============================================================================= 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 50.025 48.852 -29.732 -99.200 -91.000 TYR 11 0.840 57.757 49.851 -26.346 -99.200 -91.000 TYR 22 0.840 61.020 40.540 -37.334 -99.200 -91.000 PHE 25 1.000 58.107 45.356 -45.476 -99.200 -91.000 TYR 51 0.840 62.097 37.975 -43.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i02A3 LEU 1 HA -0.03 -0.09 0.16 -0.75 4.35 3.64 1i02A3 LEU 1 HB2 -0.01 0.10 -0.07 -0.04 1.64 1.63 1i02A3 LEU 1 HB3 -0.02 0.05 -0.19 -0.04 1.64 1.44 1i02A3 LEU 1 HG -0.03 -0.02 -0.02 -0.04 1.64 1.53 1i02A3 LEU 1 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.89 1i02A3 LEU 1 HD23 -0.01 0.08 0.08 -0.04 0.89 0.99 1i02A3 LYS 2 H -0.08 0.07 0.11 -0.55 8.42 7.97 1i02A3 LYS 2 HA -0.05 0.29 1.02 -0.75 4.32 4.83 1i02A3 LYS 2 HB2 -0.23 -0.06 -0.03 -0.04 1.87 1.51 1i02A3 LYS 2 HB3 -0.47 -0.03 -0.14 -0.04 1.79 1.10 1i02A3 LYS 2 HG2 -0.37 -0.01 -0.21 -0.04 1.46 0.83 1i02A3 LYS 2 HG3 -0.06 0.07 -0.10 -0.04 1.46 1.33 1i02A3 LYS 2 HD2 -0.37 -0.02 -0.11 -0.04 1.69 1.15 1i02A3 LYS 2 HD3 -0.01 -0.02 -0.12 -0.04 1.68 1.49 1i02A3 LYS 2 HE2 -0.03 -0.02 -0.09 -0.04 2.99 2.81 1i02A3 LYS 2 HE3 -0.05 0.09 -0.30 -0.04 2.99 2.69 1i02A3 CYS 3 H -0.00 0.65 0.25 -0.55 8.50 8.85 1i02A3 CYS 3 HA -0.03 -0.19 0.88 -0.75 4.58 4.49 1i02A3 CYS 3 HB2 0.02 0.03 -0.11 -0.04 2.97 2.87 1i02A3 CYS 3 HB3 -0.01 0.04 0.10 -0.04 2.97 3.06 1i02A3 ASN 4 H 0.00 -0.15 0.14 -0.55 8.53 7.97 1i02A3 ASN 4 HA 0.13 0.07 0.36 -0.75 4.76 4.56 1i02A3 ASN 4 HB2 -0.02 -0.16 -0.07 -0.04 2.88 2.59 1i02A3 ASN 4 HB3 -0.01 0.12 -0.04 -0.04 2.79 2.82 1i02A3 ASN 4 HD21 0.01 0.03 -0.10 -0.04 7.03 6.92 1i02A3 ASN 4 HD22 0.01 0.12 -0.18 -0.04 7.74 7.64 1i02A3 LYS 5 H 0.07 0.63 0.52 -0.55 8.42 9.09 1i02A3 LYS 5 HA 0.04 0.26 0.82 -0.75 4.32 4.69 1i02A3 LYS 5 HB2 0.17 -0.03 -0.08 -0.04 1.87 1.88 1i02A3 LYS 5 HB3 0.23 0.26 -0.36 -0.04 1.79 1.88 1i02A3 LYS 5 HG2 0.44 -0.09 -0.10 -0.04 1.46 1.66 1i02A3 LYS 5 HG3 0.16 -0.07 0.04 -0.04 1.46 1.55 1i02A3 LYS 5 HD2 0.16 0.05 -0.11 -0.04 1.69 1.75 1i02A3 LYS 5 HD3 0.21 -0.02 -0.04 -0.04 1.68 1.79 1i02A3 LYS 5 HE2 0.08 -0.03 0.06 -0.04 2.99 3.06 1i02A3 LYS 5 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 1i02A3 LEU 6 H 0.02 0.15 0.18 -0.55 8.37 8.18 1i02A3 LEU 6 HA -0.04 0.04 0.19 -0.75 4.35 3.78 1i02A3 LEU 6 HB2 0.03 -0.06 0.16 -0.04 1.64 1.73 1i02A3 LEU 6 HB3 0.05 0.01 -0.07 -0.04 1.64 1.59 1i02A3 LEU 6 HG -0.04 -0.15 -0.20 -0.04 1.64 1.21 1i02A3 LEU 6 HD13 0.01 0.05 0.02 -0.04 0.93 0.97 1i02A3 LEU 6 HD23 -0.02 0.07 -0.07 -0.04 0.89 0.84 1i02A3 VAL 7 H 0.05 -0.11 -0.68 -0.55 8.24 6.94 1i02A3 VAL 7 HA -0.10 0.24 0.85 -0.75 4.13 4.37 1i02A3 VAL 7 HB -0.76 -0.15 0.04 -0.04 2.12 1.21 1i02A3 VAL 7 HG13 -0.17 0.02 -0.09 -0.04 0.97 0.69 1i02A3 VAL 7 HG23 0.20 -0.00 -0.12 -0.04 0.95 0.99 1i02A3 PRO 8 HA -0.13 0.13 0.36 -0.51 4.44 4.29 1i02A3 PRO 8 HB2 -0.10 -0.01 0.25 -0.04 2.28 2.38 1i02A3 PRO 8 HB3 -0.07 0.05 0.12 -0.04 2.02 2.08 1i02A3 PRO 8 HG2 -0.07 -0.01 0.09 -0.04 2.03 2.00 1i02A3 PRO 8 HG3 -0.06 0.09 0.09 -0.04 2.03 2.11 1i02A3 PRO 8 HD2 -0.13 0.03 0.14 -0.04 3.68 3.69 1i02A3 PRO 8 HD3 -0.08 0.32 0.28 -0.04 3.65 4.13 1i02A3 LEU 9 H -0.57 0.73 0.01 -0.55 8.37 7.99 1i02A3 LEU 9 HA -0.22 0.15 0.77 -0.75 4.35 4.30 1i02A3 LEU 9 HB2 -0.86 -0.08 -0.29 -0.04 1.64 0.37 1i02A3 LEU 9 HB3 -0.81 -0.03 -0.10 -0.04 1.64 0.66 1i02A3 LEU 9 HG -0.17 0.14 -0.08 -0.04 1.64 1.49 1i02A3 LEU 9 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1i02A3 LEU 9 HD23 -0.05 -0.01 0.07 -0.04 0.89 0.86 1i02A3 PHE 10 H -1.16 0.16 0.24 -0.55 8.34 7.03 1i02A3 PHE 10 HA -0.27 0.22 0.86 -0.75 4.62 4.67 1i02A3 PHE 10 HB2 -0.23 0.04 0.15 -0.04 3.15 3.07 1i02A3 PHE 10 HB3 -0.22 0.05 0.05 -0.04 3.06 2.91 1i02A3 PHE 10 HD2 -0.07 0.04 -0.14 -0.04 7.28 7.06 1i02A3 PHE 10 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.25 1i02A3 PHE 10 HZ -0.03 0.02 -0.04 -0.04 7.32 7.23 1i02A3 TYR 11 H -0.55 0.22 0.21 -0.55 8.29 7.63 1i02A3 TYR 11 HA 0.08 0.09 0.77 -0.75 4.56 4.74 1i02A3 TYR 11 HB2 0.03 0.20 -0.16 -0.04 3.06 3.08 1i02A3 TYR 11 HB3 0.02 -0.02 -0.34 -0.04 2.98 2.60 1i02A3 TYR 11 HD2 0.03 0.06 -0.50 -0.04 7.15 6.70 1i02A3 TYR 11 HE2 0.03 0.01 -0.10 -0.04 6.85 6.75 1i02A3 LYS 12 H 0.22 0.61 0.23 -0.55 8.42 8.92 1i02A3 LYS 12 HA 0.16 0.13 0.96 -0.75 4.32 4.82 1i02A3 LYS 12 HB2 0.09 0.08 0.14 -0.04 1.87 2.13 1i02A3 LYS 12 HB3 0.08 0.12 0.12 -0.04 1.79 2.06 1i02A3 LYS 12 HG2 0.05 0.01 0.11 -0.04 1.46 1.60 1i02A3 LYS 12 HG3 0.06 -0.06 -0.06 -0.04 1.46 1.36 1i02A3 LYS 12 HD2 0.05 0.03 0.09 -0.04 1.69 1.82 1i02A3 LYS 12 HD3 0.04 -0.01 0.08 -0.04 1.68 1.74 1i02A3 LYS 12 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1i02A3 LYS 12 HE3 0.03 -0.01 0.06 -0.04 2.99 3.03 1i02A3 THR 13 H 0.09 0.05 0.18 -0.55 8.28 8.06 1i02A3 THR 13 HA 0.04 0.19 0.81 -0.75 4.39 4.67 1i02A3 THR 13 HB 0.04 0.03 -0.02 -0.04 4.32 4.33 1i02A3 THR 13 HG23 0.04 0.04 0.01 -0.04 1.22 1.26 1i02A3 CYS 14 H 0.02 0.55 0.31 -0.55 8.50 8.84 1i02A3 CYS 14 HA 0.04 0.06 0.84 -0.75 4.58 4.76 1i02A3 CYS 14 HB2 0.02 0.13 -0.11 -0.04 2.97 2.97 1i02A3 CYS 14 HB3 0.04 -0.12 -0.03 -0.04 2.97 2.81 1i02A3 PRO 15 HA 0.01 0.00 0.38 -0.51 4.44 4.32 1i02A3 PRO 15 HB2 0.01 0.15 -0.01 -0.04 2.28 2.38 1i02A3 PRO 15 HB3 0.01 -0.04 0.11 -0.04 2.02 2.07 1i02A3 PRO 15 HG2 0.01 0.04 0.02 -0.04 2.03 2.07 1i02A3 PRO 15 HG3 0.02 -0.00 0.06 -0.04 2.03 2.07 1i02A3 PRO 15 HD2 0.03 0.09 0.15 -0.04 3.68 3.91 1i02A3 PRO 15 HD3 0.03 0.14 0.18 -0.04 3.65 3.96 1i02A3 ALA 16 H 0.01 -0.00 0.14 -0.55 8.40 8.00 1i02A3 ALA 16 HA 0.00 0.14 0.41 -0.75 4.34 4.14 1i02A3 ALA 16 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 1i02A3 GLY 17 H 0.00 0.11 0.16 -0.55 8.43 8.16 1i02A3 GLY 17 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.80 1i02A3 GLY 17 HA3 -0.00 0.04 0.40 -0.51 4.01 3.94 1i02A3 LYS 18 H 0.00 0.11 -0.20 -0.55 8.42 7.78 1i02A3 LYS 18 HA 0.01 0.05 0.76 -0.75 4.32 4.38 1i02A3 LYS 18 HB2 0.02 -0.12 -0.18 -0.04 1.87 1.55 1i02A3 LYS 18 HB3 0.01 0.14 -0.44 -0.04 1.79 1.46 1i02A3 LYS 18 HG2 0.01 0.19 -0.26 -0.04 1.46 1.36 1i02A3 LYS 18 HG3 0.01 -0.15 -0.02 -0.04 1.46 1.26 1i02A3 LYS 18 HD2 0.01 0.08 -0.26 -0.04 1.69 1.47 1i02A3 LYS 18 HD3 0.01 -0.07 -0.92 -0.04 1.68 0.65 1i02A3 LYS 18 HE2 0.03 -0.09 -0.20 -0.04 2.99 2.69 1i02A3 LYS 18 HE3 0.03 0.01 -0.20 -0.04 2.99 2.79 1i02A3 ASN 19 H 0.01 0.04 0.21 -0.55 8.53 8.25 1i02A3 ASN 19 HA 0.00 0.16 0.63 -0.75 4.76 4.80 1i02A3 ASN 19 HB2 0.00 -0.01 0.05 -0.04 2.88 2.88 1i02A3 ASN 19 HB3 0.00 0.00 -0.37 -0.04 2.79 2.39 1i02A3 ASN 19 HD21 0.00 0.05 -0.04 -0.04 7.03 7.01 1i02A3 ASN 19 HD22 0.00 -0.08 -0.06 -0.04 7.74 7.56 1i02A3 LEU 20 H 0.02 0.08 0.30 -0.55 8.37 8.23 1i02A3 LEU 20 HA 0.02 0.25 1.32 -0.75 4.35 5.19 1i02A3 LEU 20 HB2 0.05 -0.02 -0.13 -0.04 1.64 1.50 1i02A3 LEU 20 HB3 0.04 -0.06 -0.12 -0.04 1.64 1.46 1i02A3 LEU 20 HG 0.01 -0.21 -0.15 -0.04 1.64 1.26 1i02A3 LEU 20 HD13 0.01 0.06 -0.63 -0.04 0.93 0.33 1i02A3 LEU 20 HD23 0.02 -0.01 -0.54 -0.04 0.89 0.32 1i02A3 CYS 21 H 0.05 0.24 0.36 -0.55 8.50 8.59 1i02A3 CYS 21 HA 0.09 0.06 0.94 -0.75 4.58 4.92 1i02A3 CYS 21 HB2 0.01 -0.09 0.04 -0.04 2.97 2.89 1i02A3 CYS 21 HB3 -0.01 0.08 0.15 -0.04 2.97 3.14 1i02A3 TYR 22 H 0.13 0.33 -0.15 -0.55 8.29 8.05 1i02A3 TYR 22 HA -0.03 0.56 1.15 -0.75 4.56 5.49 1i02A3 TYR 22 HB2 0.02 0.07 -0.06 -0.04 3.06 3.06 1i02A3 TYR 22 HB3 0.02 -0.10 -0.31 -0.04 2.98 2.54 1i02A3 TYR 22 HD2 -0.02 -0.06 -0.51 -0.04 7.15 6.52 1i02A3 TYR 22 HE2 -0.02 -0.06 0.00 -0.04 6.85 6.72 1i02A3 LYS 23 H -0.13 0.27 0.18 -0.55 8.42 8.19 1i02A3 LYS 23 HA -0.46 0.34 1.12 -0.75 4.32 4.58 1i02A3 LYS 23 HB2 -0.29 0.11 0.03 -0.04 1.87 1.67 1i02A3 LYS 23 HB3 -0.21 -0.09 -0.08 -0.04 1.79 1.37 1i02A3 LYS 23 HG2 -0.12 -0.04 0.07 -0.04 1.46 1.32 1i02A3 LYS 23 HG3 -0.43 -0.06 0.27 -0.04 1.46 1.20 1i02A3 LYS 23 HD2 0.11 0.02 0.01 -0.04 1.69 1.79 1i02A3 LYS 23 HD3 -0.01 0.10 -0.03 -0.04 1.68 1.69 1i02A3 LYS 23 HE2 0.01 0.11 -0.06 -0.04 2.99 3.00 1i02A3 LYS 23 HE3 -0.04 -0.25 -0.02 -0.04 2.99 2.65 1i02A3 MET 24 H -0.34 0.43 0.21 -0.55 8.47 8.22 1i02A3 MET 24 HA -0.55 0.23 0.89 -0.75 4.52 4.33 1i02A3 MET 24 HB2 -0.20 -0.01 0.02 -0.04 2.15 1.93 1i02A3 MET 24 HB3 -0.11 -0.03 0.20 -0.04 2.03 2.05 1i02A3 MET 24 HG2 -0.19 -0.07 -0.16 -0.04 2.63 2.17 1i02A3 MET 24 HG3 -0.45 0.08 -0.07 -0.04 2.56 2.08 1i02A3 MET 24 HE3 0.09 -0.00 -0.05 -0.04 2.10 2.10 1i02A3 PHE 25 H -0.15 0.54 0.37 -0.55 8.34 8.55 1i02A3 PHE 25 HA -0.06 0.02 0.84 -0.75 4.62 4.66 1i02A3 PHE 25 HB2 -0.03 0.08 -0.27 -0.04 3.15 2.89 1i02A3 PHE 25 HB3 -0.04 0.03 -0.12 -0.04 3.06 2.89 1i02A3 PHE 25 HD2 -0.04 -0.07 -0.09 -0.04 7.28 7.04 1i02A3 PHE 25 HE2 0.00 -0.03 -0.09 -0.04 7.38 7.23 1i02A3 PHE 25 HZ 0.01 -0.05 -0.05 -0.04 7.32 7.19 1i02A3 MET 26 H 0.13 0.26 0.08 -0.55 8.47 8.40 1i02A3 MET 26 HA 0.06 0.21 0.87 -0.75 4.52 4.90 1i02A3 MET 26 HB2 0.03 0.02 0.22 -0.04 2.15 2.37 1i02A3 MET 26 HB3 0.02 0.00 0.14 -0.04 2.03 2.14 1i02A3 MET 26 HG2 0.04 -0.06 -0.01 -0.04 2.63 2.55 1i02A3 MET 26 HG3 0.02 0.04 0.05 -0.04 2.56 2.63 1i02A3 MET 26 HE3 0.02 -0.02 0.03 -0.04 2.10 2.09 1i02A3 VAL 27 H 0.04 0.24 -0.15 -0.55 8.24 7.82 1i02A3 VAL 27 HA -0.17 0.05 0.14 -0.75 4.13 3.39 1i02A3 VAL 27 HB -0.01 0.04 -0.13 -0.04 2.12 1.97 1i02A3 VAL 27 HG13 -0.04 0.02 -0.07 -0.04 0.97 0.84 1i02A3 VAL 27 HG23 0.05 -0.06 -0.44 -0.04 0.95 0.45 1i02A3 ALA 28 H -0.03 -0.06 -0.91 -0.55 8.40 6.86 1i02A3 ALA 28 HA -0.04 0.05 0.41 -0.75 4.34 4.00 1i02A3 ALA 28 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.38 1i02A3 THR 29 H -0.07 0.87 -0.10 -0.55 8.28 8.42 1i02A3 THR 29 HA -0.07 0.17 0.78 -0.75 4.39 4.52 1i02A3 THR 29 HB -0.02 0.01 0.13 -0.04 4.32 4.40 1i02A3 THR 29 HG23 -0.02 -0.01 -0.25 -0.04 1.22 0.90 1i02A3 PRO 30 HA -1.60 0.01 0.18 -0.51 4.44 2.52 1i02A3 PRO 30 HB2 -0.50 0.04 -0.09 -0.04 2.28 1.69 1i02A3 PRO 30 HB3 -1.16 -0.03 -0.03 -0.04 2.02 0.77 1i02A3 PRO 30 HG2 -0.23 0.01 -0.05 -0.04 2.03 1.72 1i02A3 PRO 30 HG3 -0.31 0.11 0.01 -0.04 2.03 1.80 1i02A3 PRO 30 HD2 -0.15 0.10 -0.10 -0.04 3.68 3.49 1i02A3 PRO 30 HD3 -0.18 0.28 -0.74 -0.04 3.65 2.97 1i02A3 LYS 31 H -0.10 0.02 -0.81 -0.55 8.42 6.97 1i02A3 LYS 31 HA 0.02 0.15 0.61 -0.75 4.32 4.34 1i02A3 LYS 31 HB2 -0.03 -0.02 -0.02 -0.04 1.87 1.75 1i02A3 LYS 31 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 1i02A3 LYS 31 HG2 -0.02 0.03 -0.04 -0.04 1.46 1.39 1i02A3 LYS 31 HG3 -0.07 -0.06 -0.19 -0.04 1.46 1.10 1i02A3 LYS 31 HD2 -0.04 0.00 -0.04 -0.04 1.69 1.57 1i02A3 LYS 31 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 1i02A3 LYS 31 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1i02A3 LYS 31 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 1i02A3 VAL 32 H 0.06 0.26 -0.33 -0.55 8.24 7.68 1i02A3 VAL 32 HA 0.06 0.21 0.73 -0.75 4.13 4.38 1i02A3 VAL 32 HB 0.03 -0.07 0.13 -0.04 2.12 2.17 1i02A3 VAL 32 HG13 0.02 0.00 0.03 -0.04 0.97 0.98 1i02A3 VAL 32 HG23 0.01 0.01 -0.32 -0.04 0.95 0.61 1i02A3 PRO 33 HA 0.18 -0.11 0.41 -0.51 4.44 4.41 1i02A3 PRO 33 HB2 -0.18 0.04 -0.16 -0.04 2.28 1.94 1i02A3 PRO 33 HB3 -0.41 -0.09 -0.75 -0.04 2.02 0.73 1i02A3 PRO 33 HG2 -0.08 0.02 -0.11 -0.04 2.03 1.82 1i02A3 PRO 33 HG3 -0.01 0.08 -0.18 -0.04 2.03 1.88 1i02A3 PRO 33 HD2 0.07 0.19 -0.06 -0.04 3.68 3.84 1i02A3 PRO 33 HD3 0.30 0.14 -0.53 -0.04 3.65 3.52 1i02A3 VAL 34 H -0.01 0.31 0.43 -0.55 8.24 8.42 1i02A3 VAL 34 HA -0.00 0.15 0.64 -0.75 4.13 4.16 1i02A3 VAL 34 HB 0.00 -0.03 0.10 -0.04 2.12 2.16 1i02A3 VAL 34 HG13 0.02 -0.00 0.05 -0.04 0.97 1.00 1i02A3 VAL 34 HG23 -0.03 -0.00 0.04 -0.04 0.95 0.92 1i02A3 LYS 35 H -0.10 0.33 0.14 -0.55 8.42 8.24 1i02A3 LYS 35 HA -0.05 0.18 0.94 -0.75 4.32 4.64 1i02A3 LYS 35 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 1i02A3 LYS 35 HB3 0.01 -0.02 -0.05 -0.04 1.79 1.69 1i02A3 LYS 35 HG2 0.01 0.09 -0.20 -0.04 1.46 1.31 1i02A3 LYS 35 HG3 0.07 -0.03 -0.04 -0.04 1.46 1.41 1i02A3 LYS 35 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.71 1i02A3 LYS 35 HD3 -0.00 -0.06 0.14 -0.04 1.68 1.72 1i02A3 LYS 35 HE2 0.04 -0.03 0.01 -0.04 2.99 2.96 1i02A3 LYS 35 HE3 0.03 -0.01 0.05 -0.04 2.99 3.01 1i02A3 ARG 36 H -0.13 0.18 0.07 -0.55 8.46 8.03 1i02A3 ARG 36 HA -0.44 0.24 1.01 -0.75 4.34 4.39 1i02A3 ARG 36 HB2 -0.10 -0.07 -0.13 -0.04 1.90 1.55 1i02A3 ARG 36 HB3 -0.09 -0.09 0.08 -0.04 1.80 1.66 1i02A3 ARG 36 HG2 -0.13 0.07 -0.31 -0.04 1.67 1.27 1i02A3 ARG 36 HG3 -0.21 -0.02 -0.05 -0.04 1.67 1.36 1i02A3 ARG 36 HD2 -0.08 0.04 -0.22 -0.04 3.22 2.93 1i02A3 ARG 36 HD3 -0.06 0.19 -0.91 -0.04 3.22 2.40 1i02A3 GLY 37 H -1.26 0.45 0.15 -0.55 8.43 7.21 1i02A3 GLY 37 HA2 -0.03 0.24 0.93 -0.51 4.01 4.64 1i02A3 GLY 37 HA3 0.14 -0.06 0.41 -0.51 4.01 3.99 1i02A3 CYS 38 H 0.35 0.18 0.20 -0.55 8.50 8.68 1i02A3 CYS 38 HA 0.15 0.13 1.01 -0.75 4.58 5.12 1i02A3 CYS 38 HB2 0.10 -0.04 0.06 -0.04 2.97 3.05 1i02A3 CYS 38 HB3 0.07 0.12 -0.04 -0.04 2.97 3.07 1i02A3 ILE 39 H 0.12 0.41 -0.29 -0.55 8.25 7.95 1i02A3 ILE 39 HA -0.01 0.19 0.82 -0.75 4.18 4.43 1i02A3 ILE 39 HB 0.17 -0.08 -0.42 -0.04 1.89 1.53 1i02A3 ILE 39 HG12 -0.21 0.02 0.07 -0.04 1.49 1.32 1i02A3 ILE 39 HG13 -0.36 -0.03 -0.34 -0.04 1.21 0.43 1i02A3 ILE 39 HG23 0.02 -0.04 -0.46 -0.04 0.93 0.41 1i02A3 ILE 39 HD13 -0.04 0.05 -0.10 -0.04 0.88 0.75 1i02A3 ASP 40 H -0.02 0.12 0.17 -0.55 8.40 8.11 1i02A3 ASP 40 HA 0.01 0.02 0.88 -0.75 4.63 4.78 1i02A3 ASP 40 HB2 -0.01 0.01 0.02 -0.04 2.71 2.68 1i02A3 ASP 40 HB3 -0.00 0.24 0.21 -0.04 2.70 3.10 1i02A3 VAL 41 H -0.03 -0.01 0.15 -0.55 8.24 7.80 1i02A3 VAL 41 HA -0.01 0.17 0.68 -0.75 4.13 4.21 1i02A3 VAL 41 HB -0.04 -0.03 -0.03 -0.04 2.12 1.97 1i02A3 VAL 41 HG13 -0.03 -0.00 -0.06 -0.04 0.97 0.83 1i02A3 VAL 41 HG23 -0.02 0.10 -0.33 -0.04 0.95 0.66 1i02A3 CYS 42 H -0.02 0.16 0.04 -0.55 8.50 8.13 1i02A3 CYS 42 HA -0.02 0.11 0.60 -0.75 4.58 4.52 1i02A3 CYS 42 HB2 0.01 -0.05 0.03 -0.04 2.97 2.92 1i02A3 CYS 42 HB3 -0.00 0.02 0.15 -0.04 2.97 3.10 1i02A3 PRO 43 HA -0.17 0.05 0.27 -0.51 4.44 4.08 1i02A3 PRO 43 HB2 -0.81 0.05 -0.10 -0.04 2.28 1.38 1i02A3 PRO 43 HB3 -0.35 0.02 0.07 -0.04 2.02 1.72 1i02A3 PRO 43 HG2 -0.67 -0.02 -0.04 -0.04 2.03 1.26 1i02A3 PRO 43 HG3 -0.28 0.04 0.03 -0.04 2.03 1.78 1i02A3 PRO 43 HD2 -0.05 0.05 0.12 -0.04 3.68 3.76 1i02A3 PRO 43 HD3 -0.12 0.41 0.27 -0.04 3.65 4.17 1i02A3 LYS 44 H -0.20 0.09 0.12 -0.55 8.42 7.87 1i02A3 LYS 44 HA -0.06 0.13 0.76 -0.75 4.32 4.39 1i02A3 LYS 44 HB2 -0.06 0.01 0.16 -0.04 1.87 1.94 1i02A3 LYS 44 HB3 -0.03 0.03 0.10 -0.04 1.79 1.85 1i02A3 LYS 44 HG2 -0.08 0.00 -0.04 -0.04 1.46 1.30 1i02A3 LYS 44 HG3 -0.08 -0.04 0.11 -0.04 1.46 1.41 1i02A3 LYS 44 HD2 -0.03 0.03 0.02 -0.04 1.69 1.67 1i02A3 LYS 44 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 1i02A3 LYS 44 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1i02A3 LYS 44 HE3 -0.04 -0.03 0.04 -0.04 2.99 2.92 1i02A3 SER 45 H 0.02 0.14 0.17 -0.55 8.46 8.25 1i02A3 SER 45 HA 0.24 -0.05 0.34 -0.75 4.49 4.26 1i02A3 SER 45 HB2 0.09 0.05 0.10 -0.04 3.95 4.15 1i02A3 SER 45 HB3 0.18 0.07 0.37 -0.04 3.93 4.51 1i02A3 SER 46 H 0.14 0.59 0.32 -0.55 8.46 8.97 1i02A3 SER 46 HA 0.05 0.28 0.89 -0.75 4.49 4.95 1i02A3 SER 46 HB2 0.10 0.12 -0.03 -0.04 3.95 4.09 1i02A3 SER 46 HB3 0.08 -0.29 0.23 -0.04 3.93 3.91 1i02A3 LEU 47 H 0.04 0.15 0.20 -0.55 8.37 8.21 1i02A3 LEU 47 HA 0.03 0.20 0.61 -0.75 4.35 4.43 1i02A3 LEU 47 HB2 0.02 0.01 0.13 -0.04 1.64 1.76 1i02A3 LEU 47 HB3 0.02 -0.01 0.05 -0.04 1.64 1.66 1i02A3 LEU 47 HG 0.02 0.03 0.17 -0.04 1.64 1.81 1i02A3 LEU 47 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1i02A3 LEU 47 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 1i02A3 LEU 48 H 0.05 -0.08 -0.03 -0.55 8.37 7.77 1i02A3 LEU 48 HA 0.02 0.23 0.75 -0.75 4.35 4.60 1i02A3 LEU 48 HB2 0.02 -0.01 0.13 -0.04 1.64 1.74 1i02A3 LEU 48 HB3 0.02 0.11 -0.13 -0.04 1.64 1.59 1i02A3 LEU 48 HG 0.04 -0.17 0.05 -0.04 1.64 1.52 1i02A3 LEU 48 HD13 0.04 0.02 -0.23 -0.04 0.93 0.72 1i02A3 LEU 48 HD23 0.02 0.02 -0.04 -0.04 0.89 0.86 1i02A3 VAL 49 H 0.08 0.01 0.03 -0.55 8.24 7.81 1i02A3 VAL 49 HA 0.08 0.20 1.06 -0.75 4.13 4.72 1i02A3 VAL 49 HB 0.07 0.05 -0.12 -0.04 2.12 2.08 1i02A3 VAL 49 HG13 0.17 -0.06 0.05 -0.04 0.97 1.09 1i02A3 VAL 49 HG23 0.04 0.03 -0.05 -0.04 0.95 0.93 1i02A3 LYS 50 H 0.18 0.63 0.30 -0.55 8.42 8.98 1i02A3 LYS 50 HA 0.29 0.07 0.90 -0.75 4.32 4.83 1i02A3 LYS 50 HB2 0.15 -0.06 -0.31 -0.04 1.87 1.62 1i02A3 LYS 50 HB3 0.51 0.03 -0.01 -0.04 1.79 2.27 1i02A3 LYS 50 HG2 0.33 0.05 -0.15 -0.04 1.46 1.65 1i02A3 LYS 50 HG3 0.20 -0.02 0.10 -0.04 1.46 1.70 1i02A3 LYS 50 HD2 0.04 -0.05 -0.09 -0.04 1.69 1.56 1i02A3 LYS 50 HD3 0.07 0.03 -0.06 -0.04 1.68 1.69 1i02A3 LYS 50 HE2 0.10 -0.02 0.03 -0.04 2.99 3.05 1i02A3 LYS 50 HE3 0.05 0.02 -0.03 -0.04 2.99 2.98 1i02A3 TYR 51 H 0.47 0.17 0.09 -0.55 8.29 8.46 1i02A3 TYR 51 HA -0.04 0.11 0.78 -0.75 4.56 4.65 1i02A3 TYR 51 HB2 0.03 0.05 -0.01 -0.04 3.06 3.09 1i02A3 TYR 51 HB3 0.03 0.05 -0.13 -0.04 2.98 2.89 1i02A3 TYR 51 HD2 0.00 -0.05 -0.17 -0.04 7.15 6.89 1i02A3 TYR 51 HE2 -0.01 -0.00 -0.15 -0.04 6.85 6.65 1i02A3 VAL 52 H -0.10 0.27 0.09 -0.55 8.24 7.95 1i02A3 VAL 52 HA 0.11 0.15 0.77 -0.75 4.13 4.41 1i02A3 VAL 52 HB -0.10 -0.22 0.24 -0.04 2.12 2.01 1i02A3 VAL 52 HG13 0.07 0.00 -0.02 -0.04 0.97 0.97 1i02A3 VAL 52 HG23 0.11 0.03 -0.03 -0.04 0.95 1.03 1i02A3 CYS 53 H 0.07 0.22 0.12 -0.55 8.50 8.36 1i02A3 CYS 53 HA 0.09 0.34 0.80 -0.75 4.58 5.05 1i02A3 CYS 53 HB2 0.05 -0.01 0.01 -0.04 2.97 2.98 1i02A3 CYS 53 HB3 0.06 -0.03 -0.23 -0.04 2.97 2.72 1i02A3 CYS 54 H 0.04 0.31 0.25 -0.55 8.50 8.56 1i02A3 CYS 54 HA 0.03 0.19 0.91 -0.75 4.58 4.95 1i02A3 CYS 54 HB2 0.01 0.02 -0.04 -0.04 2.97 2.92 1i02A3 CYS 54 HB3 0.02 0.06 -0.05 -0.04 2.97 2.96 1i02A3 ASN 55 H 0.01 0.16 0.06 -0.55 8.53 8.22 1i02A3 ASN 55 HA 0.01 0.15 0.45 -0.75 4.76 4.62 1i02A3 ASN 55 HB2 0.01 0.02 0.06 -0.04 2.88 2.93 1i02A3 ASN 55 HB3 0.01 -0.04 0.05 -0.04 2.79 2.77 1i02A3 ASN 55 HD21 0.00 0.02 0.12 -0.04 7.03 7.14 1i02A3 ASN 55 HD22 0.00 -0.02 0.09 -0.04 7.74 7.77 1i02A3 THR 56 H 0.01 0.33 -0.01 -0.55 8.28 8.06 1i02A3 THR 56 HA -0.01 0.12 0.73 -0.75 4.39 4.49 1i02A3 THR 56 HB -0.01 0.05 -0.39 -0.04 4.32 3.93 1i02A3 THR 56 HG23 -0.00 -0.00 -0.02 -0.04 1.22 1.15 1i02A3 ASP 57 H -0.02 0.13 0.07 -0.55 8.40 8.03 1i02A3 ASP 57 HA -0.05 0.28 0.65 -0.75 4.63 4.76 1i02A3 ASP 57 HB2 -0.04 -0.00 0.14 -0.04 2.71 2.77 1i02A3 ASP 57 HB3 -0.05 -0.00 0.19 -0.04 2.70 2.79 1i02A3 ARG 58 H -0.05 0.43 0.29 -0.55 8.46 8.59 1i02A3 ARG 58 HA -0.03 -0.28 0.32 -0.75 4.34 3.59 1i02A3 ARG 58 HB2 -0.11 -0.07 -0.49 -0.04 1.90 1.19 1i02A3 ARG 58 HB3 -0.03 0.19 0.46 -0.04 1.80 2.37 1i02A3 ARG 58 HG2 0.01 0.03 0.01 -0.04 1.67 1.68 1i02A3 ARG 58 HG3 0.02 -0.08 -0.04 -0.04 1.67 1.53 1i02A3 ARG 58 HD2 -0.13 -0.06 -0.23 -0.04 3.22 2.77 1i02A3 ARG 58 HD3 0.01 0.02 -0.11 -0.04 3.22 3.09 1i02A3 CYS 59 H -0.01 0.03 0.09 -0.55 8.50 8.06 1i02A3 CYS 59 HA -0.00 0.26 0.74 -0.75 4.58 4.82 1i02A3 CYS 59 HB2 0.00 -0.02 -0.00 -0.04 2.97 2.91 1i02A3 CYS 59 HB3 -0.00 0.01 -0.43 -0.04 2.97 2.50 1i02A3 ASN 60 H -0.02 -0.18 -0.01 -0.55 8.53 7.77 1i02A3 ASN 60 HA -0.03 0.26 0.58 -0.75 4.76 4.83 1i02A3 ASN 60 HB2 -0.11 -0.01 -0.48 -0.04 2.88 2.24 1i02A3 ASN 60 HB3 -0.03 -0.08 -0.38 -0.04 2.79 2.27 1i02A3 ASN 60 HD21 -0.31 0.11 -0.29 -0.04 7.03 6.51 1i02A3 ASN 60 HD22 -0.16 0.24 -0.20 -0.04 7.74 7.58