============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 6 0.840 -9.759 -1.366 -5.269 -99.200 -91.000 PHE 8 1.000 2.282 -5.549 -6.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1pA14 ASP 1 HA 0.00 -0.05 0.12 -0.75 4.63 3.95 1g1pA14 ASP 1 HB2 -0.00 -0.02 -0.22 -0.04 2.71 2.43 1g1pA14 ASP 1 HB3 -0.00 -0.03 -0.13 -0.04 2.70 2.49 1g1pA14 ASP 2 H -0.00 0.13 0.07 -0.55 8.40 8.05 1g1pA14 ASP 2 HA -0.00 0.16 0.84 -0.75 4.63 4.88 1g1pA14 ASP 2 HB2 -0.00 -0.04 0.23 -0.04 2.71 2.86 1g1pA14 ASP 2 HB3 -0.00 -0.01 0.06 -0.04 2.70 2.71 1g1pA14 CYS 3 H -0.01 0.61 0.36 -0.55 8.50 8.92 1g1pA14 CYS 3 HA -0.01 0.22 0.31 -0.75 4.58 4.34 1g1pA14 CYS 3 HB2 -0.02 -0.01 -0.11 -0.04 2.97 2.79 1g1pA14 CYS 3 HB3 -0.01 0.06 -0.04 -0.04 2.97 2.94 1g1pA14 ILE 4 H -0.02 0.72 0.40 -0.55 8.25 8.80 1g1pA14 ILE 4 HA -0.00 0.14 0.91 -0.75 4.18 4.47 1g1pA14 ILE 4 HB -0.03 -0.03 -0.10 -0.04 1.89 1.69 1g1pA14 ILE 4 HG12 -0.01 0.03 -0.14 -0.04 1.49 1.33 1g1pA14 ILE 4 HG13 -0.02 0.08 -0.25 -0.04 1.21 0.98 1g1pA14 ILE 4 HG23 0.00 0.04 -0.08 -0.04 0.93 0.86 1g1pA14 ILE 4 HD13 -0.03 0.03 -0.08 -0.04 0.88 0.76 1g1pA14 LYS 5 H 0.01 0.16 0.11 -0.55 8.42 8.14 1g1pA14 LYS 5 HA -0.01 0.14 0.13 -0.75 4.32 3.81 1g1pA14 LYS 5 HB2 0.01 0.05 0.09 -0.04 1.87 1.99 1g1pA14 LYS 5 HB3 0.03 -0.02 0.11 -0.04 1.79 1.87 1g1pA14 LYS 5 HG2 0.03 0.02 0.01 -0.04 1.46 1.48 1g1pA14 LYS 5 HG3 0.02 0.03 0.03 -0.04 1.46 1.49 1g1pA14 LYS 5 HD2 0.04 0.03 -0.01 -0.04 1.69 1.70 1g1pA14 LYS 5 HD3 0.03 0.01 0.01 -0.04 1.68 1.68 1g1pA14 LYS 5 HE2 0.05 -0.05 -0.00 -0.04 2.99 2.95 1g1pA14 LYS 5 HE3 0.07 0.04 -0.13 -0.04 2.99 2.92 1g1pA14 TYR 7 H -0.32 0.58 0.18 -0.55 8.29 8.17 1g1pA14 TYR 7 HA 0.03 0.06 0.36 -0.75 4.56 4.26 1g1pA14 TYR 7 HB2 0.02 -0.07 0.03 -0.04 3.06 3.00 1g1pA14 TYR 7 HB3 0.03 -0.04 0.15 -0.04 2.98 3.08 1g1pA14 TYR 7 HD2 0.02 -0.01 0.07 -0.04 7.15 7.19 1g1pA14 TYR 7 HE2 0.01 -0.02 0.04 -0.04 6.85 6.83 1g1pA14 GLY 8 H 0.02 0.53 -0.30 -0.55 8.43 8.14 1g1pA14 GLY 8 HA2 0.11 0.14 0.79 -0.51 4.01 4.54 1g1pA14 GLY 8 HA3 0.06 -0.03 0.33 -0.51 4.01 3.86 1g1pA14 PHE 9 H 0.21 0.11 0.19 -0.55 8.34 8.30 1g1pA14 PHE 9 HA 0.02 0.17 0.80 -0.75 4.62 4.85 1g1pA14 PHE 9 HB2 0.02 -0.03 0.09 -0.04 3.15 3.19 1g1pA14 PHE 9 HB3 0.01 -0.04 0.08 -0.04 3.06 3.07 1g1pA14 PHE 9 HD2 0.01 -0.06 -0.12 -0.04 7.28 7.08 1g1pA14 PHE 9 HE2 0.01 -0.05 -0.06 -0.04 7.38 7.24 1g1pA14 PHE 9 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.24 1g1pA14 CYS 10 H -0.57 0.87 0.37 -0.55 8.50 8.63 1g1pA14 CYS 10 HA -0.10 0.14 0.82 -0.75 4.58 4.69 1g1pA14 CYS 10 HB2 -0.10 -0.00 -0.04 -0.04 2.97 2.78 1g1pA14 CYS 10 HB3 -0.08 -0.03 -0.27 -0.04 2.97 2.55 1g1pA14 SER 11 H -0.09 0.74 0.20 -0.55 8.46 8.77 1g1pA14 SER 11 HA -0.10 0.01 -0.38 -0.75 4.49 3.26 1g1pA14 SER 11 HB2 -0.07 -0.09 -0.08 -0.04 3.95 3.66 1g1pA14 SER 11 HB3 -0.16 0.18 0.14 -0.04 3.93 4.05 1g1pA14 LEU 12 H -0.04 0.65 0.10 -0.55 8.37 8.54 1g1pA14 LEU 12 HA -0.01 0.18 0.21 -0.75 4.35 3.97 1g1pA14 LEU 12 HB2 -0.02 0.12 0.13 -0.04 1.64 1.83 1g1pA14 LEU 12 HB3 -0.02 -0.11 0.14 -0.04 1.64 1.61 1g1pA14 LEU 12 HG -0.01 -0.14 0.07 -0.04 1.64 1.52 1g1pA14 LEU 12 HD13 -0.00 0.03 0.10 -0.04 0.93 1.02 1g1pA14 LEU 12 HD23 -0.01 0.01 0.05 -0.04 0.89 0.89 1g1pA14 PRO 13 HA -0.00 0.11 0.17 -0.51 4.44 4.21 1g1pA14 PRO 13 HB2 0.00 0.02 0.04 -0.04 2.28 2.31 1g1pA14 PRO 13 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 1g1pA14 PRO 13 HG2 0.01 0.08 0.05 -0.04 2.03 2.13 1g1pA14 PRO 13 HG3 0.01 0.07 0.00 -0.04 2.03 2.07 1g1pA14 PRO 13 HD2 0.00 0.13 0.20 -0.04 3.68 3.97 1g1pA14 PRO 13 HD3 0.00 0.17 0.07 -0.04 3.65 3.85 1g1pA14 ILE 14 H -0.01 0.09 -0.13 -0.55 8.25 7.65 1g1pA14 ILE 14 HA -0.00 0.19 0.60 -0.75 4.18 4.21 1g1pA14 ILE 14 HB -0.00 -0.00 0.05 -0.04 1.89 1.90 1g1pA14 ILE 14 HG12 -0.01 0.02 -0.07 -0.04 1.49 1.40 1g1pA14 ILE 14 HG13 -0.00 0.03 0.09 -0.04 1.21 1.28 1g1pA14 ILE 14 HG23 -0.01 -0.00 0.00 -0.04 0.93 0.88 1g1pA14 ILE 14 HD13 -0.00 0.00 0.00 -0.04 0.88 0.84 1g1pA14 LEU 15 H -0.01 0.00 -0.13 -0.55 8.37 7.69 1g1pA14 LEU 15 HA -0.01 0.20 0.70 -0.75 4.35 4.49 1g1pA14 LEU 15 HB2 -0.02 0.15 0.07 -0.04 1.64 1.79 1g1pA14 LEU 15 HB3 -0.02 0.01 0.07 -0.04 1.64 1.66 1g1pA14 LEU 15 HG -0.01 -0.11 -0.03 -0.04 1.64 1.45 1g1pA14 LEU 15 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1g1pA14 LEU 15 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.75 1g1pA14 LYS 16 H -0.02 0.33 -0.03 -0.55 8.42 8.15 1g1pA14 LYS 16 HA -0.04 0.02 0.33 -0.75 4.32 3.87 1g1pA14 LYS 16 HB2 -0.03 0.16 0.04 -0.04 1.87 2.00 1g1pA14 LYS 16 HB3 -0.03 -0.05 0.16 -0.04 1.79 1.82 1g1pA14 LYS 16 HG2 -0.01 0.03 -0.39 -0.04 1.46 1.04 1g1pA14 LYS 16 HG3 -0.01 -0.02 -0.09 -0.04 1.46 1.29 1g1pA14 LYS 16 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.60 1g1pA14 LYS 16 HD3 -0.01 0.00 0.03 -0.04 1.68 1.65 1g1pA14 LYS 16 HE2 -0.00 -0.06 0.03 -0.04 2.99 2.91 1g1pA14 LYS 16 HE3 -0.00 0.18 0.04 -0.04 2.99 3.17 1g1pA14 ASN 17 H -0.04 0.40 -0.26 -0.55 8.53 8.08 1g1pA14 ASN 17 HA -0.07 0.10 0.63 -0.75 4.76 4.67 1g1pA14 ASN 17 HB2 -0.03 -0.01 -0.18 -0.04 2.88 2.62 1g1pA14 ASN 17 HB3 -0.04 -0.01 -0.08 -0.04 2.79 2.62 1g1pA14 ASN 17 HD21 -0.03 0.50 -0.06 -0.04 7.03 7.40 1g1pA14 ASN 17 HD22 -0.03 -0.04 -0.09 -0.04 7.74 7.54 1g1pA14 GLY 18 H -0.05 0.73 0.19 -0.55 8.43 8.75 1g1pA14 GLY 18 HA2 -0.03 0.11 0.32 -0.51 4.01 3.90 1g1pA14 GLY 18 HA3 -0.04 0.16 0.21 -0.51 4.01 3.83 1g1pA14 LEU 19 H -0.02 0.20 0.05 -0.55 8.37 8.05 1g1pA14 LEU 19 HA -0.03 0.08 0.27 -0.75 4.35 3.92 1g1pA14 LEU 19 HB2 -0.02 0.02 0.14 -0.04 1.64 1.74 1g1pA14 LEU 19 HB3 -0.02 0.10 -0.03 -0.04 1.64 1.65 1g1pA14 LEU 19 HG -0.02 -0.07 0.02 -0.04 1.64 1.53 1g1pA14 LEU 19 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1g1pA14 LEU 19 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.82 1g1pA14 CYS 20 H -0.04 0.30 0.22 -0.55 8.50 8.43 1g1pA14 CYS 20 HA -0.04 0.10 0.83 -0.75 4.58 4.71 1g1pA14 CYS 20 HB2 -0.05 0.11 -0.29 -0.04 2.97 2.70 1g1pA14 CYS 20 HB3 -0.07 -0.15 -0.03 -0.04 2.97 2.69 1g1pA14 CYS 21 H -0.04 0.77 0.32 -0.55 8.50 9.00 1g1pA14 CYS 21 HA -0.03 0.14 0.50 -0.75 4.58 4.44 1g1pA14 CYS 21 HB2 -0.03 0.01 0.10 -0.04 2.97 3.00 1g1pA14 CYS 21 HB3 -0.03 0.01 0.01 -0.04 2.97 2.92 1g1pA14 SER 22 H -0.07 0.04 -0.24 -0.55 8.46 7.64 1g1pA14 SER 22 HA -0.06 0.14 0.64 -0.75 4.49 4.46 1g1pA14 SER 22 HB2 -0.10 0.02 -0.13 -0.04 3.95 3.70 1g1pA14 SER 22 HB3 -0.14 -0.06 -0.08 -0.04 3.93 3.62 1g1pA14 GLY 23 H -0.05 0.09 -0.49 -0.55 8.43 7.44 1g1pA14 GLY 23 HA2 -0.03 0.06 0.32 -0.51 4.01 3.85 1g1pA14 GLY 23 HA3 -0.03 0.15 0.84 -0.51 4.01 4.46 1g1pA14 ALA 24 H -0.04 0.27 -0.09 -0.55 8.40 8.00 1g1pA14 ALA 24 HA -0.03 0.09 0.32 -0.75 4.34 3.97 1g1pA14 ALA 24 HB3 -0.03 0.01 -0.20 -0.04 1.41 1.15 1g1pA14 CYS 25 H -0.04 0.44 0.24 -0.55 8.50 8.59 1g1pA14 CYS 25 HA -0.06 0.15 0.79 -0.75 4.58 4.70 1g1pA14 CYS 25 HB2 -0.06 0.10 0.07 -0.04 2.97 3.04 1g1pA14 CYS 25 HB3 -0.06 0.01 0.16 -0.04 2.97 3.04 1g1pA14 VAL 26 H -0.06 0.90 0.00 -0.55 8.24 8.54 1g1pA14 VAL 26 HA -0.04 0.14 0.55 -0.75 4.13 4.02 1g1pA14 VAL 26 HB -0.02 0.03 -0.20 -0.04 2.12 1.88 1g1pA14 VAL 26 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.77 1g1pA14 VAL 26 HG23 0.00 -0.00 0.07 -0.04 0.95 0.98 1g1pA14 GLY 27 H -0.13 0.16 -0.10 -0.55 8.43 7.82 1g1pA14 GLY 27 HA2 -0.31 0.11 0.44 -0.51 4.01 3.75 1g1pA14 GLY 27 HA3 -0.06 0.14 0.77 -0.51 4.01 4.35 1g1pA14 VAL 28 H 0.01 0.37 -0.42 -0.55 8.24 7.65 1g1pA14 VAL 28 HA 0.05 0.21 0.96 -0.75 4.13 4.60 1g1pA14 VAL 28 HB 0.14 0.07 -0.00 -0.04 2.12 2.29 1g1pA14 VAL 28 HG13 0.25 -0.01 -0.11 -0.04 0.97 1.05 1g1pA14 VAL 28 HG23 0.11 -0.00 -0.18 -0.04 0.95 0.83 1g1pA14 CYS 29 H 0.00 0.76 0.28 -0.55 8.50 9.00 1g1pA14 CYS 29 HA -0.07 0.18 0.86 -0.75 4.58 4.79 1g1pA14 CYS 29 HB2 -0.09 0.00 -0.35 -0.04 2.97 2.49 1g1pA14 CYS 29 HB3 -0.11 -0.08 -0.19 -0.04 2.97 2.55 1g1pA14 ALA 30 H -0.08 0.71 0.14 -0.55 8.40 8.63 1g1pA14 ALA 30 HA -0.23 0.09 0.60 -0.75 4.34 4.04 1g1pA14 ALA 30 HB3 0.02 0.02 -0.14 -0.04 1.41 1.27 1g1pA14 ASP 31 H -0.02 0.88 0.34 -0.55 8.40 9.05 1g1pA14 ASP 31 HA -0.03 0.04 0.30 -0.75 4.63 4.19 1g1pA14 ASP 31 HB2 -0.02 0.05 0.13 -0.04 2.71 2.83 1g1pA14 ASP 31 HB3 -0.04 0.14 0.08 -0.04 2.70 2.84 1g1pA14 LEU 32 H -0.00 0.79 0.04 -0.55 8.37 8.65 1g1pA14 LEU 32 HA 0.02 0.18 0.28 -0.75 4.35 4.08 1g1pA14 LEU 32 HB2 0.00 0.01 0.04 -0.04 1.64 1.65 1g1pA14 LEU 32 HB3 0.01 0.03 0.08 -0.04 1.64 1.72 1g1pA14 LEU 32 HG 0.02 0.12 0.05 -0.04 1.64 1.79 1g1pA14 LEU 32 HD13 0.00 -0.04 -0.28 -0.04 0.93 0.58 1g1pA14 LEU 32 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86