============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 10 1.000 50.012 48.499 -29.121 -99.200 -91.000 TYR 11 0.840 57.764 49.863 -26.290 -99.200 -91.000 TYR 22 0.840 61.174 40.478 -37.138 -99.200 -91.000 PHE 25 1.000 57.739 44.925 -45.286 -99.200 -91.000 TYR 51 0.840 61.718 38.129 -43.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i02A16 LEU 1 HA 0.02 -0.07 0.19 -0.75 4.35 3.74 1i02A16 LEU 1 HB2 0.02 0.01 0.04 -0.04 1.64 1.67 1i02A16 LEU 1 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.59 1i02A16 LEU 1 HG 0.04 0.05 -0.32 -0.04 1.64 1.36 1i02A16 LEU 1 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 1i02A16 LEU 1 HD23 0.03 0.07 -0.30 -0.04 0.89 0.65 1i02A16 LYS 2 H 0.01 0.10 0.13 -0.55 8.42 8.11 1i02A16 LYS 2 HA 0.12 0.27 1.00 -0.75 4.32 4.95 1i02A16 LYS 2 HB2 0.34 0.06 -0.04 -0.04 1.87 2.18 1i02A16 LYS 2 HB3 0.10 -0.02 -0.26 -0.04 1.79 1.57 1i02A16 LYS 2 HG2 -0.11 -0.11 -0.13 -0.04 1.46 1.07 1i02A16 LYS 2 HG3 -0.31 -0.03 -0.33 -0.04 1.46 0.74 1i02A16 LYS 2 HD2 -0.38 0.02 -0.14 -0.04 1.69 1.15 1i02A16 LYS 2 HD3 -0.68 0.00 -0.14 -0.04 1.68 0.83 1i02A16 LYS 2 HE2 0.05 0.02 -0.13 -0.04 2.99 2.90 1i02A16 LYS 2 HE3 -0.03 -0.06 -0.10 -0.04 2.99 2.76 1i02A16 CYS 3 H 0.17 0.80 0.30 -0.55 8.50 9.22 1i02A16 CYS 3 HA 0.03 -0.15 0.88 -0.75 4.58 4.58 1i02A16 CYS 3 HB2 0.10 0.01 -0.18 -0.04 2.97 2.85 1i02A16 CYS 3 HB3 0.06 0.07 0.07 -0.04 2.97 3.13 1i02A16 ASN 4 H 0.02 -0.11 0.08 -0.55 8.53 7.96 1i02A16 ASN 4 HA 0.11 0.08 0.37 -0.75 4.76 4.56 1i02A16 ASN 4 HB2 -0.00 -0.32 0.05 -0.04 2.88 2.56 1i02A16 ASN 4 HB3 -0.02 0.09 -0.12 -0.04 2.79 2.69 1i02A16 ASN 4 HD21 -0.02 0.02 -0.19 -0.04 7.03 6.79 1i02A16 ASN 4 HD22 -0.03 -0.02 -0.09 -0.04 7.74 7.56 1i02A16 LYS 5 H 0.03 0.63 0.49 -0.55 8.42 9.02 1i02A16 LYS 5 HA 0.02 0.21 0.69 -0.75 4.32 4.49 1i02A16 LYS 5 HB2 0.10 -0.00 -0.22 -0.04 1.87 1.71 1i02A16 LYS 5 HB3 0.03 0.25 -0.41 -0.04 1.79 1.62 1i02A16 LYS 5 HG2 0.19 -0.03 -0.08 -0.04 1.46 1.50 1i02A16 LYS 5 HG3 0.01 -0.10 -0.13 -0.04 1.46 1.20 1i02A16 LYS 5 HD2 0.19 -0.02 0.01 -0.04 1.69 1.83 1i02A16 LYS 5 HD3 0.09 0.05 0.04 -0.04 1.68 1.82 1i02A16 LYS 5 HE2 0.09 0.04 -0.06 -0.04 2.99 3.02 1i02A16 LYS 5 HE3 0.29 -0.02 -0.08 -0.04 2.99 3.14 1i02A16 LEU 6 H -0.01 0.17 0.16 -0.55 8.37 8.14 1i02A16 LEU 6 HA -0.06 0.06 0.16 -0.75 4.35 3.75 1i02A16 LEU 6 HB2 0.01 -0.07 0.19 -0.04 1.64 1.73 1i02A16 LEU 6 HB3 -0.01 0.02 -0.04 -0.04 1.64 1.57 1i02A16 LEU 6 HG -0.03 -0.25 -0.05 -0.04 1.64 1.26 1i02A16 LEU 6 HD13 0.01 -0.01 0.17 -0.04 0.93 1.05 1i02A16 LEU 6 HD23 -0.02 0.04 -0.09 -0.04 0.89 0.77 1i02A16 VAL 7 H -0.19 -0.11 -0.77 -0.55 8.24 6.62 1i02A16 VAL 7 HA -0.17 0.25 0.87 -0.75 4.13 4.31 1i02A16 VAL 7 HB -1.10 -0.12 0.08 -0.04 2.12 0.93 1i02A16 VAL 7 HG13 -0.29 0.01 -0.15 -0.04 0.97 0.50 1i02A16 VAL 7 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.81 1i02A16 PRO 8 HA -0.14 0.13 0.34 -0.51 4.44 4.26 1i02A16 PRO 8 HB2 -0.08 -0.01 0.24 -0.04 2.28 2.39 1i02A16 PRO 8 HB3 -0.08 0.04 0.12 -0.04 2.02 2.06 1i02A16 PRO 8 HG2 -0.08 -0.01 0.09 -0.04 2.03 1.99 1i02A16 PRO 8 HG3 -0.08 0.08 0.08 -0.04 2.03 2.07 1i02A16 PRO 8 HD2 -0.14 0.03 0.15 -0.04 3.68 3.68 1i02A16 PRO 8 HD3 -0.12 0.34 0.28 -0.04 3.65 4.11 1i02A16 LEU 9 H -0.53 0.76 -0.03 -0.55 8.37 8.02 1i02A16 LEU 9 HA -0.04 0.15 0.78 -0.75 4.35 4.49 1i02A16 LEU 9 HB2 -0.78 -0.08 -0.08 -0.04 1.64 0.67 1i02A16 LEU 9 HB3 0.25 -0.02 -0.04 -0.04 1.64 1.79 1i02A16 LEU 9 HG -0.11 0.08 -0.83 -0.04 1.64 0.73 1i02A16 LEU 9 HD13 0.11 -0.02 -0.10 -0.04 0.93 0.88 1i02A16 LEU 9 HD23 0.04 0.01 0.04 -0.04 0.89 0.95 1i02A16 PHE 10 H -1.22 0.13 0.21 -0.55 8.34 6.91 1i02A16 PHE 10 HA 0.07 0.23 0.90 -0.75 4.62 5.06 1i02A16 PHE 10 HB2 -0.17 0.05 0.18 -0.04 3.15 3.16 1i02A16 PHE 10 HB3 -0.12 0.04 0.07 -0.04 3.06 3.01 1i02A16 PHE 10 HD2 -0.03 0.05 -0.17 -0.04 7.28 7.09 1i02A16 PHE 10 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.30 1i02A16 PHE 10 HZ -0.01 0.02 -0.03 -0.04 7.32 7.25 1i02A16 TYR 11 H -0.46 0.19 0.19 -0.55 8.29 7.66 1i02A16 TYR 11 HA 0.03 0.03 0.80 -0.75 4.56 4.67 1i02A16 TYR 11 HB2 0.03 0.07 -0.23 -0.04 3.06 2.89 1i02A16 TYR 11 HB3 0.01 -0.00 -0.33 -0.04 2.98 2.63 1i02A16 TYR 11 HD2 0.05 0.06 -0.32 -0.04 7.15 6.90 1i02A16 TYR 11 HE2 0.04 0.03 -0.08 -0.04 6.85 6.81 1i02A16 LYS 12 H 0.22 0.85 0.26 -0.55 8.42 9.20 1i02A16 LYS 12 HA 0.06 0.13 0.93 -0.75 4.32 4.69 1i02A16 LYS 12 HB2 0.08 -0.03 -0.02 -0.04 1.87 1.86 1i02A16 LYS 12 HB3 0.10 0.04 0.05 -0.04 1.79 1.94 1i02A16 LYS 12 HG2 0.07 -0.22 0.25 -0.04 1.46 1.51 1i02A16 LYS 12 HG3 0.06 -0.03 0.13 -0.04 1.46 1.58 1i02A16 LYS 12 HD2 0.11 -0.09 0.16 -0.04 1.69 1.82 1i02A16 LYS 12 HD3 0.10 0.42 0.05 -0.04 1.68 2.21 1i02A16 LYS 12 HE2 0.08 0.05 0.08 -0.04 2.99 3.17 1i02A16 LYS 12 HE3 0.06 -0.06 0.08 -0.04 2.99 3.04 1i02A16 THR 13 H 0.07 0.07 0.18 -0.55 8.28 8.06 1i02A16 THR 13 HA 0.12 0.26 0.86 -0.75 4.39 4.88 1i02A16 THR 13 HB 0.06 -0.00 -0.01 -0.04 4.32 4.32 1i02A16 THR 13 HG23 0.07 0.08 0.07 -0.04 1.22 1.41 1i02A16 CYS 14 H 0.06 0.51 0.22 -0.55 8.50 8.74 1i02A16 CYS 14 HA 0.07 0.12 0.87 -0.75 4.58 4.89 1i02A16 CYS 14 HB2 0.04 0.05 -0.11 -0.04 2.97 2.91 1i02A16 CYS 14 HB3 0.05 -0.05 -0.15 -0.04 2.97 2.78 1i02A16 PRO 15 HA 0.02 -0.02 0.39 -0.51 4.44 4.33 1i02A16 PRO 15 HB2 0.01 0.14 -0.08 -0.04 2.28 2.31 1i02A16 PRO 15 HB3 0.02 -0.02 0.07 -0.04 2.02 2.05 1i02A16 PRO 15 HG2 0.01 0.04 0.03 -0.04 2.03 2.08 1i02A16 PRO 15 HG3 0.03 0.01 0.06 -0.04 2.03 2.08 1i02A16 PRO 15 HD2 0.04 0.08 0.10 -0.04 3.68 3.87 1i02A16 PRO 15 HD3 0.05 0.19 0.15 -0.04 3.65 4.00 1i02A16 ALA 16 H 0.01 0.04 0.15 -0.55 8.40 8.05 1i02A16 ALA 16 HA 0.01 -0.01 0.34 -0.75 4.34 3.93 1i02A16 ALA 16 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 1i02A16 GLY 17 H 0.01 0.06 0.16 -0.55 8.43 8.11 1i02A16 GLY 17 HA2 0.00 -0.03 0.33 -0.51 4.01 3.80 1i02A16 GLY 17 HA3 -0.00 0.10 0.64 -0.51 4.01 4.24 1i02A16 LYS 18 H 0.01 0.10 0.08 -0.55 8.42 8.06 1i02A16 LYS 18 HA 0.01 0.05 0.65 -0.75 4.32 4.27 1i02A16 LYS 18 HB2 0.03 -0.03 -0.25 -0.04 1.87 1.58 1i02A16 LYS 18 HB3 0.01 0.02 -0.32 -0.04 1.79 1.47 1i02A16 LYS 18 HG2 0.03 -0.15 -0.59 -0.04 1.46 0.70 1i02A16 LYS 18 HG3 0.01 0.12 -0.71 -0.04 1.46 0.84 1i02A16 LYS 18 HD2 0.02 -0.09 0.17 -0.04 1.69 1.74 1i02A16 LYS 18 HD3 0.03 0.04 -0.19 -0.04 1.68 1.52 1i02A16 LYS 18 HE2 0.02 0.20 -0.70 -0.04 2.99 2.46 1i02A16 LYS 18 HE3 0.01 -0.43 -0.06 -0.04 2.99 2.48 1i02A16 ASN 19 H 0.02 0.16 0.22 -0.55 8.53 8.38 1i02A16 ASN 19 HA 0.02 0.15 0.64 -0.75 4.76 4.82 1i02A16 ASN 19 HB2 0.01 -0.01 0.11 -0.04 2.88 2.95 1i02A16 ASN 19 HB3 0.01 0.03 -0.22 -0.04 2.79 2.57 1i02A16 ASN 19 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.95 1i02A16 ASN 19 HD22 0.01 0.00 -0.05 -0.04 7.74 7.66 1i02A16 LEU 20 H 0.03 0.07 0.26 -0.55 8.37 8.19 1i02A16 LEU 20 HA 0.04 0.24 1.26 -0.75 4.35 5.14 1i02A16 LEU 20 HB2 0.05 0.07 -0.05 -0.04 1.64 1.67 1i02A16 LEU 20 HB3 0.05 -0.04 0.03 -0.04 1.64 1.65 1i02A16 LEU 20 HG 0.02 -0.24 -0.64 -0.04 1.64 0.75 1i02A16 LEU 20 HD13 0.02 -0.03 -0.26 -0.04 0.93 0.61 1i02A16 LEU 20 HD23 0.02 -0.03 -0.46 -0.04 0.89 0.38 1i02A16 CYS 21 H 0.08 0.23 0.35 -0.55 8.50 8.61 1i02A16 CYS 21 HA 0.15 0.11 0.95 -0.75 4.58 5.03 1i02A16 CYS 21 HB2 0.05 -0.02 -0.10 -0.04 2.97 2.86 1i02A16 CYS 21 HB3 0.05 0.09 0.06 -0.04 2.97 3.14 1i02A16 TYR 22 H 0.29 0.41 -0.03 -0.55 8.29 8.40 1i02A16 TYR 22 HA 0.06 0.61 1.11 -0.75 4.56 5.60 1i02A16 TYR 22 HB2 0.09 0.03 -0.16 -0.04 3.06 2.98 1i02A16 TYR 22 HB3 0.06 -0.09 -0.40 -0.04 2.98 2.51 1i02A16 TYR 22 HD2 0.10 -0.03 -0.55 -0.04 7.15 6.63 1i02A16 TYR 22 HE2 0.07 -0.06 -0.06 -0.04 6.85 6.75 1i02A16 LYS 23 H 0.07 0.37 0.22 -0.55 8.42 8.53 1i02A16 LYS 23 HA -0.32 0.36 1.03 -0.75 4.32 4.64 1i02A16 LYS 23 HB2 0.15 0.01 0.05 -0.04 1.87 2.03 1i02A16 LYS 23 HB3 -0.04 -0.00 -0.07 -0.04 1.79 1.65 1i02A16 LYS 23 HG2 0.09 0.03 -0.02 -0.04 1.46 1.52 1i02A16 LYS 23 HG3 0.29 -0.14 0.27 -0.04 1.46 1.84 1i02A16 LYS 23 HD2 0.18 0.02 -0.03 -0.04 1.69 1.82 1i02A16 LYS 23 HD3 0.04 -0.00 -0.05 -0.04 1.68 1.62 1i02A16 LYS 23 HE2 0.07 0.03 -0.05 -0.04 2.99 3.00 1i02A16 LYS 23 HE3 0.22 -0.08 0.00 -0.04 2.99 3.10 1i02A16 MET 24 H -0.19 0.28 0.21 -0.55 8.47 8.22 1i02A16 MET 24 HA -0.76 0.46 1.05 -0.75 4.52 4.51 1i02A16 MET 24 HB2 -0.25 -0.02 0.01 -0.04 2.15 1.85 1i02A16 MET 24 HB3 -0.13 -0.07 0.19 -0.04 2.03 1.98 1i02A16 MET 24 HG2 -0.49 0.09 -0.12 -0.04 2.63 2.07 1i02A16 MET 24 HG3 -1.41 -0.00 -0.03 -0.04 2.56 1.08 1i02A16 MET 24 HE3 0.19 -0.01 -0.03 -0.04 2.10 2.21 1i02A16 PHE 25 H -1.07 0.39 0.26 -0.55 8.34 7.37 1i02A16 PHE 25 HA -0.09 0.12 0.74 -0.75 4.62 4.63 1i02A16 PHE 25 HB2 -0.06 -0.09 0.17 -0.04 3.15 3.13 1i02A16 PHE 25 HB3 -0.08 -0.12 0.07 -0.04 3.06 2.89 1i02A16 PHE 25 HD2 -0.07 0.07 -0.25 -0.04 7.28 6.98 1i02A16 PHE 25 HE2 -0.04 0.00 -0.05 -0.04 7.38 7.25 1i02A16 PHE 25 HZ -0.02 -0.03 -0.06 -0.04 7.32 7.17 1i02A16 MET 26 H 0.36 0.21 0.08 -0.55 8.47 8.58 1i02A16 MET 26 HA 0.02 0.49 1.06 -0.75 4.52 5.34 1i02A16 MET 26 HB2 0.08 0.00 0.03 -0.04 2.15 2.23 1i02A16 MET 26 HB3 0.06 -0.24 0.13 -0.04 2.03 1.93 1i02A16 MET 26 HG2 0.02 -0.01 0.10 -0.04 2.63 2.70 1i02A16 MET 26 HG3 0.01 0.15 -0.10 -0.04 2.56 2.58 1i02A16 MET 26 HE3 0.05 0.01 -0.09 -0.04 2.10 2.03 1i02A16 VAL 27 H 0.05 0.29 0.04 -0.55 8.24 8.06 1i02A16 VAL 27 HA 0.12 0.17 0.58 -0.75 4.13 4.24 1i02A16 VAL 27 HB 0.04 0.13 -0.02 -0.04 2.12 2.22 1i02A16 VAL 27 HG13 0.05 0.01 0.01 -0.04 0.97 0.99 1i02A16 VAL 27 HG23 0.03 -0.01 -0.51 -0.04 0.95 0.42 1i02A16 ALA 28 H 0.05 -0.03 -0.05 -0.55 8.40 7.82 1i02A16 ALA 28 HA 0.02 0.14 0.52 -0.75 4.34 4.27 1i02A16 ALA 28 HB3 0.02 0.00 0.09 -0.04 1.41 1.49 1i02A16 THR 29 H 0.04 -0.04 -0.26 -0.55 8.28 7.47 1i02A16 THR 29 HA -0.01 0.26 0.79 -0.75 4.39 4.68 1i02A16 THR 29 HB 0.01 -0.02 0.16 -0.04 4.32 4.42 1i02A16 THR 29 HG23 -0.02 -0.01 0.06 -0.04 1.22 1.20 1i02A16 PRO 30 HA -0.13 -0.01 0.34 -0.51 4.44 4.13 1i02A16 PRO 30 HB2 -0.08 0.01 0.01 -0.04 2.28 2.18 1i02A16 PRO 30 HB3 0.34 0.04 0.09 -0.04 2.02 2.45 1i02A16 PRO 30 HG2 0.04 0.03 -0.06 -0.04 2.03 1.99 1i02A16 PRO 30 HG3 0.13 0.00 0.05 -0.04 2.03 2.17 1i02A16 PRO 30 HD2 0.00 0.18 -0.27 -0.04 3.68 3.55 1i02A16 PRO 30 HD3 0.05 -0.11 -1.26 -0.04 3.65 2.29 1i02A16 LYS 31 H -0.11 0.09 -1.13 -0.55 8.42 6.72 1i02A16 LYS 31 HA -0.15 0.07 0.37 -0.75 4.32 3.85 1i02A16 LYS 31 HB2 -0.07 -0.05 -0.02 -0.04 1.87 1.68 1i02A16 LYS 31 HB3 -0.08 0.03 -0.08 -0.04 1.79 1.62 1i02A16 LYS 31 HG2 -0.05 -0.02 -0.00 -0.04 1.46 1.35 1i02A16 LYS 31 HG3 -0.08 0.02 0.07 -0.04 1.46 1.44 1i02A16 LYS 31 HD2 -0.08 -0.01 -0.16 -0.04 1.69 1.41 1i02A16 LYS 31 HD3 -0.04 -0.00 -0.05 -0.04 1.68 1.54 1i02A16 LYS 31 HE2 -0.04 -0.00 -0.05 -0.04 2.99 2.86 1i02A16 LYS 31 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.88 1i02A16 VAL 32 H -0.23 0.14 -0.41 -0.55 8.24 7.19 1i02A16 VAL 32 HA -0.18 0.20 0.69 -0.75 4.13 4.08 1i02A16 VAL 32 HB -0.09 -0.00 -0.35 -0.04 2.12 1.64 1i02A16 VAL 32 HG13 -0.06 -0.01 0.03 -0.04 0.97 0.89 1i02A16 VAL 32 HG23 -0.07 0.03 -0.06 -0.04 0.95 0.81 1i02A16 PRO 33 HA 0.16 -0.06 0.22 -0.51 4.44 4.26 1i02A16 PRO 33 HB2 0.03 0.08 -0.12 -0.04 2.28 2.22 1i02A16 PRO 33 HB3 0.29 -0.03 -0.09 -0.04 2.02 2.16 1i02A16 PRO 33 HG2 -0.08 0.06 -0.03 -0.04 2.03 1.94 1i02A16 PRO 33 HG3 -0.16 0.03 -0.03 -0.04 2.03 1.83 1i02A16 PRO 33 HD2 -0.15 0.15 0.12 -0.04 3.68 3.76 1i02A16 PRO 33 HD3 -0.33 0.21 -0.09 -0.04 3.65 3.40 1i02A16 VAL 34 H 0.15 0.26 0.29 -0.55 8.24 8.39 1i02A16 VAL 34 HA 0.00 0.15 0.69 -0.75 4.13 4.22 1i02A16 VAL 34 HB 0.01 -0.05 0.15 -0.04 2.12 2.19 1i02A16 VAL 34 HG13 0.05 -0.00 0.11 -0.04 0.97 1.09 1i02A16 VAL 34 HG23 0.01 -0.04 0.18 -0.04 0.95 1.06 1i02A16 LYS 35 H 0.00 0.27 0.20 -0.55 8.42 8.34 1i02A16 LYS 35 HA -0.03 0.20 0.99 -0.75 4.32 4.72 1i02A16 LYS 35 HB2 -0.03 0.04 0.15 -0.04 1.87 1.99 1i02A16 LYS 35 HB3 -0.07 -0.04 -0.01 -0.04 1.79 1.62 1i02A16 LYS 35 HG2 0.01 0.02 0.11 -0.04 1.46 1.56 1i02A16 LYS 35 HG3 0.02 0.03 -0.07 -0.04 1.46 1.39 1i02A16 LYS 35 HD2 0.08 -0.02 -0.02 -0.04 1.69 1.70 1i02A16 LYS 35 HD3 0.14 -0.02 -0.03 -0.04 1.68 1.73 1i02A16 LYS 35 HE2 0.05 0.03 0.01 -0.04 2.99 3.04 1i02A16 LYS 35 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 1i02A16 ARG 36 H -0.08 0.18 0.14 -0.55 8.46 8.14 1i02A16 ARG 36 HA -0.30 0.25 1.01 -0.75 4.34 4.55 1i02A16 ARG 36 HB2 -0.06 -0.22 0.04 -0.04 1.90 1.62 1i02A16 ARG 36 HB3 -0.07 0.26 -0.14 -0.04 1.80 1.80 1i02A16 ARG 36 HG2 -0.09 0.07 -0.15 -0.04 1.67 1.46 1i02A16 ARG 36 HG3 -0.06 0.04 -0.46 -0.04 1.67 1.15 1i02A16 ARG 36 HD2 -0.06 0.08 -0.75 -0.04 3.22 2.45 1i02A16 ARG 36 HD3 -0.05 -0.16 -0.26 -0.04 3.22 2.70 1i02A16 GLY 37 H -0.67 0.62 0.24 -0.55 8.43 8.08 1i02A16 GLY 37 HA2 0.07 0.17 0.73 -0.51 4.01 4.47 1i02A16 GLY 37 HA3 0.28 -0.04 0.38 -0.51 4.01 4.12 1i02A16 CYS 38 H 0.33 0.18 0.19 -0.55 8.50 8.65 1i02A16 CYS 38 HA 0.20 0.14 0.95 -0.75 4.58 5.12 1i02A16 CYS 38 HB2 0.12 -0.01 0.15 -0.04 2.97 3.18 1i02A16 CYS 38 HB3 0.09 0.03 -0.08 -0.04 2.97 2.97 1i02A16 ILE 39 H 0.12 0.39 -0.26 -0.55 8.25 7.95 1i02A16 ILE 39 HA -0.07 0.20 0.83 -0.75 4.18 4.39 1i02A16 ILE 39 HB 0.17 -0.09 -0.46 -0.04 1.89 1.46 1i02A16 ILE 39 HG12 -0.33 0.03 0.06 -0.04 1.49 1.22 1i02A16 ILE 39 HG13 -0.69 -0.04 -0.38 -0.04 1.21 0.06 1i02A16 ILE 39 HG23 0.01 -0.05 -0.54 -0.04 0.93 0.31 1i02A16 ILE 39 HD13 -0.09 0.05 -0.09 -0.04 0.88 0.71 1i02A16 ASP 40 H -0.04 0.16 0.16 -0.55 8.40 8.14 1i02A16 ASP 40 HA 0.00 -0.05 0.83 -0.75 4.63 4.65 1i02A16 ASP 40 HB2 -0.01 0.36 0.30 -0.04 2.71 3.32 1i02A16 ASP 40 HB3 -0.03 -0.07 0.17 -0.04 2.70 2.73 1i02A16 VAL 41 H -0.04 0.02 0.09 -0.55 8.24 7.75 1i02A16 VAL 41 HA -0.02 0.15 0.65 -0.75 4.13 4.16 1i02A16 VAL 41 HB -0.05 0.05 -0.14 -0.04 2.12 1.94 1i02A16 VAL 41 HG13 -0.02 0.04 -0.16 -0.04 0.97 0.79 1i02A16 VAL 41 HG23 -0.06 -0.01 -0.03 -0.04 0.95 0.81 1i02A16 CYS 42 H -0.02 0.15 0.02 -0.55 8.50 8.11 1i02A16 CYS 42 HA -0.01 0.09 0.55 -0.75 4.58 4.46 1i02A16 CYS 42 HB2 0.02 -0.07 0.03 -0.04 2.97 2.91 1i02A16 CYS 42 HB3 0.00 0.02 0.12 -0.04 2.97 3.07 1i02A16 PRO 43 HA -0.18 0.03 0.26 -0.51 4.44 4.04 1i02A16 PRO 43 HB2 -0.79 0.09 -0.13 -0.04 2.28 1.41 1i02A16 PRO 43 HB3 -0.42 0.01 0.06 -0.04 2.02 1.62 1i02A16 PRO 43 HG2 -0.68 -0.01 -0.07 -0.04 2.03 1.24 1i02A16 PRO 43 HG3 -0.36 0.04 0.01 -0.04 2.03 1.67 1i02A16 PRO 43 HD2 0.00 0.05 0.10 -0.04 3.68 3.80 1i02A16 PRO 43 HD3 -0.13 0.36 0.25 -0.04 3.65 4.09 1i02A16 LYS 44 H -0.17 0.06 0.11 -0.55 8.42 7.86 1i02A16 LYS 44 HA -0.05 0.07 0.55 -0.75 4.32 4.14 1i02A16 LYS 44 HB2 -0.07 -0.01 0.10 -0.04 1.87 1.85 1i02A16 LYS 44 HB3 -0.04 0.03 0.09 -0.04 1.79 1.83 1i02A16 LYS 44 HG2 -0.05 0.02 0.04 -0.04 1.46 1.43 1i02A16 LYS 44 HG3 -0.08 -0.03 0.06 -0.04 1.46 1.37 1i02A16 LYS 44 HD2 -0.11 -0.06 0.10 -0.04 1.69 1.57 1i02A16 LYS 44 HD3 -0.06 0.02 0.04 -0.04 1.68 1.64 1i02A16 LYS 44 HE2 -0.07 0.01 0.01 -0.04 2.99 2.90 1i02A16 LYS 44 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.89 1i02A16 SER 45 H -0.00 0.10 0.19 -0.55 8.46 8.20 1i02A16 SER 45 HA 0.11 -0.05 0.41 -0.75 4.49 4.19 1i02A16 SER 45 HB2 0.02 -0.02 0.18 -0.04 3.95 4.09 1i02A16 SER 45 HB3 0.03 0.10 0.03 -0.04 3.93 4.05 1i02A16 SER 46 H 0.07 0.34 0.29 -0.55 8.46 8.61 1i02A16 SER 46 HA 0.02 0.22 0.88 -0.75 4.49 4.86 1i02A16 SER 46 HB2 0.06 0.14 -0.03 -0.04 3.95 4.08 1i02A16 SER 46 HB3 0.07 0.04 0.24 -0.04 3.93 4.23 1i02A16 LEU 47 H 0.02 0.10 0.20 -0.55 8.37 8.16 1i02A16 LEU 47 HA 0.02 0.22 0.70 -0.75 4.35 4.54 1i02A16 LEU 47 HB2 0.02 -0.02 0.13 -0.04 1.64 1.73 1i02A16 LEU 47 HB3 0.02 0.01 0.00 -0.04 1.64 1.63 1i02A16 LEU 47 HG 0.02 0.06 0.04 -0.04 1.64 1.71 1i02A16 LEU 47 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1i02A16 LEU 47 HD23 0.01 0.00 0.05 -0.04 0.89 0.92 1i02A16 LEU 48 H 0.03 -0.09 0.10 -0.55 8.37 7.85 1i02A16 LEU 48 HA 0.02 0.16 0.96 -0.75 4.35 4.73 1i02A16 LEU 48 HB2 0.02 -0.05 0.05 -0.04 1.64 1.62 1i02A16 LEU 48 HB3 0.02 0.06 -0.01 -0.04 1.64 1.66 1i02A16 LEU 48 HG 0.02 0.06 -0.04 -0.04 1.64 1.63 1i02A16 LEU 48 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 1i02A16 LEU 48 HD23 0.02 -0.01 0.13 -0.04 0.89 0.99 1i02A16 VAL 49 H 0.03 -0.11 0.12 -0.55 8.24 7.73 1i02A16 VAL 49 HA -0.08 0.48 1.09 -0.75 4.13 4.86 1i02A16 VAL 49 HB 0.03 -0.03 -0.01 -0.04 2.12 2.07 1i02A16 VAL 49 HG13 0.19 -0.02 0.01 -0.04 0.97 1.11 1i02A16 VAL 49 HG23 -0.11 0.01 0.02 -0.04 0.95 0.84 1i02A16 LYS 50 H -0.42 0.44 0.13 -0.55 8.42 8.01 1i02A16 LYS 50 HA 0.01 0.08 0.83 -0.75 4.32 4.49 1i02A16 LYS 50 HB2 -0.11 -0.02 -0.54 -0.04 1.87 1.16 1i02A16 LYS 50 HB3 -0.73 -0.01 -0.20 -0.04 1.79 0.81 1i02A16 LYS 50 HG2 -0.06 0.03 -0.17 -0.04 1.46 1.21 1i02A16 LYS 50 HG3 -0.02 -0.08 0.05 -0.04 1.46 1.36 1i02A16 LYS 50 HD2 0.04 -0.02 -0.22 -0.04 1.69 1.44 1i02A16 LYS 50 HD3 0.10 0.04 -0.10 -0.04 1.68 1.68 1i02A16 LYS 50 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.97 1i02A16 LYS 50 HE3 0.03 0.05 0.00 -0.04 2.99 3.03 1i02A16 TYR 51 H 0.13 0.20 0.01 -0.55 8.29 8.08 1i02A16 TYR 51 HA -0.17 0.24 0.85 -0.75 4.56 4.73 1i02A16 TYR 51 HB2 -0.04 0.07 -0.03 -0.04 3.06 3.03 1i02A16 TYR 51 HB3 0.04 0.01 -0.11 -0.04 2.98 2.88 1i02A16 TYR 51 HD2 0.01 -0.04 -0.28 -0.04 7.15 6.80 1i02A16 TYR 51 HE2 -0.01 -0.01 -0.20 -0.04 6.85 6.59 1i02A16 VAL 52 H -0.02 0.43 0.19 -0.55 8.24 8.30 1i02A16 VAL 52 HA 0.10 0.12 0.76 -0.75 4.13 4.36 1i02A16 VAL 52 HB 0.25 0.02 0.20 -0.04 2.12 2.54 1i02A16 VAL 52 HG13 0.11 0.01 -0.13 -0.04 0.97 0.92 1i02A16 VAL 52 HG23 0.25 0.01 -0.05 -0.04 0.95 1.12 1i02A16 CYS 53 H 0.08 0.20 0.20 -0.55 8.50 8.43 1i02A16 CYS 53 HA 0.12 0.54 1.07 -0.75 4.58 5.56 1i02A16 CYS 53 HB2 0.06 -0.02 -0.03 -0.04 2.97 2.94 1i02A16 CYS 53 HB3 0.08 -0.03 -0.17 -0.04 2.97 2.81 1i02A16 CYS 54 H 0.07 0.26 0.29 -0.55 8.50 8.58 1i02A16 CYS 54 HA 0.03 0.17 0.90 -0.75 4.58 4.94 1i02A16 CYS 54 HB2 0.02 -0.01 -0.05 -0.04 2.97 2.90 1i02A16 CYS 54 HB3 0.03 0.08 -0.06 -0.04 2.97 2.98 1i02A16 ASN 55 H 0.02 0.17 0.08 -0.55 8.53 8.25 1i02A16 ASN 55 HA 0.02 0.19 0.62 -0.75 4.76 4.84 1i02A16 ASN 55 HB2 0.02 -0.05 0.10 -0.04 2.88 2.91 1i02A16 ASN 55 HB3 0.01 -0.01 0.26 -0.04 2.79 3.01 1i02A16 ASN 55 HD21 0.01 -0.03 0.04 -0.04 7.03 7.00 1i02A16 ASN 55 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 1i02A16 THR 56 H 0.02 0.34 0.02 -0.55 8.28 8.12 1i02A16 THR 56 HA 0.00 0.14 0.67 -0.75 4.39 4.45 1i02A16 THR 56 HB -0.00 0.04 -0.15 -0.04 4.32 4.16 1i02A16 THR 56 HG23 -0.00 0.01 0.01 -0.04 1.22 1.20 1i02A16 ASP 57 H -0.01 0.17 0.05 -0.55 8.40 8.06 1i02A16 ASP 57 HA -0.01 0.22 0.87 -0.75 4.63 4.97 1i02A16 ASP 57 HB2 -0.01 -0.00 0.03 -0.04 2.71 2.68 1i02A16 ASP 57 HB3 -0.04 0.01 0.13 -0.04 2.70 2.76 1i02A16 ARG 58 H -0.01 0.63 0.27 -0.55 8.46 8.80 1i02A16 ARG 58 HA -0.04 -0.28 0.35 -0.75 4.34 3.62 1i02A16 ARG 58 HB2 -0.16 -0.07 -0.60 -0.04 1.90 1.03 1i02A16 ARG 58 HB3 -0.10 0.16 0.30 -0.04 1.80 2.11 1i02A16 ARG 58 HG2 -0.18 -0.11 -0.21 -0.04 1.67 1.12 1i02A16 ARG 58 HG3 -0.42 0.02 -0.13 -0.04 1.67 1.09 1i02A16 ARG 58 HD2 -0.09 0.06 0.05 -0.04 3.22 3.20 1i02A16 ARG 58 HD3 -0.05 -0.08 -0.05 -0.04 3.22 3.00 1i02A16 CYS 59 H 0.00 0.10 -0.13 -0.55 8.50 7.93 1i02A16 CYS 59 HA -0.01 0.28 0.73 -0.75 4.58 4.82 1i02A16 CYS 59 HB2 0.01 0.01 0.01 -0.04 2.97 2.96 1i02A16 CYS 59 HB3 -0.00 0.01 -0.39 -0.04 2.97 2.55 1i02A16 ASN 60 H -0.00 -0.07 -0.21 -0.55 8.53 7.70 1i02A16 ASN 60 HA 0.01 0.27 0.57 -0.75 4.76 4.85 1i02A16 ASN 60 HB2 0.00 0.06 -0.26 -0.04 2.88 2.64 1i02A16 ASN 60 HB3 0.03 -0.06 -0.41 -0.04 2.79 2.31 1i02A16 ASN 60 HD21 -0.11 0.05 -0.17 -0.04 7.03 6.76 1i02A16 ASN 60 HD22 -0.05 0.28 -0.09 -0.04 7.74 7.85