============================================================================= 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 -8.738 -3.148 -4.843 -99.200 -91.000 PHE 8 1.000 -0.501 -5.338 -8.576 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1pA11 ASP 1 HA 0.00 -0.06 0.19 -0.75 4.63 4.01 1g1pA11 ASP 1 HB2 0.00 -0.04 -0.04 -0.04 2.71 2.59 1g1pA11 ASP 1 HB3 -0.00 0.02 0.03 -0.04 2.70 2.71 1g1pA11 ASP 2 H 0.00 0.67 0.32 -0.55 8.40 8.84 1g1pA11 ASP 2 HA 0.00 0.09 0.51 -0.75 4.63 4.48 1g1pA11 ASP 2 HB2 0.00 -0.07 -0.11 -0.04 2.71 2.49 1g1pA11 ASP 2 HB3 0.00 0.03 0.12 -0.04 2.70 2.81 1g1pA11 CYS 3 H 0.00 0.73 0.34 -0.55 8.50 9.02 1g1pA11 CYS 3 HA -0.00 0.14 0.40 -0.75 4.58 4.36 1g1pA11 CYS 3 HB2 -0.01 -0.04 -0.13 -0.04 2.97 2.75 1g1pA11 CYS 3 HB3 -0.01 0.08 -0.01 -0.04 2.97 3.00 1g1pA11 ILE 4 H -0.01 0.69 0.41 -0.55 8.25 8.78 1g1pA11 ILE 4 HA 0.00 0.16 0.77 -0.75 4.18 4.36 1g1pA11 ILE 4 HB -0.02 -0.09 -0.05 -0.04 1.89 1.69 1g1pA11 ILE 4 HG12 0.01 0.07 -0.06 -0.04 1.49 1.46 1g1pA11 ILE 4 HG13 -0.00 0.04 0.00 -0.04 1.21 1.21 1g1pA11 ILE 4 HG23 0.01 0.06 -0.04 -0.04 0.93 0.92 1g1pA11 ILE 4 HD13 0.01 0.00 0.02 -0.04 0.88 0.87 1g1pA11 LYS 5 H 0.00 0.16 0.12 -0.55 8.42 8.16 1g1pA11 LYS 5 HA -0.00 0.13 0.04 -0.75 4.32 3.73 1g1pA11 LYS 5 HB2 0.01 0.06 0.09 -0.04 1.87 1.99 1g1pA11 LYS 5 HB3 0.02 0.01 0.10 -0.04 1.79 1.88 1g1pA11 LYS 5 HG2 0.02 0.02 0.03 -0.04 1.46 1.49 1g1pA11 LYS 5 HG3 0.01 0.01 0.01 -0.04 1.46 1.46 1g1pA11 LYS 5 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 1g1pA11 LYS 5 HD3 0.03 0.01 0.01 -0.04 1.68 1.68 1g1pA11 LYS 5 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 1g1pA11 LYS 5 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1g1pA11 TYR 7 H -0.47 0.68 0.22 -0.55 8.29 8.17 1g1pA11 TYR 7 HA -0.10 0.02 0.38 -0.75 4.56 4.11 1g1pA11 TYR 7 HB2 -0.02 -0.06 0.11 -0.04 3.06 3.04 1g1pA11 TYR 7 HB3 -0.03 -0.05 0.17 -0.04 2.98 3.02 1g1pA11 TYR 7 HD2 -0.06 -0.04 0.06 -0.04 7.15 7.06 1g1pA11 TYR 7 HE2 -0.05 -0.05 0.01 -0.04 6.85 6.72 1g1pA11 GLY 8 H -0.07 0.43 0.79 -0.55 8.43 9.03 1g1pA11 GLY 8 HA2 0.12 0.15 0.75 -0.51 4.01 4.52 1g1pA11 GLY 8 HA3 0.05 0.01 0.37 -0.51 4.01 3.93 1g1pA11 PHE 9 H 0.31 0.14 0.19 -0.55 8.34 8.42 1g1pA11 PHE 9 HA -0.03 0.10 0.82 -0.75 4.62 4.76 1g1pA11 PHE 9 HB2 -0.00 -0.05 0.14 -0.04 3.15 3.20 1g1pA11 PHE 9 HB3 -0.01 0.15 0.03 -0.04 3.06 3.19 1g1pA11 PHE 9 HD2 0.01 -0.01 -0.04 -0.04 7.28 7.19 1g1pA11 PHE 9 HE2 0.02 0.00 -0.06 -0.04 7.38 7.30 1g1pA11 PHE 9 HZ 0.02 -0.00 -0.05 -0.04 7.32 7.25 1g1pA11 CYS 10 H 0.03 0.80 0.15 -0.55 8.50 8.93 1g1pA11 CYS 10 HA 0.04 0.15 0.78 -0.75 4.58 4.80 1g1pA11 CYS 10 HB2 -0.01 -0.05 0.05 -0.04 2.97 2.92 1g1pA11 CYS 10 HB3 -0.02 -0.01 -0.15 -0.04 2.97 2.75 1g1pA11 SER 11 H 0.01 0.15 -0.06 -0.55 8.46 8.01 1g1pA11 SER 11 HA 0.06 0.15 0.36 -0.75 4.49 4.30 1g1pA11 SER 11 HB2 0.03 -0.02 0.25 -0.04 3.95 4.16 1g1pA11 SER 11 HB3 0.03 0.18 0.04 -0.04 3.93 4.15 1g1pA11 LEU 12 H 0.01 0.43 0.26 -0.55 8.37 8.52 1g1pA11 LEU 12 HA -0.00 0.21 0.67 -0.75 4.35 4.47 1g1pA11 LEU 12 HB2 0.01 -0.05 -0.02 -0.04 1.64 1.54 1g1pA11 LEU 12 HB3 0.00 0.08 0.03 -0.04 1.64 1.71 1g1pA11 LEU 12 HG 0.02 -0.06 -0.47 -0.04 1.64 1.09 1g1pA11 LEU 12 HD13 0.02 0.03 -0.08 -0.04 0.93 0.85 1g1pA11 LEU 12 HD23 -0.00 0.03 -0.05 -0.04 0.89 0.82 1g1pA11 PRO 13 HA -0.00 0.29 0.24 -0.51 4.44 4.46 1g1pA11 PRO 13 HB2 -0.00 0.08 0.10 -0.04 2.28 2.42 1g1pA11 PRO 13 HB3 -0.00 0.02 0.15 -0.04 2.02 2.15 1g1pA11 PRO 13 HG2 -0.00 0.05 0.03 -0.04 2.03 2.07 1g1pA11 PRO 13 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 1g1pA11 PRO 13 HD2 -0.00 0.12 0.22 -0.04 3.68 3.97 1g1pA11 PRO 13 HD3 -0.01 0.14 0.11 -0.04 3.65 3.85 1g1pA11 ILE 14 H 0.00 -0.05 -0.69 -0.55 8.25 6.96 1g1pA11 ILE 14 HA 0.00 0.22 0.76 -0.75 4.18 4.41 1g1pA11 ILE 14 HB 0.00 -0.02 -0.01 -0.04 1.89 1.81 1g1pA11 ILE 14 HG12 0.00 0.02 0.06 -0.04 1.49 1.53 1g1pA11 ILE 14 HG13 0.00 0.04 0.09 -0.04 1.21 1.30 1g1pA11 ILE 14 HG23 0.01 -0.03 -0.14 -0.04 0.93 0.73 1g1pA11 ILE 14 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.83 1g1pA11 LEU 15 H 0.01 0.27 -0.19 -0.55 8.37 7.92 1g1pA11 LEU 15 HA 0.01 0.20 0.87 -0.75 4.35 4.67 1g1pA11 LEU 15 HB2 0.01 -0.18 0.23 -0.04 1.64 1.66 1g1pA11 LEU 15 HB3 0.01 0.05 0.05 -0.04 1.64 1.70 1g1pA11 LEU 15 HG 0.01 -0.13 -0.13 -0.04 1.64 1.36 1g1pA11 LEU 15 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 1g1pA11 LEU 15 HD23 0.01 0.05 -0.10 -0.04 0.89 0.82 1g1pA11 LYS 16 H 0.01 0.11 0.08 -0.55 8.42 8.06 1g1pA11 LYS 16 HA 0.00 0.22 0.70 -0.75 4.32 4.49 1g1pA11 LYS 16 HB2 0.01 -0.03 0.18 -0.04 1.87 1.98 1g1pA11 LYS 16 HB3 0.00 0.01 0.09 -0.04 1.79 1.85 1g1pA11 LYS 16 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 1g1pA11 LYS 16 HG3 0.01 0.06 -0.16 -0.04 1.46 1.32 1g1pA11 LYS 16 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1g1pA11 LYS 16 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1g1pA11 LYS 16 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 1g1pA11 LYS 16 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1g1pA11 ASN 17 H 0.00 0.69 0.27 -0.55 8.53 8.94 1g1pA11 ASN 17 HA -0.00 -0.05 -0.01 -0.75 4.76 3.95 1g1pA11 ASN 17 HB2 -0.00 0.21 -0.18 -0.04 2.88 2.87 1g1pA11 ASN 17 HB3 -0.00 -0.02 -0.12 -0.04 2.79 2.60 1g1pA11 ASN 17 HD21 -0.00 0.09 0.06 -0.04 7.03 7.13 1g1pA11 ASN 17 HD22 -0.00 -0.01 0.06 -0.04 7.74 7.75 1g1pA11 GLY 18 H -0.01 0.46 0.10 -0.55 8.43 8.44 1g1pA11 GLY 18 HA2 -0.00 0.10 0.19 -0.51 4.01 3.78 1g1pA11 GLY 18 HA3 -0.01 -0.03 0.34 -0.51 4.01 3.81 1g1pA11 LEU 19 H -0.01 0.24 0.02 -0.55 8.37 8.07 1g1pA11 LEU 19 HA -0.02 0.22 0.95 -0.75 4.35 4.74 1g1pA11 LEU 19 HB2 -0.01 -0.02 0.18 -0.04 1.64 1.75 1g1pA11 LEU 19 HB3 -0.01 0.10 0.07 -0.04 1.64 1.76 1g1pA11 LEU 19 HG -0.01 0.07 -0.09 -0.04 1.64 1.56 1g1pA11 LEU 19 HD13 -0.00 -0.03 -0.13 -0.04 0.93 0.72 1g1pA11 LEU 19 HD23 -0.01 0.02 0.00 -0.04 0.89 0.87 1g1pA11 CYS 20 H -0.03 0.33 -0.03 -0.55 8.50 8.22 1g1pA11 CYS 20 HA -0.03 0.13 0.73 -0.75 4.58 4.66 1g1pA11 CYS 20 HB2 -0.05 0.09 -0.50 -0.04 2.97 2.47 1g1pA11 CYS 20 HB3 -0.07 -0.03 -0.15 -0.04 2.97 2.68 1g1pA11 CYS 21 H -0.02 0.74 0.26 -0.55 8.50 8.92 1g1pA11 CYS 21 HA -0.01 0.10 0.27 -0.75 4.58 4.18 1g1pA11 CYS 21 HB2 -0.01 -0.05 0.05 -0.04 2.97 2.92 1g1pA11 CYS 21 HB3 -0.00 0.03 0.02 -0.04 2.97 2.98 1g1pA11 SER 22 H -0.03 0.09 -0.14 -0.55 8.46 7.84 1g1pA11 SER 22 HA -0.01 0.15 0.66 -0.75 4.49 4.53 1g1pA11 SER 22 HB2 -0.01 -0.04 0.16 -0.04 3.95 4.02 1g1pA11 SER 22 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.88 1g1pA11 GLY 23 H -0.03 0.41 -0.76 -0.55 8.43 7.51 1g1pA11 GLY 23 HA2 -0.02 0.06 0.29 -0.51 4.01 3.83 1g1pA11 GLY 23 HA3 -0.02 0.11 0.44 -0.51 4.01 4.03 1g1pA11 ALA 24 H -0.04 0.42 -0.22 -0.55 8.40 8.01 1g1pA11 ALA 24 HA -0.04 0.09 0.25 -0.75 4.34 3.88 1g1pA11 ALA 24 HB3 -0.05 -0.02 -0.33 -0.04 1.41 0.97 1g1pA11 CYS 25 H -0.04 0.34 0.18 -0.55 8.50 8.42 1g1pA11 CYS 25 HA -0.09 0.17 0.74 -0.75 4.58 4.64 1g1pA11 CYS 25 HB2 -0.04 -0.03 -0.15 -0.04 2.97 2.70 1g1pA11 CYS 25 HB3 -0.03 0.05 0.13 -0.04 2.97 3.07 1g1pA11 VAL 26 H -0.11 0.83 -0.07 -0.55 8.24 8.34 1g1pA11 VAL 26 HA -0.04 0.07 0.51 -0.75 4.13 3.92 1g1pA11 VAL 26 HB -0.04 0.08 -0.03 -0.04 2.12 2.09 1g1pA11 VAL 26 HG13 -0.07 -0.01 -0.09 -0.04 0.97 0.76 1g1pA11 VAL 26 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.94 1g1pA11 GLY 27 H -0.04 0.47 0.03 -0.55 8.43 8.35 1g1pA11 GLY 27 HA2 0.02 0.02 0.29 -0.51 4.01 3.83 1g1pA11 GLY 27 HA3 -0.04 0.13 0.61 -0.51 4.01 4.21 1g1pA11 VAL 28 H -0.20 0.53 -0.39 -0.55 8.24 7.63 1g1pA11 VAL 28 HA -0.44 0.16 0.89 -0.75 4.13 3.98 1g1pA11 VAL 28 HB -0.49 0.10 -0.03 -0.04 2.12 1.67 1g1pA11 VAL 28 HG13 -0.94 -0.01 -0.15 -0.04 0.97 -0.17 1g1pA11 VAL 28 HG23 -0.21 0.00 -0.09 -0.04 0.95 0.61 1g1pA11 CYS 29 H -0.29 0.75 0.26 -0.55 8.50 8.66 1g1pA11 CYS 29 HA -0.19 0.17 0.82 -0.75 4.58 4.62 1g1pA11 CYS 29 HB2 -0.19 0.04 -0.44 -0.04 2.97 2.34 1g1pA11 CYS 29 HB3 -0.15 -0.04 -0.25 -0.04 2.97 2.49 1g1pA11 ALA 30 H -0.19 0.78 0.08 -0.55 8.40 8.52 1g1pA11 ALA 30 HA -0.47 0.11 0.73 -0.75 4.34 3.95 1g1pA11 ALA 30 HB3 -0.15 -0.00 -0.07 -0.04 1.41 1.15 1g1pA11 ASP 31 H -0.02 0.61 0.31 -0.55 8.40 8.76 1g1pA11 ASP 31 HA -0.03 0.13 0.60 -0.75 4.63 4.58 1g1pA11 ASP 31 HB2 0.00 0.09 0.18 -0.04 2.71 2.94 1g1pA11 ASP 31 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 1g1pA11 LEU 32 H -0.00 0.93 0.08 -0.55 8.37 8.83 1g1pA11 LEU 32 HA 0.00 0.16 0.31 -0.75 4.35 4.07 1g1pA11 LEU 32 HB2 -0.01 0.00 0.01 -0.04 1.64 1.61 1g1pA11 LEU 32 HB3 -0.00 0.04 0.07 -0.04 1.64 1.70 1g1pA11 LEU 32 HG -0.02 -0.02 -0.41 -0.04 1.64 1.14 1g1pA11 LEU 32 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 1g1pA11 LEU 32 HD23 -0.00 0.02 0.06 -0.04 0.89 0.92