============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 4 1.000 57.318 26.505 45.595 -99.200 -91.000 PHE 8 1.000 52.831 25.397 42.518 -99.200 -91.000 PHE 57 1.000 39.241 28.475 35.348 -99.200 -91.000 TYR 102 0.840 62.113 24.517 45.553 -99.200 -91.000 PHE 104 1.000 53.793 20.898 46.607 -99.200 -91.000 HIS 116 0.900 34.663 33.754 43.700 -99.200 -91.000 HIS 120 0.900 46.071 32.204 48.085 -99.200 -91.000 PHE 130 1.000 48.395 32.108 33.157 -99.200 -91.000 TYR 134 0.840 36.296 31.511 23.486 -99.200 -91.000 TYR 138 0.840 42.270 37.526 37.314 -99.200 -91.000 PHE 143 1.000 54.775 26.284 49.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iicA1 ASN 2 HA 0.04 -0.04 0.25 -0.75 4.76 4.26 3iicA1 ASN 2 HB2 0.03 0.08 0.06 -0.04 2.88 3.00 3iicA1 ASN 2 HB3 0.08 -0.23 -0.05 -0.04 2.79 2.55 3iicA1 ASN 2 HD21 0.16 0.05 -0.00 -0.04 7.03 7.20 3iicA1 ASN 2 HD22 0.30 0.02 -0.03 -0.04 7.74 8.00 3iicA1 VAL 3 H 0.04 0.18 0.12 -0.55 8.24 8.03 3iicA1 VAL 3 HA 0.04 0.10 0.55 -0.75 4.13 4.06 3iicA1 VAL 3 HB 0.03 -0.00 0.10 -0.04 2.12 2.21 3iicA1 VAL 3 HG13 0.02 0.02 -0.00 -0.04 0.97 0.96 3iicA1 VAL 3 HG23 0.02 0.02 0.05 -0.04 0.95 1.01 3iicA1 ASP 4 H 0.06 0.07 -0.17 -0.55 8.40 7.81 3iicA1 ASP 4 HA 0.02 0.10 0.46 -0.75 4.63 4.45 3iicA1 ASP 4 HB2 0.13 0.01 -0.07 -0.04 2.71 2.73 3iicA1 ASP 4 HB3 0.11 0.08 -0.02 -0.04 2.70 2.83 3iicA1 PHE 5 H 0.06 0.08 -0.43 -0.55 8.34 7.50 3iicA1 PHE 5 HA -0.41 0.14 0.64 -0.75 4.62 4.24 3iicA1 PHE 5 HB2 -0.55 -0.06 0.01 -0.04 3.15 2.50 3iicA1 PHE 5 HB3 -0.20 0.18 0.05 -0.04 3.06 3.05 3iicA1 PHE 5 HD2 -0.81 0.00 -0.18 -0.04 7.28 6.25 3iicA1 PHE 5 HE2 -0.37 -0.00 -0.18 -0.04 7.38 6.78 3iicA1 PHE 5 HZ -1.65 0.02 -0.19 -0.04 7.32 5.47 3iicA1 ILE 6 H 0.11 0.45 0.01 -0.55 8.25 8.27 3iicA1 ILE 6 HA 0.18 0.06 0.39 -0.75 4.18 4.06 3iicA1 ILE 6 HB 0.07 -0.04 0.15 -0.04 1.89 2.03 3iicA1 ILE 6 HG12 0.11 -0.02 -0.05 -0.04 1.49 1.49 3iicA1 ILE 6 HG13 0.14 0.20 0.02 -0.04 1.21 1.53 3iicA1 ILE 6 HG23 0.07 -0.02 -0.15 -0.04 0.93 0.79 3iicA1 ILE 6 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.77 3iicA1 ASN 7 H 0.02 0.54 -0.05 -0.55 8.53 8.50 3iicA1 ASN 7 HA 0.04 -0.06 0.33 -0.75 4.76 4.32 3iicA1 ASN 7 HB2 -0.00 0.14 0.11 -0.04 2.88 3.08 3iicA1 ASN 7 HB3 0.00 -0.06 -0.04 -0.04 2.79 2.65 3iicA1 ASN 7 HD21 0.02 -0.06 -0.01 -0.04 7.03 6.95 3iicA1 ASN 7 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.68 3iicA1 PRO 8 HA -0.12 -0.00 0.44 -0.51 4.44 4.25 3iicA1 PRO 8 HB2 -0.55 0.11 0.00 -0.04 2.28 1.80 3iicA1 PRO 8 HB3 -0.27 -0.01 0.09 -0.04 2.02 1.78 3iicA1 PRO 8 HG2 -0.24 0.16 0.00 -0.04 2.03 1.92 3iicA1 PRO 8 HG3 -0.13 -0.04 -0.02 -0.04 2.03 1.81 3iicA1 PRO 8 HD2 -0.15 0.14 -0.67 -0.04 3.68 2.96 3iicA1 PRO 8 HD3 -0.07 0.04 -0.07 -0.04 3.65 3.50 3iicA1 PHE 9 H -0.08 0.43 -0.22 -0.55 8.34 7.91 3iicA1 PHE 9 HA -0.05 0.08 0.44 -0.75 4.62 4.34 3iicA1 PHE 9 HB2 -0.06 0.15 0.11 -0.04 3.15 3.30 3iicA1 PHE 9 HB3 -0.03 -0.05 -0.05 -0.04 3.06 2.89 3iicA1 PHE 9 HD2 -0.16 0.07 -0.00 -0.04 7.28 7.14 3iicA1 PHE 9 HE2 -0.68 0.02 -0.11 -0.04 7.38 6.56 3iicA1 PHE 9 HZ -0.55 0.01 -0.17 -0.04 7.32 6.57 3iicA1 LEU 10 H 0.12 0.35 -0.13 -0.55 8.37 8.16 3iicA1 LEU 10 HA 0.09 0.03 0.39 -0.75 4.35 4.10 3iicA1 LEU 10 HB2 0.10 0.08 0.12 -0.04 1.64 1.91 3iicA1 LEU 10 HB3 0.25 -0.02 0.01 -0.04 1.64 1.84 3iicA1 LEU 10 HG 0.13 0.13 -0.09 -0.04 1.64 1.76 3iicA1 LEU 10 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.93 3iicA1 LEU 10 HD23 0.23 -0.01 -0.10 -0.04 0.89 0.97 3iicA1 ASP 11 H 0.02 0.68 0.01 -0.55 8.40 8.56 3iicA1 ASP 11 HA 0.01 0.01 0.43 -0.75 4.63 4.32 3iicA1 ASP 11 HB2 -0.04 0.11 0.08 -0.04 2.71 2.82 3iicA1 ASP 11 HB3 -0.02 -0.05 -0.02 -0.04 2.70 2.57 3iicA1 SER 12 H -0.03 0.48 -0.29 -0.55 8.46 8.06 3iicA1 SER 12 HA -0.03 -0.02 0.44 -0.75 4.49 4.12 3iicA1 SER 12 HB2 -0.01 0.12 0.12 -0.04 3.95 4.14 3iicA1 SER 12 HB3 -0.02 -0.05 0.08 -0.04 3.93 3.91 3iicA1 LEU 13 H -0.04 0.46 -0.15 -0.55 8.37 8.09 3iicA1 LEU 13 HA -0.05 0.07 0.50 -0.75 4.35 4.12 3iicA1 LEU 13 HB2 -0.11 0.06 0.11 -0.04 1.64 1.67 3iicA1 LEU 13 HB3 -0.28 0.16 0.16 -0.04 1.64 1.64 3iicA1 LEU 13 HG -0.40 -0.01 -0.22 -0.04 1.64 0.97 3iicA1 LEU 13 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 3iicA1 LEU 13 HD23 -0.66 -0.02 -0.09 -0.04 0.89 0.07 3iicA1 LEU 14 H -0.11 0.44 -0.13 -0.55 8.37 8.02 3iicA1 LEU 14 HA -0.09 0.04 0.41 -0.75 4.35 3.95 3iicA1 LEU 14 HB2 -0.02 0.05 0.15 -0.04 1.64 1.79 3iicA1 LEU 14 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.65 3iicA1 LEU 14 HG -0.11 0.15 0.07 -0.04 1.64 1.71 3iicA1 LEU 14 HD13 0.16 -0.01 0.03 -0.04 0.93 1.07 3iicA1 LEU 14 HD23 -0.18 -0.03 -0.06 -0.04 0.89 0.58 3iicA1 ASN 15 H -0.03 0.57 -0.09 -0.55 8.53 8.43 3iicA1 ASN 15 HA -0.01 0.00 0.38 -0.75 4.76 4.37 3iicA1 ASN 15 HB2 -0.02 0.00 0.18 -0.04 2.88 3.00 3iicA1 ASN 15 HB3 -0.02 0.00 0.02 -0.04 2.79 2.75 3iicA1 ASN 15 HD21 -0.02 -0.09 -0.06 -0.04 7.03 6.83 3iicA1 ASN 15 HD22 -0.02 -0.03 -0.10 -0.04 7.74 7.55 3iicA1 VAL 16 H -0.02 0.79 -0.07 -0.55 8.24 8.39 3iicA1 VAL 16 HA -0.01 -0.02 0.50 -0.75 4.13 3.85 3iicA1 VAL 16 HB 0.00 0.08 0.21 -0.04 2.12 2.37 3iicA1 VAL 16 HG13 0.02 0.02 -0.05 -0.04 0.97 0.91 3iicA1 VAL 16 HG23 0.00 0.02 0.06 -0.04 0.95 1.00 3iicA1 LEU 17 H -0.02 0.53 -0.08 -0.55 8.37 8.26 3iicA1 LEU 17 HA 0.01 0.05 0.40 -0.75 4.35 4.06 3iicA1 LEU 17 HB2 -0.02 0.04 0.12 -0.04 1.64 1.74 3iicA1 LEU 17 HB3 0.02 -0.00 -0.02 -0.04 1.64 1.59 3iicA1 LEU 17 HG 0.03 0.06 0.05 -0.04 1.64 1.74 3iicA1 LEU 17 HD13 -0.03 -0.04 -0.12 -0.04 0.93 0.70 3iicA1 LEU 17 HD23 0.14 -0.02 -0.05 -0.04 0.89 0.92 3iicA1 LYS 18 H -0.01 0.40 -0.22 -0.55 8.42 8.04 3iicA1 LYS 18 HA 0.00 -0.05 0.53 -0.75 4.32 4.04 3iicA1 LYS 18 HB2 0.00 0.02 0.09 -0.04 1.87 1.94 3iicA1 LYS 18 HB3 -0.00 0.04 0.14 -0.04 1.79 1.93 3iicA1 LYS 18 HG2 0.00 -0.08 -0.04 -0.04 1.46 1.30 3iicA1 LYS 18 HG3 0.00 0.01 -0.17 -0.04 1.46 1.25 3iicA1 THR 19 H -0.01 0.48 -0.09 -0.55 8.28 8.11 3iicA1 THR 19 HA -0.01 -0.05 0.26 -0.75 4.39 3.84 3iicA1 THR 19 HB -0.01 0.18 0.19 -0.04 4.32 4.64 3iicA1 THR 19 HG23 -0.01 -0.04 0.06 -0.04 1.22 1.19 3iicA1 ALA 21 HA -0.03 -0.05 0.30 -0.75 4.34 3.81 3iicA1 ALA 21 HB3 -0.04 -0.02 0.15 -0.04 1.41 1.46 3iicA1 ASN 22 H -0.01 0.52 -0.13 -0.55 8.53 8.36 3iicA1 ASN 22 HA 0.00 0.02 0.32 -0.75 4.76 4.35 3iicA1 ASN 22 HB2 -0.00 -0.00 -0.11 -0.04 2.88 2.72 3iicA1 ASN 22 HB3 0.00 0.10 0.09 -0.04 2.79 2.94 3iicA1 ASN 22 HD21 0.01 -0.10 0.02 -0.04 7.03 6.92 3iicA1 ASN 22 HD22 0.00 0.01 0.02 -0.04 7.74 7.74 3iicA1 GLU 24 HA 0.04 -0.10 0.23 -0.75 4.29 3.71 3iicA1 GLU 24 HB2 0.04 -0.03 0.11 -0.04 2.09 2.17 3iicA1 GLU 24 HB3 0.04 -0.02 -0.05 -0.04 1.99 1.92 3iicA1 GLU 24 HG2 0.02 -0.02 -0.05 -0.04 2.34 2.25 3iicA1 GLU 24 HG3 0.03 0.07 -0.40 -0.04 2.34 1.99 3iicA1 LEU 25 H 0.06 0.09 0.11 -0.55 8.37 8.08 3iicA1 LEU 25 HA 0.09 0.24 0.83 -0.75 4.35 4.77 3iicA1 LEU 25 HB2 0.14 -0.06 -0.04 -0.04 1.64 1.64 3iicA1 LEU 25 HB3 0.18 -0.08 -0.18 -0.04 1.64 1.53 3iicA1 LEU 25 HG 0.06 0.04 -0.18 -0.04 1.64 1.52 3iicA1 LEU 25 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.81 3iicA1 LEU 25 HD23 0.11 0.04 -0.24 -0.04 0.89 0.75 3iicA1 LYS 26 H 0.08 0.64 0.29 -0.55 8.42 8.86 3iicA1 LYS 26 HA 0.06 0.18 0.78 -0.75 4.32 4.60 3iicA1 LYS 26 HB2 0.02 0.01 0.03 -0.04 1.87 1.89 3iicA1 LYS 26 HB3 0.00 -0.09 0.14 -0.04 1.79 1.80 3iicA1 LYS 26 HG2 -0.04 0.10 -0.19 -0.04 1.46 1.29 3iicA1 LYS 26 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 3iicA1 LYS 26 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 3iicA1 LYS 26 HD3 -0.02 -0.07 -0.04 -0.04 1.68 1.52 3iicA1 PRO 27 HA -0.78 0.23 0.79 -0.51 4.44 4.17 3iicA1 PRO 27 HB2 -0.25 0.08 0.03 -0.04 2.28 2.09 3iicA1 PRO 27 HB3 -0.47 -0.00 0.13 -0.04 2.02 1.63 3iicA1 PRO 27 HG2 -0.04 -0.02 0.12 -0.04 2.03 2.05 3iicA1 PRO 27 HG3 0.05 0.01 0.09 -0.04 2.03 2.13 3iicA1 PRO 27 HD2 0.03 0.04 0.29 -0.04 3.68 4.00 3iicA1 PRO 27 HD3 0.18 0.22 0.18 -0.04 3.65 4.19 3iicA1 GLY 28 H -0.40 0.63 0.30 -0.55 8.43 8.41 3iicA1 GLY 28 HA2 -0.11 0.12 0.81 -0.51 4.01 4.32 3iicA1 GLY 28 HA3 -0.13 -0.05 0.33 -0.51 4.01 3.65 3iicA1 LYS 29 H -0.06 0.06 0.16 -0.55 8.42 8.02 3iicA1 LYS 29 HA -0.06 0.12 0.42 -0.75 4.32 4.05 3iicA1 LYS 29 HB2 -0.03 -0.04 0.14 -0.04 1.87 1.90 3iicA1 LYS 29 HB3 -0.03 0.06 0.09 -0.04 1.79 1.87 3iicA1 LYS 29 HG2 -0.04 -0.05 0.10 -0.04 1.46 1.44 3iicA1 LYS 29 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.43 3iicA1 LYS 29 HD2 -0.05 0.05 -0.16 -0.04 1.69 1.49 3iicA1 LYS 29 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 3iicA1 LYS 29 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.90 3iicA1 LYS 29 HE3 -0.03 0.04 0.01 -0.04 2.99 2.98 3iicA1 PRO 30 HA -0.03 0.29 0.84 -0.51 4.44 5.03 3iicA1 PRO 30 HB2 -0.02 -0.02 -0.02 -0.04 2.28 2.18 3iicA1 PRO 30 HB3 -0.04 0.04 0.02 -0.04 2.02 2.00 3iicA1 PRO 30 HG2 -0.02 -0.04 0.03 -0.04 2.03 1.97 3iicA1 PRO 30 HG3 -0.03 0.03 0.06 -0.04 2.03 2.04 3iicA1 PRO 30 HD2 -0.03 0.01 0.23 -0.04 3.68 3.84 3iicA1 PRO 30 HD3 -0.06 0.24 0.25 -0.04 3.65 4.04 3iicA1 ASN 31 H -0.01 0.68 0.35 -0.55 8.53 9.00 3iicA1 ASN 31 HA -0.02 0.07 0.86 -0.75 4.76 4.93 3iicA1 ASN 31 HB2 -0.01 0.06 0.14 -0.04 2.88 3.02 3iicA1 ASN 31 HB3 -0.02 0.01 0.24 -0.04 2.79 2.97 3iicA1 ASN 31 HD21 -0.02 -0.03 0.06 -0.04 7.03 7.00 3iicA1 ASN 31 HD22 -0.02 0.03 0.05 -0.04 7.74 7.76 3iicA1 LEU 32 H -0.01 0.16 0.16 -0.55 8.37 8.13 3iicA1 LEU 32 HA -0.02 0.36 0.89 -0.75 4.35 4.83 3iicA1 LEU 32 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.64 3iicA1 LEU 32 HB3 -0.01 0.06 0.22 -0.04 1.64 1.87 3iicA1 LEU 32 HG -0.01 0.01 -0.14 -0.04 1.64 1.46 3iicA1 LEU 32 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 3iicA1 LEU 32 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 3iicA1 LYS 33 H -0.02 -0.08 0.01 -0.55 8.42 7.78 3iicA1 LYS 33 HA -0.01 0.27 0.96 -0.75 4.32 4.79 3iicA1 LYS 33 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 3iicA1 LYS 33 HB3 -0.01 0.03 0.00 -0.04 1.79 1.77 3iicA1 LYS 33 HG2 -0.01 -0.12 -0.16 -0.04 1.46 1.13 3iicA1 LYS 33 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.41 3iicA1 LYS 33 HD2 -0.01 0.16 -0.06 -0.04 1.69 1.74 3iicA1 LYS 33 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 3iicA1 LYS 33 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 3iicA1 LYS 33 HE3 -0.01 0.02 0.06 -0.04 2.99 3.02 3iicA1 LYS 34 H -0.02 0.07 0.05 -0.55 8.42 7.96 3iicA1 LYS 34 HA -0.02 0.16 0.85 -0.75 4.32 4.55 3iicA1 LYS 34 HB2 -0.02 0.02 -0.22 -0.04 1.87 1.62 3iicA1 LYS 34 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.69 3iicA1 LYS 34 HG2 -0.02 -0.05 -0.08 -0.04 1.46 1.27 3iicA1 LYS 34 HG3 -0.02 0.24 -0.14 -0.04 1.46 1.50 3iicA1 LYS 34 HD2 -0.01 0.02 0.08 -0.04 1.69 1.74 3iicA1 LYS 34 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.56 3iicA1 LYS 34 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.87 3iicA1 LYS 34 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.90 3iicA1 ASP 35 H -0.02 0.19 0.10 -0.55 8.40 8.11 3iicA1 ASP 35 HA -0.05 0.10 0.76 -0.75 4.63 4.69 3iicA1 ASP 35 HB2 -0.03 0.01 0.22 -0.04 2.71 2.86 3iicA1 ASP 35 HB3 -0.05 0.05 -0.07 -0.04 2.70 2.59 3iicA1 ASN 36 H -0.02 0.39 0.25 -0.55 8.53 8.59 3iicA1 ASN 36 HA -0.02 -0.05 0.14 -0.75 4.76 4.08 3iicA1 ASN 36 HB2 0.00 -0.09 -0.29 -0.04 2.88 2.46 3iicA1 ASN 36 HB3 -0.01 0.14 0.16 -0.04 2.79 3.04 3iicA1 ASN 36 HD21 -0.00 -0.00 -0.06 -0.04 7.03 6.93 3iicA1 ASN 36 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 3iicA1 LEU 37 H -0.08 -0.11 -0.16 -0.55 8.37 7.47 3iicA1 LEU 37 HA -0.06 0.21 0.73 -0.75 4.35 4.48 3iicA1 LEU 37 HB2 -0.09 -0.05 -0.02 -0.04 1.64 1.44 3iicA1 LEU 37 HB3 -0.06 0.00 -0.07 -0.04 1.64 1.47 3iicA1 LEU 37 HG -0.04 0.09 -0.51 -0.04 1.64 1.14 3iicA1 LEU 37 HD13 -0.03 0.00 -0.10 -0.04 0.93 0.76 3iicA1 LEU 37 HD23 -0.03 0.03 -0.16 -0.04 0.89 0.69 3iicA1 ALA 38 H -0.22 -0.07 0.08 -0.55 8.40 7.65 3iicA1 ALA 38 HA -0.37 0.07 0.38 -0.75 4.34 3.67 3iicA1 ALA 38 HB3 -1.15 0.01 0.02 -0.04 1.41 0.25 3iicA1 LYS 39 H -0.17 0.10 0.17 -0.55 8.42 7.97 3iicA1 LYS 39 HA -0.14 0.46 0.81 -0.75 4.32 4.70 3iicA1 LYS 39 HB2 -0.03 -0.08 0.08 -0.04 1.87 1.80 3iicA1 LYS 39 HB3 -0.05 -0.09 -0.01 -0.04 1.79 1.59 3iicA1 LYS 39 HG2 -0.05 0.16 -0.27 -0.04 1.46 1.26 3iicA1 LYS 39 HG3 -0.07 0.09 -0.25 -0.04 1.46 1.20 3iicA1 LYS 39 HD2 -0.02 -0.07 -0.02 -0.04 1.69 1.54 3iicA1 LYS 39 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.58 3iicA1 LYS 39 HE2 -0.01 0.09 -0.05 -0.04 2.99 2.98 3iicA1 LYS 39 HE3 -0.03 0.05 -0.08 -0.04 2.99 2.89 3iicA1 GLY 40 H -0.29 0.62 0.18 -0.55 8.43 8.40 3iicA1 GLY 40 HA2 -0.01 0.01 0.39 -0.51 4.01 3.90 3iicA1 GLY 40 HA3 -0.08 0.05 0.17 -0.51 4.01 3.63 3iicA1 ASP 41 H 0.04 0.60 0.38 -0.55 8.40 8.87 3iicA1 ASP 41 HA 0.07 0.38 0.86 -0.75 4.63 5.19 3iicA1 ASP 41 HB2 0.08 0.05 0.10 -0.04 2.71 2.91 3iicA1 ASP 41 HB3 0.07 -0.01 0.07 -0.04 2.70 2.80 3iicA1 VAL 42 H 0.18 0.36 0.25 -0.55 8.24 8.48 3iicA1 VAL 42 HA 0.24 0.35 0.83 -0.75 4.13 4.80 3iicA1 VAL 42 HB 0.10 -0.03 -0.04 -0.04 2.12 2.12 3iicA1 VAL 42 HG13 0.13 -0.02 -0.05 -0.04 0.97 0.99 3iicA1 VAL 42 HG23 0.09 0.02 -0.10 -0.04 0.95 0.91 3iicA1 SER 43 H 0.17 0.65 0.32 -0.55 8.46 9.05 3iicA1 SER 43 HA 0.23 0.28 1.07 -0.75 4.49 5.31 3iicA1 SER 43 HB2 0.19 -0.06 -0.05 -0.04 3.95 3.99 3iicA1 SER 43 HB3 0.16 0.07 -0.14 -0.04 3.93 3.98 3iicA1 GLY 44 H 0.16 0.67 0.38 -0.55 8.43 9.09 3iicA1 GLY 44 HA2 0.07 0.22 1.01 -0.51 4.01 4.81 3iicA1 GLY 44 HA3 0.11 0.07 0.33 -0.51 4.01 4.01 3iicA1 LEU 45 H 0.04 0.81 0.39 -0.55 8.37 9.06 3iicA1 LEU 45 HA 0.04 0.29 1.06 -0.75 4.35 4.98 3iicA1 LEU 45 HB2 -0.01 -0.04 0.07 -0.04 1.64 1.61 3iicA1 LEU 45 HB3 -0.04 0.01 -0.00 -0.04 1.64 1.56 3iicA1 LEU 45 HG 0.04 0.09 -0.37 -0.04 1.64 1.36 3iicA1 LEU 45 HD13 0.02 -0.01 -0.34 -0.04 0.93 0.56 3iicA1 LEU 45 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.65 3iicA1 ILE 46 H 0.02 0.66 0.35 -0.55 8.25 8.74 3iicA1 ILE 46 HA 0.03 0.12 0.76 -0.75 4.18 4.33 3iicA1 ILE 46 HB 0.06 -0.07 -0.36 -0.04 1.89 1.48 3iicA1 ILE 46 HG12 0.09 0.27 -0.17 -0.04 1.49 1.63 3iicA1 ILE 46 HG13 0.06 -0.01 -0.31 -0.04 1.21 0.90 3iicA1 ILE 46 HG23 0.09 0.00 -0.09 -0.04 0.93 0.90 3iicA1 ILE 46 HD13 0.10 0.00 -0.11 -0.04 0.88 0.83 3iicA1 GLY 47 H 0.02 0.19 0.07 -0.55 8.43 8.16 3iicA1 GLY 47 HA2 -0.02 0.18 0.78 -0.51 4.01 4.44 3iicA1 GLY 47 HA3 -0.01 0.00 0.32 -0.51 4.01 3.82 3iicA1 VAL 49 HA 0.02 -0.05 0.48 -0.75 4.13 3.82 3iicA1 VAL 49 HB 0.09 -0.04 0.13 -0.04 2.12 2.26 3iicA1 VAL 49 HG13 0.05 -0.01 -0.04 -0.04 0.97 0.93 3iicA1 VAL 49 HG23 0.01 -0.02 0.04 -0.04 0.95 0.94 3iicA1 GLY 50 H 0.16 0.41 0.19 -0.55 8.43 8.64 3iicA1 GLY 50 HA2 0.22 0.08 0.80 -0.51 4.01 4.60 3iicA1 GLY 50 HA3 0.31 0.19 0.44 -0.51 4.01 4.44 3iicA1 PRO 51 HA 0.06 -0.01 0.61 -0.51 4.44 4.60 3iicA1 PRO 51 HB2 0.06 0.03 0.17 -0.04 2.28 2.50 3iicA1 PRO 51 HB3 0.05 -0.01 0.11 -0.04 2.02 2.13 3iicA1 PRO 51 HG2 0.06 0.04 0.09 -0.04 2.03 2.18 3iicA1 PRO 51 HG3 0.06 0.02 0.05 -0.04 2.03 2.12 3iicA1 PRO 51 HD2 0.14 0.19 0.22 -0.04 3.68 4.19 3iicA1 PRO 51 HD3 0.13 0.12 0.09 -0.04 3.65 3.95 3iicA1 GLN 52 H 0.05 0.13 0.26 -0.55 8.47 8.36 3iicA1 GLN 52 HA 0.03 -0.01 0.34 -0.75 4.36 3.97 3iicA1 THR 53 H 0.07 0.48 -0.26 -0.55 8.28 8.02 3iicA1 THR 53 HA 0.03 0.17 0.92 -0.75 4.39 4.75 3iicA1 THR 53 HB 0.29 0.06 0.02 -0.04 4.32 4.64 3iicA1 THR 53 HG23 0.14 0.01 -0.19 -0.04 1.22 1.13 3iicA1 LYS 54 H -0.19 0.60 0.38 -0.55 8.42 8.66 3iicA1 LYS 54 HA -0.28 0.17 0.74 -0.75 4.32 4.20 3iicA1 LYS 54 HB2 -0.15 0.04 0.18 -0.04 1.87 1.90 3iicA1 LYS 54 HB3 -0.09 0.09 0.03 -0.04 1.79 1.78 3iicA1 LYS 54 HG2 -0.09 -0.03 -0.04 -0.04 1.46 1.26 3iicA1 LYS 54 HG3 -0.14 -0.04 -0.02 -0.04 1.46 1.22 3iicA1 LYS 54 HD2 -0.06 -0.05 -0.03 -0.04 1.69 1.51 3iicA1 LYS 54 HD3 -0.07 0.04 -0.01 -0.04 1.68 1.59 3iicA1 LYS 54 HE2 -0.04 0.07 -0.03 -0.04 2.99 2.95 3iicA1 LYS 54 HE3 -0.03 -0.03 -0.08 -0.04 2.99 2.81 3iicA1 GLY 55 H -0.43 0.34 0.30 -0.55 8.43 8.10 3iicA1 GLY 55 HA2 -0.44 0.03 0.63 -0.51 4.01 3.72 3iicA1 GLY 55 HA3 -1.10 0.09 0.46 -0.51 4.01 2.95 3iicA1 SER 56 H -0.04 0.71 0.40 -0.55 8.46 8.98 3iicA1 SER 56 HA -0.02 0.25 0.87 -0.75 4.49 4.84 3iicA1 SER 56 HB2 -0.11 0.01 -0.04 -0.04 3.95 3.77 3iicA1 SER 56 HB3 -0.08 0.06 -0.14 -0.04 3.93 3.74 3iicA1 LEU 57 H 0.04 0.78 0.41 -0.55 8.37 9.05 3iicA1 LEU 57 HA 0.05 0.32 1.05 -0.75 4.35 5.02 3iicA1 LEU 57 HB2 -0.16 -0.02 -0.02 -0.04 1.64 1.40 3iicA1 LEU 57 HB3 0.03 0.04 0.11 -0.04 1.64 1.78 3iicA1 LEU 57 HG -0.02 0.07 0.03 -0.04 1.64 1.67 3iicA1 LEU 57 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 3iicA1 LEU 57 HD23 0.08 -0.01 -0.28 -0.04 0.89 0.64 3iicA1 SER 58 H 0.10 0.61 0.39 -0.55 8.46 9.01 3iicA1 SER 58 HA 0.09 0.38 0.86 -0.75 4.49 5.07 3iicA1 SER 58 HB2 0.12 0.00 -0.00 -0.04 3.95 4.03 3iicA1 SER 58 HB3 0.15 -0.01 -0.04 -0.04 3.93 3.99 3iicA1 ILE 59 H 0.07 0.69 0.32 -0.55 8.25 8.79 3iicA1 ILE 59 HA -0.03 0.25 1.00 -0.75 4.18 4.65 3iicA1 ILE 59 HB 0.08 -0.05 0.17 -0.04 1.89 2.05 3iicA1 ILE 59 HG12 -0.00 0.00 -0.02 -0.04 1.49 1.42 3iicA1 ILE 59 HG13 0.05 -0.05 -0.30 -0.04 1.21 0.86 3iicA1 ILE 59 HG23 -0.29 -0.00 -0.12 -0.04 0.93 0.47 3iicA1 ILE 59 HD13 0.07 0.01 -0.10 -0.04 0.88 0.81 3iicA1 THR 60 H -0.07 0.76 0.35 -0.55 8.28 8.77 3iicA1 THR 60 HA 0.10 0.19 1.04 -0.75 4.39 4.97 3iicA1 THR 60 HB 0.12 -0.04 0.03 -0.04 4.32 4.38 3iicA1 THR 60 HG23 0.01 0.01 -0.32 -0.04 1.22 0.88 3iicA1 PHE 61 H 0.26 0.73 0.43 -0.55 8.34 9.21 3iicA1 PHE 61 HA 0.06 0.23 1.11 -0.75 4.62 5.26 3iicA1 PHE 61 HB2 0.05 -0.04 0.10 -0.04 3.15 3.22 3iicA1 PHE 61 HB3 0.03 0.05 0.03 -0.04 3.06 3.13 3iicA1 PHE 61 HD2 0.03 0.01 -0.10 -0.04 7.28 7.19 3iicA1 PHE 61 HE2 0.01 0.05 -0.11 -0.04 7.38 7.28 3iicA1 PHE 61 HZ -0.01 0.07 -0.10 -0.04 7.32 7.24 3iicA1 GLU 62 H 0.15 0.52 0.32 -0.55 8.60 9.05 3iicA1 GLU 62 HA 0.09 -0.01 0.76 -0.75 4.29 4.37 3iicA1 GLU 62 HB2 0.09 -0.03 0.25 -0.04 2.09 2.36 3iicA1 GLU 62 HB3 0.08 -0.05 0.19 -0.04 1.99 2.17 3iicA1 GLU 62 HG2 0.09 0.04 0.14 -0.04 2.34 2.56 3iicA1 GLU 62 HG3 0.10 0.25 0.22 -0.04 2.34 2.87 3iicA1 GLU 63 H 0.07 0.14 0.19 -0.55 8.60 8.45 3iicA1 GLU 63 HA 0.06 0.09 0.35 -0.75 4.29 4.04 3iicA1 GLU 63 HB2 0.05 -0.01 0.13 -0.04 2.09 2.22 3iicA1 GLU 63 HB3 0.04 0.00 0.14 -0.04 1.99 2.13 3iicA1 GLU 63 HG2 0.03 0.07 -0.30 -0.04 2.34 2.10 3iicA1 GLU 63 HG3 0.03 -0.03 -0.07 -0.04 2.34 2.23 3iicA1 THR 64 H 0.06 0.06 -0.09 -0.55 8.28 7.76 3iicA1 THR 64 HA 0.04 0.05 0.30 -0.75 4.39 4.02 3iicA1 THR 64 HB 0.10 0.10 0.08 -0.04 4.32 4.55 3iicA1 THR 64 HG23 0.05 -0.02 0.04 -0.04 1.22 1.25 3iicA1 LEU 65 H 0.10 -0.02 -0.35 -0.55 8.37 7.55 3iicA1 LEU 65 HA 0.11 0.10 0.30 -0.75 4.35 4.11 3iicA1 LEU 65 HB2 0.15 -0.09 -0.36 -0.04 1.64 1.30 3iicA1 LEU 65 HB3 0.21 0.00 -0.02 -0.04 1.64 1.79 3iicA1 LEU 65 HG 0.27 0.02 -0.40 -0.04 1.64 1.49 3iicA1 LEU 65 HD13 0.14 0.00 -0.17 -0.04 0.93 0.86 3iicA1 LEU 65 HD23 0.21 0.03 -0.38 -0.04 0.89 0.71 3iicA1 ILE 66 H 0.05 0.33 -0.07 -0.55 8.25 8.00 3iicA1 ILE 66 HA -0.27 0.11 0.40 -0.75 4.18 3.67 3iicA1 ILE 66 HB -0.26 -0.04 0.02 -0.04 1.89 1.57 3iicA1 ILE 66 HG12 -0.29 -0.05 -0.06 -0.04 1.49 1.05 3iicA1 ILE 66 HG13 -0.22 0.01 -0.08 -0.04 1.21 0.88 3iicA1 ILE 66 HG23 -0.02 0.00 -0.07 -0.04 0.93 0.80 3iicA1 ILE 66 HD13 -0.90 0.02 -0.02 -0.04 0.88 -0.06 3iicA1 LEU 67 H -0.03 0.47 -0.18 -0.55 8.37 8.09 3iicA1 LEU 67 HA -0.06 0.05 0.51 -0.75 4.35 4.10 3iicA1 LEU 67 HB2 -0.01 0.06 -0.00 -0.04 1.64 1.64 3iicA1 LEU 67 HB3 -0.03 -0.09 0.01 -0.04 1.64 1.50 3iicA1 LEU 67 HG -0.01 0.14 -0.07 -0.04 1.64 1.66 3iicA1 LEU 67 HD13 0.00 -0.08 -0.33 -0.04 0.93 0.48 3iicA1 LEU 67 HD23 -0.03 -0.02 -0.22 -0.04 0.89 0.58 3iicA1 GLU 68 H -0.08 0.31 -0.28 -0.55 8.60 8.01 3iicA1 GLU 68 HA -0.17 0.01 0.52 -0.75 4.29 3.89 3iicA1 GLU 68 HB2 -0.27 -0.02 0.11 -0.04 2.09 1.87 3iicA1 GLU 68 HB3 -0.28 0.08 0.10 -0.04 1.99 1.84 3iicA1 GLU 68 HG2 -2.24 -0.10 -0.07 -0.04 2.34 -0.10 3iicA1 GLU 68 HG3 -0.60 0.08 -0.26 -0.04 2.34 1.52 3iicA1 ILE 69 H -0.13 0.41 -0.15 -0.55 8.25 7.84 3iicA1 ILE 69 HA -0.11 0.07 0.30 -0.75 4.18 3.69 3iicA1 ILE 69 HB -0.18 0.07 0.13 -0.04 1.89 1.88 3iicA1 ILE 69 HG12 -0.05 0.07 -0.03 -0.04 1.49 1.44 3iicA1 ILE 69 HG13 -0.06 0.09 -0.02 -0.04 1.21 1.18 3iicA1 ILE 69 HG23 -0.11 0.00 0.04 -0.04 0.93 0.82 3iicA1 ILE 69 HD13 -0.09 -0.05 -0.11 -0.04 0.88 0.59 3iicA1 ASN 71 HA -0.05 -0.18 0.09 -0.75 4.76 3.86 3iicA1 ASN 71 HB2 -0.07 -0.04 0.01 -0.04 2.88 2.74 3iicA1 ASN 71 HB3 -0.12 0.12 0.04 -0.04 2.79 2.80 3iicA1 ASN 71 HD21 -0.04 -0.05 -0.11 -0.04 7.03 6.80 3iicA1 ASN 71 HD22 -0.10 0.03 -0.09 -0.04 7.74 7.54 3iicA1 LYS 72 H -0.10 0.72 -0.72 -0.55 8.42 7.76 3iicA1 LYS 72 HA -0.06 -0.07 0.37 -0.75 4.32 3.81 3iicA1 LYS 72 HB2 -0.08 0.16 0.20 -0.04 1.87 2.11 3iicA1 LYS 72 HB3 -0.05 0.03 0.18 -0.04 1.79 1.91 3iicA1 LYS 72 HG2 -0.09 -0.15 -0.02 -0.04 1.46 1.16 3iicA1 LYS 72 HG3 -0.18 0.12 -0.06 -0.04 1.46 1.30 3iicA1 LYS 72 HD2 -0.07 0.09 -0.01 -0.04 1.69 1.66 3iicA1 LYS 72 HD3 -0.04 0.02 0.06 -0.04 1.68 1.69 3iicA1 LYS 72 HE2 -0.30 -0.07 -0.11 -0.04 2.99 2.47 3iicA1 LYS 72 HE3 0.02 0.00 -0.05 -0.04 2.99 2.93 3iicA1 LEU 74 HA -0.02 -0.07 0.27 -0.75 4.35 3.77 3iicA1 LEU 74 HB2 -0.03 0.08 0.04 -0.04 1.64 1.69 3iicA1 LEU 74 HB3 -0.02 -0.09 0.07 -0.04 1.64 1.56 3iicA1 LEU 74 HG -0.03 0.08 0.00 -0.04 1.64 1.64 3iicA1 LEU 74 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 3iicA1 LEU 74 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 3iicA1 GLY 75 H -0.03 0.66 -0.22 -0.55 8.43 8.29 3iicA1 GLY 75 HA2 -0.02 0.03 0.33 -0.51 4.01 3.84 3iicA1 GLY 75 HA3 -0.02 0.00 0.68 -0.51 4.01 4.17 3iicA1 GLU 76 H -0.03 0.24 -0.22 -0.55 8.60 8.05 3iicA1 GLU 76 HA -0.02 0.03 0.60 -0.75 4.29 4.14 3iicA1 GLU 76 HB2 -0.01 -0.03 -0.02 -0.04 2.09 1.99 3iicA1 GLU 76 HB3 -0.01 0.07 -0.16 -0.04 1.99 1.85 3iicA1 GLU 76 HG2 -0.02 0.08 -0.17 -0.04 2.34 2.19 3iicA1 GLU 76 HG3 -0.02 -0.02 -0.18 -0.04 2.34 2.08 3iicA1 LYS 77 H -0.02 0.06 0.12 -0.55 8.42 8.03 3iicA1 LYS 77 HA -0.04 0.38 0.60 -0.75 4.32 4.50 3iicA1 LYS 77 HB2 -0.01 -0.05 0.15 -0.04 1.87 1.91 3iicA1 LYS 77 HB3 -0.01 -0.19 -0.01 -0.04 1.79 1.53 3iicA1 LYS 77 HG2 -0.04 0.29 -0.10 -0.04 1.46 1.56 3iicA1 LYS 77 HG3 -0.03 0.01 0.01 -0.04 1.46 1.40 3iicA1 PRO 78 HA -0.01 0.13 0.56 -0.51 4.44 4.61 3iicA1 PRO 78 HB2 -0.02 0.09 0.06 -0.04 2.28 2.37 3iicA1 PRO 78 HB3 -0.02 -0.10 0.19 -0.04 2.02 2.05 3iicA1 PRO 78 HG2 -0.03 -0.03 0.08 -0.04 2.03 2.01 3iicA1 PRO 78 HG3 -0.03 0.05 0.07 -0.04 2.03 2.09 3iicA1 PRO 78 HD2 -0.04 0.11 0.28 -0.04 3.68 3.99 3iicA1 PRO 78 HD3 -0.03 0.48 0.34 -0.04 3.65 4.40 3iicA1 GLU 79 H -0.01 0.11 -0.42 -0.55 8.60 7.74 3iicA1 GLU 79 HA 0.00 0.00 0.31 -0.75 4.29 3.85 3iicA1 GLU 79 HB2 -0.00 0.18 -0.07 -0.04 2.09 2.16 3iicA1 GLU 79 HB3 0.00 -0.05 -0.05 -0.04 1.99 1.85 3iicA1 GLU 79 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 3iicA1 GLU 79 HG3 -0.00 0.07 -0.09 -0.04 2.34 2.28 3iicA1 SER 80 H -0.00 0.55 -0.23 -0.55 8.46 8.24 3iicA1 SER 80 HA 0.01 0.11 0.45 -0.75 4.49 4.30 3iicA1 SER 80 HB2 0.01 -0.06 0.11 -0.04 3.95 3.97 3iicA1 SER 80 HB3 0.01 0.05 -0.08 -0.04 3.93 3.86 3iicA1 ILE 81 H 0.02 0.15 0.07 -0.55 8.25 7.94 3iicA1 ILE 81 HA -0.00 0.08 0.58 -0.75 4.18 4.08 3iicA1 ILE 81 HB 0.03 -0.01 0.16 -0.04 1.89 2.02 3iicA1 ILE 81 HG12 0.01 0.08 -0.09 -0.04 1.49 1.44 3iicA1 ILE 81 HG13 0.02 -0.07 -0.09 -0.04 1.21 1.03 3iicA1 ILE 81 HG23 0.02 0.01 -0.13 -0.04 0.93 0.79 3iicA1 ILE 81 HD13 0.06 -0.01 -0.12 -0.04 0.88 0.77 3iicA1 ASP 82 H -0.01 0.12 0.20 -0.55 8.40 8.16 3iicA1 ASP 82 HA 0.00 0.25 0.75 -0.75 4.63 4.88 3iicA1 ASP 82 HB2 -0.00 -0.11 0.21 -0.04 2.71 2.76 3iicA1 ASP 82 HB3 -0.00 0.13 -0.06 -0.04 2.70 2.72 3iicA1 GLU 83 H -0.00 0.23 0.16 -0.55 8.60 8.44 3iicA1 GLU 83 HA -0.00 0.13 0.49 -0.75 4.29 4.16 3iicA1 GLU 83 HB2 -0.00 0.05 0.15 -0.04 2.09 2.25 3iicA1 GLU 83 HB3 -0.00 0.02 0.07 -0.04 1.99 2.04 3iicA1 GLU 83 HG2 -0.00 -0.02 0.00 -0.04 2.34 2.28 3iicA1 GLU 83 HG3 -0.00 0.04 0.06 -0.04 2.34 2.40 3iicA1 GLU 84 H -0.01 0.10 -0.07 -0.55 8.60 8.07 3iicA1 GLU 84 HA -0.01 0.00 0.40 -0.75 4.29 3.93 3iicA1 GLU 84 HB2 -0.02 -0.07 0.09 -0.04 2.09 2.05 3iicA1 GLU 84 HB3 -0.02 0.14 -0.07 -0.04 1.99 2.00 3iicA1 GLU 84 HG2 -0.01 0.00 0.04 -0.04 2.34 2.33 3iicA1 GLU 84 HG3 -0.01 0.00 0.06 -0.04 2.34 2.34 3iicA1 VAL 85 H -0.02 0.01 -0.27 -0.55 8.24 7.42 3iicA1 VAL 85 HA -0.05 0.18 0.37 -0.75 4.13 3.87 3iicA1 VAL 85 HB -0.02 0.02 0.10 -0.04 2.12 2.19 3iicA1 VAL 85 HG13 -0.05 0.02 -0.14 -0.04 0.97 0.75 3iicA1 VAL 85 HG23 -0.03 0.03 0.05 -0.04 0.95 0.96 3iicA1 THR 86 H -0.01 0.46 -0.11 -0.55 8.28 8.07 3iicA1 THR 86 HA 0.01 0.04 0.39 -0.75 4.39 4.07 3iicA1 THR 86 HB 0.01 -0.01 -0.01 -0.04 4.32 4.28 3iicA1 THR 86 HG23 0.01 0.06 -0.11 -0.04 1.22 1.14 3iicA1 ASP 87 H -0.01 0.66 -0.09 -0.55 8.40 8.41 3iicA1 ASP 87 HA 0.00 0.02 0.49 -0.75 4.63 4.39 3iicA1 ASP 87 HB2 -0.01 0.12 0.16 -0.04 2.71 2.93 3iicA1 ASP 87 HB3 -0.01 -0.01 -0.00 -0.04 2.70 2.64 3iicA1 LEU 88 H -0.03 0.35 -0.30 -0.55 8.37 7.85 3iicA1 LEU 88 HA -0.02 0.05 0.44 -0.75 4.35 4.05 3iicA1 LEU 88 HB2 -0.05 0.04 0.10 -0.04 1.64 1.69 3iicA1 LEU 88 HB3 -0.08 0.10 0.13 -0.04 1.64 1.76 3iicA1 LEU 88 HG -0.08 0.05 -0.03 -0.04 1.64 1.53 3iicA1 LEU 88 HD13 -0.14 -0.01 -0.20 -0.04 0.93 0.54 3iicA1 LEU 88 HD23 -0.04 -0.00 0.00 -0.04 0.89 0.81 3iicA1 VAL 89 H -0.03 0.46 -0.08 -0.55 8.24 8.04 3iicA1 VAL 89 HA 0.01 0.06 0.43 -0.75 4.13 3.88 3iicA1 VAL 89 HB 0.03 0.05 0.08 -0.04 2.12 2.24 3iicA1 VAL 89 HG13 0.18 -0.02 -0.24 -0.04 0.97 0.85 3iicA1 VAL 89 HG23 -0.10 0.04 -0.04 -0.04 0.95 0.80 3iicA1 GLY 90 H 0.02 0.47 -0.24 -0.55 8.43 8.14 3iicA1 GLY 90 HA2 0.04 -0.01 0.31 -0.51 4.01 3.84 3iicA1 GLY 90 HA3 0.03 0.06 0.23 -0.51 4.01 3.82 3iicA1 GLU 91 H 0.01 0.45 -0.15 -0.55 8.60 8.36 3iicA1 GLU 91 HA 0.02 -0.01 0.47 -0.75 4.29 4.01 3iicA1 GLU 91 HB2 0.00 -0.02 0.12 -0.04 2.09 2.15 3iicA1 GLU 91 HB3 0.00 0.11 0.17 -0.04 1.99 2.23 3iicA1 GLU 91 HG2 0.01 0.06 -0.27 -0.04 2.34 2.09 3iicA1 GLU 91 HG3 0.01 -0.07 0.00 -0.04 2.34 2.24 3iicA1 LEU 92 H 0.02 0.69 -0.07 -0.55 8.37 8.46 3iicA1 LEU 92 HA 0.03 0.03 0.39 -0.75 4.35 4.05 3iicA1 LEU 92 HB2 0.02 0.02 0.07 -0.04 1.64 1.70 3iicA1 LEU 92 HB3 0.07 0.02 0.17 -0.04 1.64 1.86 3iicA1 LEU 92 HG 0.09 0.00 -0.03 -0.04 1.64 1.67 3iicA1 LEU 92 HD13 0.12 -0.01 -0.07 -0.04 0.93 0.93 3iicA1 LEU 92 HD23 0.26 -0.02 -0.18 -0.04 0.89 0.92 3iicA1 THR 93 H 0.08 0.50 -0.25 -0.55 8.28 8.06 3iicA1 THR 93 HA 0.09 -0.04 0.30 -0.75 4.39 3.98 3iicA1 THR 93 HB 0.07 0.11 0.08 -0.04 4.32 4.54 3iicA1 THR 93 HG23 0.08 -0.04 -0.30 -0.04 1.22 0.92 3iicA1 ASN 94 H 0.05 0.50 -0.15 -0.55 8.53 8.39 3iicA1 ASN 94 HA 0.07 0.02 0.32 -0.75 4.76 4.42 3iicA1 ASN 94 HB2 0.04 0.15 0.19 -0.04 2.88 3.22 3iicA1 ASN 94 HB3 0.04 -0.09 0.14 -0.04 2.79 2.83 3iicA1 ASN 94 HD21 0.03 -0.06 0.04 -0.04 7.03 7.00 3iicA1 ASN 94 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 3iicA1 VAL 96 HA 0.03 -0.11 0.20 -0.75 4.13 3.49 3iicA1 VAL 96 HB 0.09 0.09 0.05 -0.04 2.12 2.30 3iicA1 VAL 96 HG13 0.10 -0.05 -0.16 -0.04 0.97 0.83 3iicA1 VAL 96 HG23 0.03 0.05 -0.04 -0.04 0.95 0.95 3iicA1 THR 97 H 0.12 0.63 -0.48 -0.55 8.28 8.00 3iicA1 THR 97 HA 0.30 -0.04 0.34 -0.75 4.39 4.23 3iicA1 THR 97 HB 0.17 0.06 0.06 -0.04 4.32 4.57 3iicA1 THR 97 HG23 0.38 -0.02 -0.13 -0.04 1.22 1.41 3iicA1 GLY 98 H 0.07 0.77 0.25 -0.55 8.43 8.98 3iicA1 GLY 98 HA2 0.01 0.01 0.45 -0.51 4.01 3.97 3iicA1 GLY 98 HA3 0.02 0.11 0.33 -0.51 4.01 3.95 3iicA1 GLY 99 H 0.00 0.24 -0.25 -0.55 8.43 7.88 3iicA1 GLY 99 HA2 -0.05 -0.00 0.41 -0.51 4.01 3.87 3iicA1 GLY 99 HA3 -0.04 0.09 0.25 -0.51 4.01 3.80 3iicA1 ALA 100 H -0.09 0.59 -0.15 -0.55 8.40 8.21 3iicA1 ALA 100 HA -0.31 -0.03 0.42 -0.75 4.34 3.67 3iicA1 ALA 100 HB3 -0.86 0.04 -0.08 -0.04 1.41 0.46 3iicA1 LYS 101 H -0.04 0.76 -0.05 -0.55 8.42 8.54 3iicA1 LYS 101 HA -0.46 0.00 0.33 -0.75 4.32 3.43 3iicA1 LYS 101 HB2 -0.12 0.13 0.11 -0.04 1.87 1.95 3iicA1 LYS 101 HB3 -0.16 0.12 0.18 -0.04 1.79 1.89 3iicA1 LYS 101 HG2 -0.52 -0.11 0.03 -0.04 1.46 0.82 3iicA1 LYS 101 HG3 -0.98 0.11 0.05 -0.04 1.46 0.60 3iicA1 LYS 101 HD2 -0.12 -0.01 0.03 -0.04 1.69 1.55 3iicA1 LYS 101 HD3 -0.16 -0.05 -0.01 -0.04 1.68 1.42 3iicA1 LYS 101 HE2 -0.15 0.05 0.17 -0.04 2.99 3.02 3iicA1 LYS 101 HE3 -0.09 -0.09 0.05 -0.04 2.99 2.82 3iicA1 ASN 102 H -0.12 0.46 -0.30 -0.55 8.53 8.03 3iicA1 ASN 102 HA -0.10 0.01 0.42 -0.75 4.76 4.34 3iicA1 ASN 102 HB2 -0.07 0.14 0.12 -0.04 2.88 3.02 3iicA1 ASN 102 HB3 -0.06 -0.07 -0.04 -0.04 2.79 2.58 3iicA1 ASN 102 HD21 -0.04 -0.04 -0.03 -0.04 7.03 6.88 3iicA1 ASN 102 HD22 -0.04 -0.03 -0.01 -0.04 7.74 7.62 3iicA1 LEU 103 H -0.11 0.46 -0.02 -0.55 8.37 8.14 3iicA1 LEU 103 HA -0.05 0.00 0.55 -0.75 4.35 4.10 3iicA1 LEU 103 HB2 -0.15 0.12 0.21 -0.04 1.64 1.78 3iicA1 LEU 103 HB3 -0.09 -0.04 0.04 -0.04 1.64 1.51 3iicA1 LEU 103 HG -0.06 -0.07 0.06 -0.04 1.64 1.53 3iicA1 LEU 103 HD13 -0.06 0.10 0.05 -0.04 0.93 0.98 3iicA1 LEU 103 HD23 -0.09 -0.00 0.00 -0.04 0.89 0.75 3iicA1 LEU 104 H -0.13 0.67 -0.14 -0.55 8.37 8.23 3iicA1 LEU 104 HA 0.04 -0.01 0.49 -0.75 4.35 4.12 3iicA1 LEU 104 HB2 -0.02 0.17 0.03 -0.04 1.64 1.78 3iicA1 LEU 104 HB3 0.13 -0.07 0.00 -0.04 1.64 1.66 3iicA1 LEU 104 HG -0.33 -0.04 0.03 -0.04 1.64 1.26 3iicA1 LEU 104 HD13 -0.69 -0.00 -0.21 -0.04 0.93 -0.01 3iicA1 LEU 104 HD23 -0.43 0.00 0.06 -0.04 0.89 0.49 3iicA1 SER 105 H -0.06 0.30 -0.21 -0.55 8.46 7.95 3iicA1 SER 105 HA 0.01 0.00 0.45 -0.75 4.49 4.20 3iicA1 SER 105 HB2 -0.04 0.00 0.05 -0.04 3.95 3.92 3iicA1 SER 105 HB3 -0.09 0.00 0.17 -0.04 3.93 3.97 3iicA1 ASP 106 H -0.01 0.40 -0.20 -0.55 8.40 8.05 3iicA1 ASP 106 HA -0.00 0.03 0.43 -0.75 4.63 4.32 3iicA1 ASP 106 HB2 -0.00 0.16 0.10 -0.04 2.71 2.93 3iicA1 ASP 106 HB3 -0.00 -0.07 0.06 -0.04 2.70 2.65 3iicA1 LYS 107 H 0.05 0.24 -0.29 -0.55 8.42 7.87 3iicA1 LYS 107 HA 0.04 0.07 0.61 -0.75 4.32 4.29 3iicA1 LYS 107 HB2 0.24 0.09 0.10 -0.04 1.87 2.27 3iicA1 LYS 107 HB3 0.22 -0.07 0.09 -0.04 1.79 1.99 3iicA1 LYS 107 HG2 0.07 -0.06 0.02 -0.04 1.46 1.45 3iicA1 LYS 107 HG3 0.05 0.13 0.04 -0.04 1.46 1.64 3iicA1 LYS 107 HD2 0.10 0.09 -0.01 -0.04 1.69 1.83 3iicA1 LYS 107 HD3 0.14 -0.11 -0.00 -0.04 1.68 1.66 3iicA1 LYS 107 HE2 0.03 -0.09 0.00 -0.04 2.99 2.90 3iicA1 LYS 107 HE3 0.01 0.03 -0.02 -0.04 2.99 2.96 3iicA1 GLY 108 H 0.03 0.31 -0.52 -0.55 8.43 7.71 3iicA1 GLY 108 HA2 -0.03 0.01 0.25 -0.51 4.01 3.73 3iicA1 GLY 108 HA3 -0.11 0.08 0.69 -0.51 4.01 4.16 3iicA1 TYR 109 H 0.21 0.31 -0.09 -0.55 8.29 8.17 3iicA1 TYR 109 HA 0.13 0.04 0.60 -0.75 4.56 4.58 3iicA1 TYR 109 HB2 0.18 0.01 0.06 -0.04 3.06 3.27 3iicA1 TYR 109 HB3 0.38 0.00 -0.09 -0.04 2.98 3.24 3iicA1 TYR 109 HD2 0.08 0.03 -0.07 -0.04 7.15 7.16 3iicA1 TYR 109 HE2 0.02 -0.02 -0.09 -0.04 6.85 6.72 3iicA1 GLU 110 H 0.22 0.20 0.17 -0.55 8.60 8.64 3iicA1 GLU 110 HA 0.04 0.17 0.85 -0.75 4.29 4.59 3iicA1 GLU 110 HB2 0.10 -0.03 0.10 -0.04 2.09 2.21 3iicA1 GLU 110 HB3 0.04 -0.01 0.01 -0.04 1.99 2.00 3iicA1 GLU 110 HG2 0.04 0.11 -0.31 -0.04 2.34 2.15 3iicA1 GLU 110 HG3 0.03 -0.05 -0.04 -0.04 2.34 2.24 3iicA1 PHE 111 H -0.22 0.31 0.16 -0.55 8.34 8.04 3iicA1 PHE 111 HA 0.16 0.08 0.45 -0.75 4.62 4.55 3iicA1 PHE 111 HB2 0.29 0.26 -0.21 -0.04 3.15 3.44 3iicA1 PHE 111 HB3 0.36 -0.00 -0.22 -0.04 3.06 3.16 3iicA1 PHE 111 HD2 0.21 0.07 -0.48 -0.04 7.28 7.04 3iicA1 PHE 111 HE2 0.05 0.01 -0.21 -0.04 7.38 7.18 3iicA1 PHE 111 HZ -0.01 -0.02 -0.18 -0.04 7.32 7.08 3iicA1 ASP 112 H 0.27 0.81 0.26 -0.55 8.40 9.20 3iicA1 ASP 112 HA 0.07 0.14 0.73 -0.75 4.63 4.81 3iicA1 ASP 112 HB2 0.11 0.07 0.15 -0.04 2.71 3.00 3iicA1 ASP 112 HB3 0.08 -0.01 0.12 -0.04 2.70 2.85 3iicA1 ALA 114 HA 0.05 -0.11 0.17 -0.75 4.34 3.70 3iicA1 ALA 114 HB3 0.03 -0.09 0.15 -0.04 1.41 1.45 3iicA1 THR 115 H 0.03 0.00 0.14 -0.55 8.28 7.89 3iicA1 THR 115 HA 0.03 0.14 0.73 -0.75 4.39 4.54 3iicA1 THR 115 HB 0.02 0.09 0.08 -0.04 4.32 4.47 3iicA1 THR 115 HG23 0.02 -0.02 0.05 -0.04 1.22 1.23 3iicA1 PRO 116 HA 0.03 0.27 0.71 -0.51 4.44 4.93 3iicA1 PRO 116 HB2 0.04 -0.05 -0.05 -0.04 2.28 2.18 3iicA1 PRO 116 HB3 0.05 0.05 0.01 -0.04 2.02 2.09 3iicA1 PRO 116 HG2 0.03 -0.07 0.07 -0.04 2.03 2.02 3iicA1 PRO 116 HG3 0.04 0.10 0.07 -0.04 2.03 2.19 3iicA1 PRO 116 HD2 0.03 0.00 0.25 -0.04 3.68 3.91 3iicA1 PRO 116 HD3 0.04 0.23 0.24 -0.04 3.65 4.11 3iicA1 ILE 117 H 0.02 0.75 0.44 -0.55 8.25 8.91 3iicA1 ILE 117 HA 0.01 0.12 0.86 -0.75 4.18 4.42 3iicA1 ILE 117 HB -0.01 -0.02 0.11 -0.04 1.89 1.92 3iicA1 ILE 117 HG12 -0.00 0.02 -0.05 -0.04 1.49 1.41 3iicA1 ILE 117 HG13 -0.00 0.11 -0.20 -0.04 1.21 1.08 3iicA1 ILE 117 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.74 3iicA1 ILE 117 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 3iicA1 VAL 118 H 0.01 0.19 0.16 -0.55 8.24 8.04 3iicA1 VAL 118 HA 0.03 0.41 1.13 -0.75 4.13 4.95 3iicA1 VAL 118 HB 0.02 -0.06 0.08 -0.04 2.12 2.12 3iicA1 VAL 118 HG13 0.04 -0.00 -0.15 -0.04 0.97 0.82 3iicA1 VAL 118 HG23 0.04 0.05 -0.13 -0.04 0.95 0.87 3iicA1 VAL 119 H 0.01 0.65 0.29 -0.55 8.24 8.64 3iicA1 VAL 119 HA -0.07 0.12 0.82 -0.75 4.13 4.24 3iicA1 VAL 119 HB -0.18 -0.04 0.05 -0.04 2.12 1.90 3iicA1 VAL 119 HG13 -0.53 0.00 -0.26 -0.04 0.97 0.13 3iicA1 VAL 119 HG23 -0.10 0.01 -0.14 -0.04 0.95 0.68 3iicA1 SER 120 H -0.05 0.24 0.17 -0.55 8.46 8.27 3iicA1 SER 120 HA 0.08 0.23 0.99 -0.75 4.49 5.03 3iicA1 SER 120 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 3iicA1 SER 120 HB3 0.04 0.01 0.08 -0.04 3.93 4.02 3iicA1 GLY 121 H 0.19 0.75 0.20 -0.55 8.43 9.01 3iicA1 GLY 121 HA2 0.07 -0.06 0.34 -0.51 4.01 3.85 3iicA1 GLY 121 HA3 0.09 0.10 0.51 -0.51 4.01 4.21 3iicA1 LYS 122 H 0.07 0.10 0.15 -0.55 8.42 8.19 3iicA1 LYS 122 HA 0.06 -0.07 0.45 -0.75 4.32 4.01 3iicA1 LYS 122 HB2 0.04 -0.02 0.17 -0.04 1.87 2.03 3iicA1 LYS 122 HB3 0.04 0.03 0.15 -0.04 1.79 1.97 3iicA1 ASN 123 H -0.00 0.00 0.10 -0.55 8.53 8.09 3iicA1 ASN 123 HA -0.06 -0.06 0.34 -0.75 4.76 4.23 3iicA1 ASN 123 HB2 0.01 0.07 -0.34 -0.04 2.88 2.59 3iicA1 ASN 123 HB3 -0.00 0.03 0.13 -0.04 2.79 2.90 3iicA1 ASN 123 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 3iicA1 ASN 123 HD22 0.01 0.04 -0.10 -0.04 7.74 7.65 3iicA1 HIS 124 H -0.15 0.47 0.02 -0.55 8.41 8.20 3iicA1 HIS 124 HA 0.00 0.08 0.56 -0.75 4.63 4.53 3iicA1 HIS 124 HB2 0.01 0.00 0.02 -0.04 3.26 3.25 3iicA1 HIS 124 HB3 0.01 0.00 -0.10 -0.04 3.20 3.07 3iicA1 HIS 124 HD2 0.01 0.02 -0.50 -0.04 6.97 6.46 3iicA1 HIS 124 HE1 0.06 -0.11 -0.78 -0.04 7.75 6.87 3iicA1 THR 125 H 0.10 0.17 0.15 -0.55 8.28 8.15 3iicA1 THR 125 HA -0.03 0.33 0.74 -0.75 4.39 4.68 3iicA1 THR 125 HB -0.02 -0.18 -0.18 -0.04 4.32 3.90 3iicA1 THR 125 HG23 -0.04 0.10 -0.41 -0.04 1.22 0.83 3iicA1 ILE 126 H 0.01 0.17 0.07 -0.55 8.25 7.95 3iicA1 ILE 126 HA 0.06 0.19 0.77 -0.75 4.18 4.44 3iicA1 ILE 126 HB 0.07 -0.05 -0.03 -0.04 1.89 1.85 3iicA1 ILE 126 HG12 0.13 0.10 -0.30 -0.04 1.49 1.37 3iicA1 ILE 126 HG13 0.17 -0.05 -0.56 -0.04 1.21 0.73 3iicA1 ILE 126 HG23 0.16 0.00 -0.30 -0.04 0.93 0.75 3iicA1 ILE 126 HD13 0.15 0.00 -0.24 -0.04 0.88 0.75 3iicA1 ALA 127 H 0.03 0.30 0.05 -0.55 8.40 8.23 3iicA1 ALA 127 HA 0.07 0.05 0.71 -0.75 4.34 4.42 3iicA1 ALA 127 HB3 0.02 0.03 -0.08 -0.04 1.41 1.34 3iicA1 HIS 128 H 0.20 0.16 -0.04 -0.55 8.41 8.19 3iicA1 HIS 128 HA -0.03 0.12 0.60 -0.75 4.63 4.57 3iicA1 HIS 128 HB2 -0.03 -0.01 0.01 -0.04 3.26 3.20 3iicA1 HIS 128 HB3 -0.04 0.04 -0.17 -0.04 3.20 2.99 3iicA1 HIS 128 HD2 -0.02 -0.14 -0.43 -0.04 6.97 6.33 3iicA1 HIS 128 HE1 -0.04 0.03 -0.61 -0.04 7.75 7.08 3iicA1 LYS 129 H -0.02 0.20 -0.05 -0.55 8.42 8.00 3iicA1 LYS 129 HA 0.01 0.12 0.55 -0.75 4.32 4.25 3iicA1 LYS 129 HB2 -0.02 0.00 0.13 -0.04 1.87 1.94 3iicA1 LYS 129 HB3 -0.01 0.01 0.01 -0.04 1.79 1.75 3iicA1 LYS 129 HG2 -0.01 0.06 -0.19 -0.04 1.46 1.28 3iicA1 LYS 129 HG3 -0.01 0.00 -0.05 -0.04 1.46 1.35 3iicA1 LYS 129 HD2 -0.00 0.02 -0.10 -0.04 1.69 1.56 3iicA1 LYS 129 HD3 0.01 0.02 -0.33 -0.04 1.68 1.33 3iicA1 LYS 129 HE2 -0.00 -0.02 -0.14 -0.04 2.99 2.80 3iicA1 LYS 129 HE3 -0.01 0.00 -0.08 -0.04 2.99 2.87 3iicA1 SER 130 H 0.01 0.44 0.11 -0.55 8.46 8.47 3iicA1 SER 130 HA -0.02 0.11 0.65 -0.75 4.49 4.48 3iicA1 SER 130 HB2 -0.02 0.07 -0.38 -0.04 3.95 3.57 3iicA1 SER 130 HB3 0.00 0.08 -0.27 -0.04 3.93 3.70 3iicA1 ASP 131 H -0.02 0.12 0.11 -0.55 8.40 8.07 3iicA1 ASP 131 HA -0.01 0.15 0.52 -0.75 4.63 4.53 3iicA1 ASP 131 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.70 3iicA1 ASP 131 HB3 -0.01 0.02 0.12 -0.04 2.70 2.80 3iicA1 GLY 132 H -0.02 -0.10 -0.29 -0.55 8.43 7.47 3iicA1 GLY 132 HA2 -0.00 -0.00 0.42 -0.51 4.01 3.91 3iicA1 GLY 132 HA3 -0.01 0.16 0.23 -0.51 4.01 3.89 3iicA1 GLN 133 H 0.01 0.26 0.30 -0.55 8.47 8.48 3iicA1 GLN 133 HA -0.01 0.14 0.74 -0.75 4.36 4.48 3iicA1 LYS 134 H -0.02 0.27 0.22 -0.55 8.42 8.34 3iicA1 LYS 134 HA -0.05 0.29 0.99 -0.75 4.32 4.80 3iicA1 LYS 134 HB2 -0.04 -0.02 -0.19 -0.04 1.87 1.58 3iicA1 LYS 134 HB3 -0.09 -0.05 -0.15 -0.04 1.79 1.46 3iicA1 LYS 134 HG2 -0.04 -0.02 -0.23 -0.04 1.46 1.12 3iicA1 LYS 134 HG3 -0.02 0.12 -0.22 -0.04 1.46 1.30 3iicA1 LYS 134 HD2 -0.03 0.01 -0.21 -0.04 1.69 1.42 3iicA1 LYS 134 HD3 -0.05 -0.12 -0.16 -0.04 1.68 1.30 3iicA1 LYS 134 HE2 0.02 0.03 -0.03 -0.04 2.99 2.96 3iicA1 LYS 134 HE3 -0.00 0.14 -0.03 -0.04 2.99 3.06 3iicA1 ILE 135 H -0.07 0.54 0.30 -0.55 8.25 8.47 3iicA1 ILE 135 HA -0.02 0.23 0.78 -0.75 4.18 4.41 3iicA1 ILE 135 HB -0.00 0.04 0.01 -0.04 1.89 1.90 3iicA1 ILE 135 HG12 0.01 -0.03 -0.07 -0.04 1.49 1.35 3iicA1 ILE 135 HG13 -0.01 0.02 0.07 -0.04 1.21 1.25 3iicA1 ILE 135 HG23 -0.01 0.00 0.06 -0.04 0.93 0.95 3iicA1 ILE 135 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 3iicA1 ILE 136 H -0.02 0.70 0.28 -0.55 8.25 8.66 3iicA1 ILE 136 HA -0.01 0.32 0.78 -0.75 4.18 4.52 3iicA1 ILE 136 HB -0.03 -0.03 0.19 -0.04 1.89 1.99 3iicA1 ILE 136 HG12 -0.07 -0.12 0.00 -0.04 1.49 1.26 3iicA1 ILE 136 HG13 -0.10 0.08 -0.14 -0.04 1.21 1.02 3iicA1 ILE 136 HG23 -0.00 -0.02 -0.00 -0.04 0.93 0.87 3iicA1 ILE 136 HD13 -0.06 0.04 -0.31 -0.04 0.88 0.51 3iicA1 PRO 138 HA -0.26 0.05 0.44 -0.51 4.44 4.16 3iicA1 PRO 138 HB2 -0.18 -0.03 -0.07 -0.04 2.28 1.96 3iicA1 PRO 138 HB3 0.01 -0.05 0.03 -0.04 2.02 1.98 3iicA1 PRO 138 HG2 -0.15 -0.18 0.04 -0.04 2.03 1.70 3iicA1 PRO 138 HG3 -0.01 0.04 0.06 -0.04 2.03 2.07 3iicA1 PRO 138 HD2 -0.13 0.06 -0.23 -0.04 3.68 3.34 3iicA1 PRO 138 HD3 0.02 0.06 0.90 -0.04 3.65 4.59 3iicA1 PHE 139 H -0.16 0.72 0.31 -0.55 8.34 8.65 3iicA1 PHE 139 HA -0.07 0.30 0.69 -0.75 4.62 4.78 3iicA1 PHE 139 HB2 -0.13 -0.05 0.08 -0.04 3.15 3.00 3iicA1 PHE 139 HB3 -0.06 0.01 -0.07 -0.04 3.06 2.91 3iicA1 PHE 139 HD2 -0.05 -0.04 -0.30 -0.04 7.28 6.84 3iicA1 PHE 139 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.26 3iicA1 PHE 139 HZ -0.00 -0.04 -0.02 -0.04 7.32 7.21 3iicA1 SER 140 H -0.01 0.69 0.26 -0.55 8.46 8.86 3iicA1 SER 140 HA -0.02 0.15 0.93 -0.75 4.49 4.80 3iicA1 SER 140 HB2 -0.03 -0.02 0.06 -0.04 3.95 3.92 3iicA1 SER 140 HB3 -0.06 -0.04 -0.03 -0.04 3.93 3.75 3iicA1 SER 141 H 0.01 0.29 0.25 -0.55 8.46 8.47 3iicA1 SER 141 HA 0.01 0.12 0.47 -0.75 4.49 4.33 3iicA1 SER 141 HB2 0.08 0.00 0.20 -0.04 3.95 4.19 3iicA1 SER 141 HB3 0.09 0.22 0.02 -0.04 3.93 4.22 3iicA1 ILE 142 H -0.12 0.26 0.16 -0.55 8.25 8.00 3iicA1 ILE 142 HA -0.14 0.06 0.45 -0.75 4.18 3.81 3iicA1 ILE 142 HB -0.30 0.01 0.12 -0.04 1.89 1.68 3iicA1 ILE 142 HG12 -0.45 0.00 0.09 -0.04 1.49 1.09 3iicA1 ILE 142 HG13 -1.47 0.04 -0.16 -0.04 1.21 -0.41 3iicA1 ILE 142 HG23 -0.12 0.01 0.07 -0.04 0.93 0.84 3iicA1 ILE 142 HD13 -0.25 0.01 0.00 -0.04 0.88 0.61 3iicA1 TYR 143 H -0.03 0.09 -0.39 -0.55 8.29 7.40 3iicA1 TYR 143 HA 0.02 0.18 0.75 -0.75 4.56 4.75 3iicA1 TYR 143 HB2 0.03 0.05 -0.09 -0.04 3.06 3.01 3iicA1 TYR 143 HB3 0.02 0.06 -0.02 -0.04 2.98 2.99 3iicA1 TYR 143 HD2 0.01 0.01 -0.06 -0.04 7.15 7.08 3iicA1 TYR 143 HE2 0.01 0.04 -0.06 -0.04 6.85 6.80 3iicA1 GLY 144 H 0.05 0.41 -0.15 -0.55 8.43 8.19 3iicA1 GLY 144 HA2 0.04 0.03 0.30 -0.51 4.01 3.88 3iicA1 GLY 144 HA3 0.08 0.01 0.78 -0.51 4.01 4.37 3iicA1 THR 145 H 0.02 0.07 0.24 -0.55 8.28 8.07 3iicA1 THR 145 HA -0.07 0.34 0.90 -0.75 4.39 4.80 3iicA1 THR 145 HB -0.11 -0.06 0.12 -0.04 4.32 4.23 3iicA1 THR 145 HG23 -0.62 0.02 -0.15 -0.04 1.22 0.42 3iicA1 ALA 146 H -0.12 0.87 0.47 -0.55 8.40 9.07 3iicA1 ALA 146 HA -0.26 0.23 1.07 -0.75 4.34 4.62 3iicA1 ALA 146 HB3 -0.31 0.00 0.06 -0.04 1.41 1.12 3iicA1 TYR 147 H -0.10 0.73 0.36 -0.55 8.29 8.73 3iicA1 TYR 147 HA 0.04 0.12 0.89 -0.75 4.56 4.86 3iicA1 TYR 147 HB2 -0.05 -0.05 0.04 -0.04 3.06 2.96 3iicA1 TYR 147 HB3 -0.02 0.01 -0.06 -0.04 2.98 2.87 3iicA1 TYR 147 HD2 -0.04 0.05 -0.15 -0.04 7.15 6.97 3iicA1 TYR 147 HE2 -0.03 0.09 -0.06 -0.04 6.85 6.81 3iicA1 ILE 148 H 0.20 0.23 0.17 -0.55 8.25 8.29 3iicA1 ILE 148 HA 0.03 0.35 1.12 -0.75 4.18 4.93 3iicA1 ILE 148 HB 0.01 -0.02 -0.01 -0.04 1.89 1.83 3iicA1 ILE 148 HG12 0.01 -0.04 -0.23 -0.04 1.49 1.19 3iicA1 ILE 148 HG13 0.01 0.17 0.08 -0.04 1.21 1.44 3iicA1 ILE 148 HG23 0.25 -0.01 -0.03 -0.04 0.93 1.10 3iicA1 ILE 148 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.75 3iicA1 GLU 149 H 0.01 0.64 0.32 -0.55 8.60 9.02 3iicA1 GLU 149 HA -0.08 0.39 1.15 -0.75 4.29 5.00 3iicA1 GLU 149 HB2 -0.10 -0.09 0.03 -0.04 2.09 1.89 3iicA1 GLU 149 HB3 -0.13 -0.07 0.09 -0.04 1.99 1.84 3iicA1 GLU 149 HG2 -0.98 -0.01 -0.33 -0.04 2.34 0.98 3iicA1 GLU 149 HG3 -0.29 0.20 -0.05 -0.04 2.34 2.15 3iicA1 ILE 150 H -0.13 0.52 0.32 -0.55 8.25 8.41 3iicA1 ILE 150 HA -0.18 0.27 1.07 -0.75 4.18 4.59 3iicA1 ILE 150 HB -0.11 -0.06 0.09 -0.04 1.89 1.77 3iicA1 ILE 150 HG12 -0.65 0.03 -0.05 -0.04 1.49 0.77 3iicA1 ILE 150 HG13 -0.27 0.05 -0.22 -0.04 1.21 0.73 3iicA1 ILE 150 HG23 -0.33 0.01 -0.15 -0.04 0.93 0.42 3iicA1 ILE 150 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 3iicA1 CYS 151 H -0.02 0.70 0.34 -0.55 8.50 8.97 3iicA1 CYS 151 HA -0.01 0.35 0.92 -0.75 4.58 5.09 3iicA1 CYS 151 HB2 -0.16 -0.05 -0.23 -0.04 2.97 2.49 3iicA1 CYS 151 HB3 0.15 -0.04 0.03 -0.04 2.97 3.06 3iicA1 PHE 152 H 0.07 0.51 0.23 -0.55 8.34 8.59 3iicA1 PHE 152 HA -0.06 0.19 0.86 -0.75 4.62 4.86 3iicA1 PHE 152 HB2 -0.07 -0.04 -0.31 -0.04 3.15 2.70 3iicA1 PHE 152 HB3 -0.26 -0.02 -0.10 -0.04 3.06 2.64 3iicA1 PHE 152 HD2 -0.09 -0.00 -0.18 -0.04 7.28 6.96 3iicA1 PHE 152 HE2 -0.11 0.02 -0.21 -0.04 7.38 7.03 3iicA1 PHE 152 HZ -0.01 0.08 -0.25 -0.04 7.32 7.10 3iicA1 GLU 153 H -0.23 0.75 0.36 -0.55 8.60 8.93 3iicA1 GLU 153 HA 0.02 0.08 0.78 -0.75 4.29 4.42 3iicA1 GLU 153 HB2 -0.02 0.01 0.05 -0.04 2.09 2.09 3iicA1 GLU 153 HB3 -0.03 -0.12 0.03 -0.04 1.99 1.82 3iicA1 GLU 153 HG2 -0.12 0.06 0.03 -0.04 2.34 2.28 3iicA1 GLU 153 HG3 -0.10 -0.02 0.17 -0.04 2.34 2.35 3iicA1 GLY 154 H 0.03 0.14 0.07 -0.55 8.43 8.13 3iicA1 GLY 154 HA2 0.03 0.11 0.21 -0.51 4.01 3.85 3iicA1 GLY 154 HA3 0.07 0.20 0.66 -0.51 4.01 4.43