============================================================================= 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 49.570 47.348 -29.212 -99.200 -91.000 TYR 11 0.840 57.202 48.791 -25.462 -99.200 -91.000 TYR 22 0.840 60.972 40.880 -37.966 -99.200 -91.000 PHE 25 1.000 58.033 45.092 -45.950 -99.200 -91.000 TYR 51 0.840 62.306 38.502 -44.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i02A4 LEU 1 HA 0.02 -0.04 0.15 -0.75 4.35 3.73 1i02A4 LEU 1 HB2 0.01 -0.13 0.11 -0.04 1.64 1.59 1i02A4 LEU 1 HB3 0.02 0.00 0.06 -0.04 1.64 1.67 1i02A4 LEU 1 HG 0.04 -0.07 -0.24 -0.04 1.64 1.32 1i02A4 LEU 1 HD13 0.03 -0.05 -0.07 -0.04 0.93 0.80 1i02A4 LEU 1 HD23 0.02 0.02 0.07 -0.04 0.89 0.97 1i02A4 LYS 2 H 0.02 0.10 0.09 -0.55 8.42 8.07 1i02A4 LYS 2 HA 0.12 0.15 0.98 -0.75 4.32 4.82 1i02A4 LYS 2 HB2 0.02 -0.10 -0.14 -0.04 1.87 1.61 1i02A4 LYS 2 HB3 0.16 -0.02 -0.12 -0.04 1.79 1.77 1i02A4 LYS 2 HG2 0.47 -0.03 -0.36 -0.04 1.46 1.49 1i02A4 LYS 2 HG3 0.17 0.12 0.11 -0.04 1.46 1.81 1i02A4 LYS 2 HD2 0.15 -0.06 -0.17 -0.04 1.69 1.58 1i02A4 LYS 2 HD3 0.37 -0.04 -0.14 -0.04 1.68 1.83 1i02A4 LYS 2 HE2 0.10 -0.07 -0.08 -0.04 2.99 2.91 1i02A4 LYS 2 HE3 0.10 0.13 -0.05 -0.04 2.99 3.13 1i02A4 CYS 3 H 0.11 0.32 0.12 -0.55 8.50 8.50 1i02A4 CYS 3 HA 0.05 -0.23 0.80 -0.75 4.58 4.45 1i02A4 CYS 3 HB2 0.09 0.01 -0.08 -0.04 2.97 2.95 1i02A4 CYS 3 HB3 0.06 0.03 0.00 -0.04 2.97 3.02 1i02A4 ASN 4 H 0.04 -0.17 0.07 -0.55 8.53 7.91 1i02A4 ASN 4 HA 0.13 0.06 0.28 -0.75 4.76 4.48 1i02A4 ASN 4 HB2 -0.00 0.37 -0.25 -0.04 2.88 2.96 1i02A4 ASN 4 HB3 0.00 0.10 -0.04 -0.04 2.79 2.80 1i02A4 ASN 4 HD21 -0.02 0.07 -0.20 -0.04 7.03 6.84 1i02A4 ASN 4 HD22 -0.02 0.19 -0.41 -0.04 7.74 7.47 1i02A4 LYS 5 H 0.02 0.49 0.38 -0.55 8.42 8.76 1i02A4 LYS 5 HA 0.02 0.22 0.90 -0.75 4.32 4.71 1i02A4 LYS 5 HB2 0.08 -0.03 -0.09 -0.04 1.87 1.79 1i02A4 LYS 5 HB3 0.08 -0.07 -0.82 -0.04 1.79 0.94 1i02A4 LYS 5 HG2 0.03 -0.18 -0.12 -0.04 1.46 1.16 1i02A4 LYS 5 HG3 -0.30 0.22 -0.14 -0.04 1.46 1.20 1i02A4 LYS 5 HD2 0.15 -0.01 -0.02 -0.04 1.69 1.77 1i02A4 LYS 5 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1i02A4 LYS 5 HE2 0.11 0.05 0.02 -0.04 2.99 3.13 1i02A4 LYS 5 HE3 0.36 0.02 -0.05 -0.04 2.99 3.28 1i02A4 LEU 6 H -0.02 0.12 0.16 -0.55 8.37 8.09 1i02A4 LEU 6 HA -0.06 0.04 0.20 -0.75 4.35 3.78 1i02A4 LEU 6 HB2 0.00 -0.08 0.23 -0.04 1.64 1.75 1i02A4 LEU 6 HB3 -0.02 0.02 0.01 -0.04 1.64 1.61 1i02A4 LEU 6 HG -0.02 -0.39 0.18 -0.04 1.64 1.37 1i02A4 LEU 6 HD13 0.02 -0.05 0.16 -0.04 0.93 1.01 1i02A4 LEU 6 HD23 -0.02 -0.02 -0.21 -0.04 0.89 0.59 1i02A4 VAL 7 H -0.22 -0.08 -0.32 -0.55 8.24 7.07 1i02A4 VAL 7 HA -0.17 0.19 0.69 -0.75 4.13 4.08 1i02A4 VAL 7 HB -1.20 -0.14 0.05 -0.04 2.12 0.79 1i02A4 VAL 7 HG13 -0.18 0.02 -0.11 -0.04 0.97 0.65 1i02A4 VAL 7 HG23 -0.00 -0.01 -0.04 -0.04 0.95 0.86 1i02A4 PRO 8 HA -0.12 0.12 0.34 -0.51 4.44 4.28 1i02A4 PRO 8 HB2 -0.07 -0.01 0.25 -0.04 2.28 2.41 1i02A4 PRO 8 HB3 -0.07 0.03 0.13 -0.04 2.02 2.07 1i02A4 PRO 8 HG2 -0.07 -0.01 0.09 -0.04 2.03 2.00 1i02A4 PRO 8 HG3 -0.07 0.07 0.10 -0.04 2.03 2.09 1i02A4 PRO 8 HD2 -0.13 0.03 0.14 -0.04 3.68 3.68 1i02A4 PRO 8 HD3 -0.11 0.30 0.29 -0.04 3.65 4.08 1i02A4 LEU 9 H -0.43 0.91 0.13 -0.55 8.37 8.44 1i02A4 LEU 9 HA -0.01 0.13 0.72 -0.75 4.35 4.44 1i02A4 LEU 9 HB2 -0.96 -0.08 -0.16 -0.04 1.64 0.39 1i02A4 LEU 9 HB3 0.36 -0.03 -0.08 -0.04 1.64 1.85 1i02A4 LEU 9 HG -0.07 0.31 -0.45 -0.04 1.64 1.39 1i02A4 LEU 9 HD13 0.10 -0.03 -0.12 -0.04 0.93 0.84 1i02A4 LEU 9 HD23 0.11 -0.01 0.03 -0.04 0.89 0.98 1i02A4 PHE 10 H -1.10 0.16 0.20 -0.55 8.34 7.05 1i02A4 PHE 10 HA 0.07 0.22 0.92 -0.75 4.62 5.08 1i02A4 PHE 10 HB2 -0.11 0.06 0.03 -0.04 3.15 3.09 1i02A4 PHE 10 HB3 -0.11 0.03 0.09 -0.04 3.06 3.03 1i02A4 PHE 10 HD2 -0.02 0.05 -0.24 -0.04 7.28 7.03 1i02A4 PHE 10 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.31 1i02A4 PHE 10 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 1i02A4 TYR 11 H -0.52 0.20 0.18 -0.55 8.29 7.59 1i02A4 TYR 11 HA 0.03 0.09 0.53 -0.75 4.56 4.46 1i02A4 TYR 11 HB2 0.03 0.27 -0.30 -0.04 3.06 3.02 1i02A4 TYR 11 HB3 0.02 -0.05 -0.29 -0.04 2.98 2.62 1i02A4 TYR 11 HD2 0.05 0.07 -0.29 -0.04 7.15 6.93 1i02A4 TYR 11 HE2 0.04 0.02 -0.08 -0.04 6.85 6.79 1i02A4 LYS 12 H 0.18 0.91 0.16 -0.55 8.42 9.12 1i02A4 LYS 12 HA 0.00 0.15 0.94 -0.75 4.32 4.66 1i02A4 LYS 12 HB2 0.07 0.04 -0.02 -0.04 1.87 1.92 1i02A4 LYS 12 HB3 0.08 -0.05 0.01 -0.04 1.79 1.79 1i02A4 LYS 12 HG2 0.03 -0.11 0.24 -0.04 1.46 1.58 1i02A4 LYS 12 HG3 0.04 -0.01 0.08 -0.04 1.46 1.53 1i02A4 LYS 12 HD2 0.07 -0.01 0.13 -0.04 1.69 1.84 1i02A4 LYS 12 HD3 0.07 0.06 0.10 -0.04 1.68 1.87 1i02A4 LYS 12 HE2 0.04 0.06 0.12 -0.04 2.99 3.17 1i02A4 LYS 12 HE3 0.03 -0.02 0.11 -0.04 2.99 3.07 1i02A4 THR 13 H 0.05 0.11 0.21 -0.55 8.28 8.11 1i02A4 THR 13 HA 0.11 0.26 1.04 -0.75 4.39 5.05 1i02A4 THR 13 HB 0.04 -0.08 0.12 -0.04 4.32 4.37 1i02A4 THR 13 HG23 0.05 0.08 -0.05 -0.04 1.22 1.26 1i02A4 CYS 14 H 0.06 0.48 0.13 -0.55 8.50 8.62 1i02A4 CYS 14 HA 0.05 0.06 0.82 -0.75 4.58 4.76 1i02A4 CYS 14 HB2 0.04 0.16 0.20 -0.04 2.97 3.32 1i02A4 CYS 14 HB3 0.05 -0.06 -0.10 -0.04 2.97 2.81 1i02A4 PRO 15 HA 0.02 0.03 0.32 -0.51 4.44 4.30 1i02A4 PRO 15 HB2 0.01 0.09 0.02 -0.04 2.28 2.36 1i02A4 PRO 15 HB3 0.01 -0.02 0.14 -0.04 2.02 2.12 1i02A4 PRO 15 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 1i02A4 PRO 15 HG3 0.02 0.02 0.11 -0.04 2.03 2.13 1i02A4 PRO 15 HD2 0.03 0.05 0.25 -0.04 3.68 3.97 1i02A4 PRO 15 HD3 0.03 0.39 0.29 -0.04 3.65 4.32 1i02A4 ALA 16 H 0.01 0.05 0.16 -0.55 8.40 8.07 1i02A4 ALA 16 HA 0.01 0.06 0.41 -0.75 4.34 4.07 1i02A4 ALA 16 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 1i02A4 GLY 17 H 0.01 0.15 0.13 -0.55 8.43 8.17 1i02A4 GLY 17 HA2 0.01 -0.02 0.34 -0.51 4.01 3.82 1i02A4 GLY 17 HA3 0.01 0.11 0.56 -0.51 4.01 4.17 1i02A4 LYS 18 H 0.01 0.54 -0.62 -0.55 8.42 7.80 1i02A4 LYS 18 HA 0.02 0.05 0.73 -0.75 4.32 4.36 1i02A4 LYS 18 HB2 0.01 0.03 -0.26 -0.04 1.87 1.61 1i02A4 LYS 18 HB3 0.03 -0.02 -0.11 -0.04 1.79 1.65 1i02A4 LYS 18 HG2 0.04 0.01 -0.74 -0.04 1.46 0.72 1i02A4 LYS 18 HG3 0.01 -0.13 -0.82 -0.04 1.46 0.48 1i02A4 LYS 18 HD2 0.02 0.01 -0.11 -0.04 1.69 1.58 1i02A4 LYS 18 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 1i02A4 LYS 18 HE2 -0.01 -0.05 -0.15 -0.04 2.99 2.74 1i02A4 LYS 18 HE3 0.01 0.04 -0.11 -0.04 2.99 2.89 1i02A4 ASN 19 H 0.03 0.15 0.18 -0.55 8.53 8.34 1i02A4 ASN 19 HA 0.03 0.23 0.82 -0.75 4.76 5.08 1i02A4 ASN 19 HB2 0.02 0.02 -0.13 -0.04 2.88 2.75 1i02A4 ASN 19 HB3 0.02 -0.02 -0.02 -0.04 2.79 2.72 1i02A4 ASN 19 HD21 0.02 0.05 -0.02 -0.04 7.03 7.04 1i02A4 ASN 19 HD22 0.01 -0.06 -0.14 -0.04 7.74 7.51 1i02A4 LEU 20 H 0.04 0.20 0.24 -0.55 8.37 8.31 1i02A4 LEU 20 HA 0.05 0.28 1.05 -0.75 4.35 4.97 1i02A4 LEU 20 HB2 0.04 0.16 0.11 -0.04 1.64 1.91 1i02A4 LEU 20 HB3 0.08 -0.22 -0.15 -0.04 1.64 1.30 1i02A4 LEU 20 HG 0.04 0.16 -0.67 -0.04 1.64 1.13 1i02A4 LEU 20 HD13 0.03 -0.02 -0.20 -0.04 0.93 0.70 1i02A4 LEU 20 HD23 0.06 -0.04 -0.45 -0.04 0.89 0.42 1i02A4 CYS 21 H 0.07 0.35 0.36 -0.55 8.50 8.74 1i02A4 CYS 21 HA 0.12 0.30 1.19 -0.75 4.58 5.44 1i02A4 CYS 21 HB2 0.05 -0.09 0.24 -0.04 2.97 3.13 1i02A4 CYS 21 HB3 0.04 0.06 0.13 -0.04 2.97 3.17 1i02A4 TYR 22 H 0.36 0.33 0.10 -0.55 8.29 8.53 1i02A4 TYR 22 HA 0.07 0.36 0.97 -0.75 4.56 5.21 1i02A4 TYR 22 HB2 0.09 0.05 -0.17 -0.04 3.06 2.99 1i02A4 TYR 22 HB3 0.05 -0.13 -0.17 -0.04 2.98 2.69 1i02A4 TYR 22 HD2 0.04 0.02 -0.46 -0.04 7.15 6.72 1i02A4 TYR 22 HE2 -0.09 -0.02 -0.17 -0.04 6.85 6.53 1i02A4 LYS 23 H 0.13 0.47 0.20 -0.55 8.42 8.66 1i02A4 LYS 23 HA -0.33 0.36 0.97 -0.75 4.32 4.57 1i02A4 LYS 23 HB2 -0.01 0.04 -0.18 -0.04 1.87 1.67 1i02A4 LYS 23 HB3 0.17 -0.06 0.18 -0.04 1.79 2.04 1i02A4 LYS 23 HG2 0.33 -0.07 -0.09 -0.04 1.46 1.59 1i02A4 LYS 23 HG3 0.05 0.11 0.01 -0.04 1.46 1.58 1i02A4 LYS 23 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.57 1i02A4 LYS 23 HD3 -0.03 0.04 -0.08 -0.04 1.68 1.56 1i02A4 LYS 23 HE2 -0.03 0.09 -0.11 -0.04 2.99 2.89 1i02A4 LYS 23 HE3 -0.04 0.05 -0.10 -0.04 2.99 2.86 1i02A4 MET 24 H -0.15 0.32 0.23 -0.55 8.47 8.33 1i02A4 MET 24 HA -0.18 0.31 0.96 -0.75 4.52 4.86 1i02A4 MET 24 HB2 0.08 -0.01 -0.07 -0.04 2.15 2.11 1i02A4 MET 24 HB3 0.04 -0.04 0.10 -0.04 2.03 2.09 1i02A4 MET 24 HG2 -0.02 0.08 -0.31 -0.04 2.63 2.34 1i02A4 MET 24 HG3 0.03 -0.04 -0.15 -0.04 2.56 2.36 1i02A4 MET 24 HE3 0.01 -0.01 -0.09 -0.04 2.10 1.98 1i02A4 PHE 25 H -0.68 0.42 0.31 -0.55 8.34 7.83 1i02A4 PHE 25 HA 0.04 0.10 0.69 -0.75 4.62 4.70 1i02A4 PHE 25 HB2 0.03 0.11 -0.09 -0.04 3.15 3.16 1i02A4 PHE 25 HB3 0.02 0.02 0.02 -0.04 3.06 3.08 1i02A4 PHE 25 HD2 0.02 -0.08 -0.56 -0.04 7.28 6.62 1i02A4 PHE 25 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 1i02A4 PHE 25 HZ 0.03 -0.10 -0.03 -0.04 7.32 7.18 1i02A4 MET 26 H 0.23 0.30 0.08 -0.55 8.47 8.53 1i02A4 MET 26 HA 0.08 0.42 0.84 -0.75 4.52 5.10 1i02A4 MET 26 HB2 0.10 0.04 0.23 -0.04 2.15 2.47 1i02A4 MET 26 HB3 0.07 -0.04 0.13 -0.04 2.03 2.15 1i02A4 MET 26 HG2 0.05 0.02 0.07 -0.04 2.63 2.73 1i02A4 MET 26 HG3 0.07 -0.06 -0.08 -0.04 2.56 2.45 1i02A4 MET 26 HE3 0.06 -0.00 0.00 -0.04 2.10 2.11 1i02A4 VAL 27 H 0.06 0.18 -0.34 -0.55 8.24 7.59 1i02A4 VAL 27 HA 0.16 0.03 0.10 -0.75 4.13 3.67 1i02A4 VAL 27 HB 0.04 -0.10 -0.02 -0.04 2.12 1.99 1i02A4 VAL 27 HG13 0.04 0.02 -0.14 -0.04 0.97 0.85 1i02A4 VAL 27 HG23 -0.00 -0.03 -0.22 -0.04 0.95 0.66 1i02A4 ALA 28 H 0.07 -0.05 -0.62 -0.55 8.40 7.25 1i02A4 ALA 28 HA 0.04 -0.02 0.33 -0.75 4.34 3.94 1i02A4 ALA 28 HB3 0.04 -0.02 0.04 -0.04 1.41 1.43 1i02A4 THR 29 H 0.09 0.68 -0.19 -0.55 8.28 8.31 1i02A4 THR 29 HA 0.02 0.16 0.91 -0.75 4.39 4.72 1i02A4 THR 29 HB 0.04 0.01 0.17 -0.04 4.32 4.49 1i02A4 THR 29 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.08 1i02A4 PRO 30 HA 0.08 0.03 0.23 -0.51 4.44 4.27 1i02A4 PRO 30 HB2 -0.03 0.01 -0.08 -0.04 2.28 2.14 1i02A4 PRO 30 HB3 0.19 -0.01 0.01 -0.04 2.02 2.17 1i02A4 PRO 30 HG2 0.02 -0.02 0.05 -0.04 2.03 2.03 1i02A4 PRO 30 HG3 0.07 0.11 0.03 -0.04 2.03 2.20 1i02A4 PRO 30 HD2 0.00 0.01 0.17 -0.04 3.68 3.83 1i02A4 PRO 30 HD3 0.05 0.55 -0.45 -0.04 3.65 3.77 1i02A4 LYS 31 H -0.11 0.15 -0.16 -0.55 8.42 7.75 1i02A4 LYS 31 HA -0.23 0.10 0.42 -0.75 4.32 3.86 1i02A4 LYS 31 HB2 -0.08 0.01 0.02 -0.04 1.87 1.78 1i02A4 LYS 31 HB3 -0.09 0.02 0.14 -0.04 1.79 1.82 1i02A4 LYS 31 HG2 -0.08 0.02 -0.06 -0.04 1.46 1.31 1i02A4 LYS 31 HG3 -0.06 -0.04 0.02 -0.04 1.46 1.34 1i02A4 LYS 31 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 1i02A4 LYS 31 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 1i02A4 LYS 31 HE2 -0.06 0.03 0.02 -0.04 2.99 2.94 1i02A4 LYS 31 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.90 1i02A4 VAL 32 H -0.31 0.20 -1.20 -0.55 8.24 6.37 1i02A4 VAL 32 HA -0.12 0.16 0.71 -0.75 4.13 4.12 1i02A4 VAL 32 HB -0.04 -0.00 0.09 -0.04 2.12 2.12 1i02A4 VAL 32 HG13 -0.03 0.01 0.03 -0.04 0.97 0.94 1i02A4 VAL 32 HG23 -0.06 -0.03 -0.41 -0.04 0.95 0.42 1i02A4 PRO 33 HA 0.19 -0.02 0.22 -0.51 4.44 4.31 1i02A4 PRO 33 HB2 0.03 0.05 -0.16 -0.04 2.28 2.15 1i02A4 PRO 33 HB3 0.19 -0.01 -0.09 -0.04 2.02 2.07 1i02A4 PRO 33 HG2 -0.11 0.05 -0.06 -0.04 2.03 1.87 1i02A4 PRO 33 HG3 -0.27 0.03 -0.03 -0.04 2.03 1.72 1i02A4 PRO 33 HD2 -0.16 0.15 -0.08 -0.04 3.68 3.55 1i02A4 PRO 33 HD3 -0.41 0.14 -0.30 -0.04 3.65 3.04 1i02A4 VAL 34 H 0.20 0.53 0.37 -0.55 8.24 8.79 1i02A4 VAL 34 HA 0.03 0.22 0.97 -0.75 4.13 4.61 1i02A4 VAL 34 HB 0.04 -0.06 0.04 -0.04 2.12 2.10 1i02A4 VAL 34 HG13 0.06 0.01 -0.00 -0.04 0.97 1.00 1i02A4 VAL 34 HG23 0.11 -0.07 0.25 -0.04 0.95 1.21 1i02A4 LYS 35 H 0.04 0.27 0.34 -0.55 8.42 8.51 1i02A4 LYS 35 HA -0.02 0.21 1.03 -0.75 4.32 4.78 1i02A4 LYS 35 HB2 0.01 -0.03 0.01 -0.04 1.87 1.83 1i02A4 LYS 35 HB3 -0.03 -0.03 -0.06 -0.04 1.79 1.62 1i02A4 LYS 35 HG2 0.01 -0.03 0.12 -0.04 1.46 1.53 1i02A4 LYS 35 HG3 0.02 0.06 -0.03 -0.04 1.46 1.46 1i02A4 LYS 35 HD2 0.07 -0.04 -0.05 -0.04 1.69 1.63 1i02A4 LYS 35 HD3 0.06 0.02 -0.03 -0.04 1.68 1.69 1i02A4 LYS 35 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 1i02A4 LYS 35 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 1i02A4 ARG 36 H -0.07 0.13 0.18 -0.55 8.46 8.15 1i02A4 ARG 36 HA -0.32 0.32 1.02 -0.75 4.34 4.60 1i02A4 ARG 36 HB2 -0.05 -0.36 0.06 -0.04 1.90 1.51 1i02A4 ARG 36 HB3 -0.06 0.22 -0.23 -0.04 1.80 1.69 1i02A4 ARG 36 HG2 -0.09 0.06 -0.21 -0.04 1.67 1.39 1i02A4 ARG 36 HG3 -0.06 -0.12 -0.47 -0.04 1.67 0.98 1i02A4 ARG 36 HD2 -0.06 0.09 -1.03 -0.04 3.22 2.18 1i02A4 ARG 36 HD3 -0.05 0.38 -0.38 -0.04 3.22 3.13 1i02A4 GLY 37 H -0.47 0.58 0.23 -0.55 8.43 8.23 1i02A4 GLY 37 HA2 0.10 0.18 0.70 -0.51 4.01 4.47 1i02A4 GLY 37 HA3 0.36 -0.02 0.29 -0.51 4.01 4.13 1i02A4 CYS 38 H 0.17 0.19 0.15 -0.55 8.50 8.46 1i02A4 CYS 38 HA 0.14 0.28 1.01 -0.75 4.58 5.25 1i02A4 CYS 38 HB2 0.08 0.01 0.15 -0.04 2.97 3.17 1i02A4 CYS 38 HB3 0.07 0.08 -0.05 -0.04 2.97 3.03 1i02A4 ILE 39 H 0.12 0.36 -0.19 -0.55 8.25 8.00 1i02A4 ILE 39 HA -0.04 0.24 0.86 -0.75 4.18 4.48 1i02A4 ILE 39 HB 0.14 -0.06 -0.23 -0.04 1.89 1.71 1i02A4 ILE 39 HG12 -0.31 0.07 -0.09 -0.04 1.49 1.12 1i02A4 ILE 39 HG13 -0.40 -0.04 -0.38 -0.04 1.21 0.35 1i02A4 ILE 39 HG23 0.02 -0.03 -0.47 -0.04 0.93 0.41 1i02A4 ILE 39 HD13 -0.15 0.02 -0.16 -0.04 0.88 0.54 1i02A4 ASP 40 H -0.02 0.11 0.10 -0.55 8.40 8.05 1i02A4 ASP 40 HA 0.02 0.09 0.98 -0.75 4.63 4.96 1i02A4 ASP 40 HB2 0.00 0.43 0.11 -0.04 2.71 3.21 1i02A4 ASP 40 HB3 -0.00 -0.04 -0.16 -0.04 2.70 2.45 1i02A4 VAL 41 H -0.01 -0.06 -0.04 -0.55 8.24 7.58 1i02A4 VAL 41 HA 0.01 0.15 0.63 -0.75 4.13 4.16 1i02A4 VAL 41 HB -0.01 -0.08 -0.09 -0.04 2.12 1.91 1i02A4 VAL 41 HG13 0.00 0.02 -0.13 -0.04 0.97 0.82 1i02A4 VAL 41 HG23 0.00 0.07 0.01 -0.04 0.95 0.99 1i02A4 CYS 42 H 0.03 0.13 -0.08 -0.55 8.50 8.03 1i02A4 CYS 42 HA 0.07 0.01 0.34 -0.75 4.58 4.24 1i02A4 CYS 42 HB2 0.05 -0.08 0.04 -0.04 2.97 2.93 1i02A4 CYS 42 HB3 0.02 0.01 0.13 -0.04 2.97 3.09 1i02A4 PRO 43 HA 0.01 0.04 0.41 -0.51 4.44 4.39 1i02A4 PRO 43 HB2 0.24 0.12 0.00 -0.04 2.28 2.61 1i02A4 PRO 43 HB3 0.10 -0.01 0.13 -0.04 2.02 2.20 1i02A4 PRO 43 HG2 0.43 -0.02 0.03 -0.04 2.03 2.43 1i02A4 PRO 43 HG3 0.07 0.04 0.10 -0.04 2.03 2.19 1i02A4 PRO 43 HD2 0.27 0.05 0.14 -0.04 3.68 4.11 1i02A4 PRO 43 HD3 0.05 0.22 0.30 -0.04 3.65 4.18 1i02A4 LYS 44 H -0.06 0.05 0.17 -0.55 8.42 8.03 1i02A4 LYS 44 HA -0.16 0.14 0.69 -0.75 4.32 4.23 1i02A4 LYS 44 HB2 -0.08 -0.01 0.16 -0.04 1.87 1.89 1i02A4 LYS 44 HB3 -0.06 -0.00 0.10 -0.04 1.79 1.79 1i02A4 LYS 44 HG2 -0.05 -0.11 0.15 -0.04 1.46 1.40 1i02A4 LYS 44 HG3 -0.06 0.19 -0.05 -0.04 1.46 1.50 1i02A4 LYS 44 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.65 1i02A4 LYS 44 HD3 -0.03 0.00 0.04 -0.04 1.68 1.65 1i02A4 LYS 44 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 1i02A4 LYS 44 HE3 -0.02 -0.05 0.09 -0.04 2.99 2.96 1i02A4 SER 45 H -0.18 0.06 0.18 -0.55 8.46 7.96 1i02A4 SER 45 HA -0.42 0.10 0.58 -0.75 4.49 4.00 1i02A4 SER 45 HB2 -0.12 -0.03 0.14 -0.04 3.95 3.90 1i02A4 SER 45 HB3 -0.12 0.07 0.16 -0.04 3.93 4.00 1i02A4 SER 46 H -0.06 0.38 0.20 -0.55 8.46 8.43 1i02A4 SER 46 HA -0.02 0.19 0.70 -0.75 4.49 4.61 1i02A4 SER 46 HB2 0.02 0.15 -0.23 -0.04 3.95 3.85 1i02A4 SER 46 HB3 0.04 -0.07 0.08 -0.04 3.93 3.94 1i02A4 LEU 47 H 0.01 0.13 0.11 -0.55 8.37 8.08 1i02A4 LEU 47 HA 0.01 0.09 0.37 -0.75 4.35 4.06 1i02A4 LEU 47 HB2 0.02 -0.01 0.21 -0.04 1.64 1.82 1i02A4 LEU 47 HB3 0.02 -0.03 0.17 -0.04 1.64 1.76 1i02A4 LEU 47 HG 0.01 0.03 0.08 -0.04 1.64 1.72 1i02A4 LEU 47 HD13 0.01 0.01 0.06 -0.04 0.93 0.96 1i02A4 LEU 47 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1i02A4 LEU 48 H 0.02 0.11 -0.02 -0.55 8.37 7.93 1i02A4 LEU 48 HA 0.02 0.25 0.84 -0.75 4.35 4.72 1i02A4 LEU 48 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 1i02A4 LEU 48 HB3 0.03 -0.03 0.24 -0.04 1.64 1.83 1i02A4 LEU 48 HG 0.02 0.02 -0.01 -0.04 1.64 1.63 1i02A4 LEU 48 HD13 0.03 0.00 0.01 -0.04 0.93 0.94 1i02A4 LEU 48 HD23 0.02 0.09 -0.28 -0.04 0.89 0.67 1i02A4 VAL 49 H 0.02 0.27 -0.37 -0.55 8.24 7.61 1i02A4 VAL 49 HA 0.04 0.40 1.01 -0.75 4.13 4.82 1i02A4 VAL 49 HB 0.07 -0.02 -0.26 -0.04 2.12 1.86 1i02A4 VAL 49 HG13 0.16 -0.03 -0.01 -0.04 0.97 1.05 1i02A4 VAL 49 HG23 0.17 0.02 -0.07 -0.04 0.95 1.03 1i02A4 LYS 50 H -0.17 0.56 0.25 -0.55 8.42 8.50 1i02A4 LYS 50 HA -0.42 0.12 0.84 -0.75 4.32 4.10 1i02A4 LYS 50 HB2 -0.12 0.03 -0.14 -0.04 1.87 1.59 1i02A4 LYS 50 HB3 -0.28 -0.01 0.01 -0.04 1.79 1.46 1i02A4 LYS 50 HG2 -0.27 0.02 -0.36 -0.04 1.46 0.80 1i02A4 LYS 50 HG3 -0.18 0.01 -0.07 -0.04 1.46 1.18 1i02A4 LYS 50 HD2 0.12 -0.01 -0.07 -0.04 1.69 1.68 1i02A4 LYS 50 HD3 0.22 0.02 -0.09 -0.04 1.68 1.79 1i02A4 LYS 50 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1i02A4 LYS 50 HE3 0.02 0.01 -0.03 -0.04 2.99 2.96 1i02A4 TYR 51 H -0.84 0.24 0.01 -0.55 8.29 7.15 1i02A4 TYR 51 HA -0.29 0.48 1.13 -0.75 4.56 5.13 1i02A4 TYR 51 HB2 0.14 0.01 -0.13 -0.04 3.06 3.03 1i02A4 TYR 51 HB3 0.19 -0.05 -0.23 -0.04 2.98 2.85 1i02A4 TYR 51 HD2 -0.11 -0.05 -0.38 -0.04 7.15 6.57 1i02A4 TYR 51 HE2 -0.06 -0.05 -0.20 -0.04 6.85 6.50 1i02A4 VAL 52 H 0.17 0.49 0.28 -0.55 8.24 8.63 1i02A4 VAL 52 HA 0.07 0.14 0.74 -0.75 4.13 4.33 1i02A4 VAL 52 HB 0.19 0.03 0.10 -0.04 2.12 2.40 1i02A4 VAL 52 HG13 0.08 0.00 0.01 -0.04 0.97 1.02 1i02A4 VAL 52 HG23 0.24 0.01 -0.07 -0.04 0.95 1.10 1i02A4 CYS 53 H 0.08 0.21 0.19 -0.55 8.50 8.44 1i02A4 CYS 53 HA 0.13 0.45 0.93 -0.75 4.58 5.34 1i02A4 CYS 53 HB2 0.08 -0.01 -0.10 -0.04 2.97 2.90 1i02A4 CYS 53 HB3 0.14 -0.08 -0.24 -0.04 2.97 2.74 1i02A4 CYS 54 H 0.07 0.31 0.26 -0.55 8.50 8.60 1i02A4 CYS 54 HA 0.04 0.21 0.89 -0.75 4.58 4.96 1i02A4 CYS 54 HB2 0.03 0.06 -0.02 -0.04 2.97 2.99 1i02A4 CYS 54 HB3 0.04 0.06 -0.08 -0.04 2.97 2.94 1i02A4 ASN 55 H 0.03 0.19 0.05 -0.55 8.53 8.25 1i02A4 ASN 55 HA 0.03 0.13 0.60 -0.75 4.76 4.76 1i02A4 ASN 55 HB2 0.02 0.04 0.08 -0.04 2.88 2.97 1i02A4 ASN 55 HB3 0.02 -0.03 0.08 -0.04 2.79 2.82 1i02A4 ASN 55 HD21 0.01 0.01 0.06 -0.04 7.03 7.07 1i02A4 ASN 55 HD22 0.01 -0.01 0.08 -0.04 7.74 7.78 1i02A4 THR 56 H 0.03 0.39 0.09 -0.55 8.28 8.24 1i02A4 THR 56 HA 0.01 0.15 0.69 -0.75 4.39 4.49 1i02A4 THR 56 HB 0.01 -0.07 -0.25 -0.04 4.32 3.98 1i02A4 THR 56 HG23 0.00 0.05 0.02 -0.04 1.22 1.25 1i02A4 ASP 57 H 0.00 0.18 0.07 -0.55 8.40 8.11 1i02A4 ASP 57 HA 0.01 0.15 0.76 -0.75 4.63 4.80 1i02A4 ASP 57 HB2 0.00 0.04 -0.01 -0.04 2.71 2.71 1i02A4 ASP 57 HB3 -0.01 -0.00 0.14 -0.04 2.70 2.79 1i02A4 ARG 58 H 0.02 0.14 -0.10 -0.55 8.46 7.97 1i02A4 ARG 58 HA 0.01 -0.32 0.54 -0.75 4.34 3.81 1i02A4 ARG 58 HB2 -0.10 0.22 0.03 -0.04 1.90 2.01 1i02A4 ARG 58 HB3 -0.06 0.13 -0.11 -0.04 1.80 1.72 1i02A4 ARG 58 HG2 -0.08 -0.00 0.05 -0.04 1.67 1.60 1i02A4 ARG 58 HG3 -0.04 -0.08 -0.02 -0.04 1.67 1.49 1i02A4 ARG 58 HD2 -0.06 -0.04 -0.27 -0.04 3.22 2.81 1i02A4 ARG 58 HD3 -0.34 0.01 -0.11 -0.04 3.22 2.74 1i02A4 CYS 59 H 0.01 -0.06 -0.09 -0.55 8.50 7.82 1i02A4 CYS 59 HA -0.01 0.30 0.86 -0.75 4.58 4.98 1i02A4 CYS 59 HB2 0.01 0.04 -0.07 -0.04 2.97 2.91 1i02A4 CYS 59 HB3 0.01 -0.04 -0.33 -0.04 2.97 2.57 1i02A4 ASN 60 H 0.01 -0.05 -0.00 -0.55 8.53 7.95 1i02A4 ASN 60 HA -0.00 0.14 0.14 -0.75 4.76 4.29 1i02A4 ASN 60 HB2 -0.03 0.09 -0.12 -0.04 2.88 2.78 1i02A4 ASN 60 HB3 0.01 0.05 -0.10 -0.04 2.79 2.71 1i02A4 ASN 60 HD21 -0.07 0.20 -0.05 -0.04 7.03 7.07 1i02A4 ASN 60 HD22 0.01 0.11 -0.17 -0.04 7.74 7.64