA1 LYS 173 H -0.21 0.37 -0.28 -0.55 8.42 7.75 1ipwA1 LYS 173 HA -0.17 0.05 0.28 -0.75 4.32 3.72 1ipwA1 LYS 173 HB2 -0.18 0.24 0.17 -0.04 1.87 2.06 1ipwA1 LYS 173 HB3 -0.14 -0.10 0.08 -0.04 1.79 1.59 1ipwA1 LYS 173 HG2 -0.32 -0.04 0.01 -0.04 1.46 1.07 1ipwA1 LYS 173 HG3 -0.63 0.16 -0.00 -0.04 1.46 0.94 1ipwA1 LYS 173 HD2 -0.24 -0.04 0.00 -0.04 1.69 1.38 1ipwA1 LYS 173 HD3 -0.13 -0.04 0.03 -0.04 1.68 1.49 1ipwA1 LYS 173 HE2 -0.14 -0.01 0.00 -0.04 2.99 2.81 1ipwA1 LYS 173 HE3 -0.36 0.02 -0.02 -0.04 2.99 2.59