============================================================================= 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 -9.711 -2.218 -5.308 -99.200 -91.000 PHE 8 1.000 1.830 -1.837 -9.412 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1pA16 ASP 1 HA -0.00 -0.06 0.15 -0.75 4.63 3.96 1g1pA16 ASP 1 HB2 -0.00 -0.03 -0.04 -0.04 2.71 2.60 1g1pA16 ASP 1 HB3 -0.00 0.02 0.13 -0.04 2.70 2.81 1g1pA16 ASP 2 H -0.00 0.71 0.31 -0.55 8.40 8.88 1g1pA16 ASP 2 HA -0.00 0.11 0.50 -0.75 4.63 4.48 1g1pA16 ASP 2 HB2 0.00 -0.08 -0.08 -0.04 2.71 2.51 1g1pA16 ASP 2 HB3 0.00 -0.00 0.10 -0.04 2.70 2.76 1g1pA16 CYS 3 H -0.00 0.81 0.34 -0.55 8.50 9.10 1g1pA16 CYS 3 HA -0.00 0.07 0.32 -0.75 4.58 4.21 1g1pA16 CYS 3 HB2 -0.01 -0.03 -0.03 -0.04 2.97 2.87 1g1pA16 CYS 3 HB3 -0.01 0.11 -0.01 -0.04 2.97 3.03 1g1pA16 ILE 4 H -0.01 0.63 0.41 -0.55 8.25 8.73 1g1pA16 ILE 4 HA -0.02 0.16 0.88 -0.75 4.18 4.44 1g1pA16 ILE 4 HB -0.01 -0.02 -0.14 -0.04 1.89 1.68 1g1pA16 ILE 4 HG12 0.01 0.03 -0.11 -0.04 1.49 1.37 1g1pA16 ILE 4 HG13 0.00 0.04 -0.24 -0.04 1.21 0.97 1g1pA16 ILE 4 HG23 -0.02 0.03 -0.04 -0.04 0.93 0.85 1g1pA16 ILE 4 HD13 0.03 0.04 0.01 -0.04 0.88 0.92 1g1pA16 LYS 5 H -0.06 0.18 0.06 -0.55 8.42 8.05 1g1pA16 LYS 5 HA -0.02 0.14 0.13 -0.75 4.32 3.81 1g1pA16 LYS 5 HB2 -0.06 0.05 0.06 -0.04 1.87 1.89 1g1pA16 LYS 5 HB3 -0.09 -0.03 0.08 -0.04 1.79 1.70 1g1pA16 LYS 5 HG2 -0.05 0.03 -0.05 -0.04 1.46 1.36 1g1pA16 LYS 5 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.40 1g1pA16 LYS 5 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 1g1pA16 LYS 5 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.61 1g1pA16 LYS 5 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1g1pA16 LYS 5 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1g1pA16 TYR 7 H -0.22 0.64 0.24 -0.55 8.29 8.39 1g1pA16 TYR 7 HA -0.02 0.02 0.35 -0.75 4.56 4.15 1g1pA16 TYR 7 HB2 -0.03 -0.06 0.10 -0.04 3.06 3.03 1g1pA16 TYR 7 HB3 -0.02 -0.05 0.17 -0.04 2.98 3.04 1g1pA16 TYR 7 HD2 -0.01 -0.03 0.07 -0.04 7.15 7.14 1g1pA16 TYR 7 HE2 -0.00 -0.02 0.02 -0.04 6.85 6.80 1g1pA16 GLY 8 H -0.07 0.44 0.09 -0.55 8.43 8.34 1g1pA16 GLY 8 HA2 -0.25 0.15 0.73 -0.51 4.01 4.13 1g1pA16 GLY 8 HA3 -0.23 -0.02 0.32 -0.51 4.01 3.57 1g1pA16 PHE 9 H -1.08 0.12 0.17 -0.55 8.34 7.00 1g1pA16 PHE 9 HA -0.01 0.17 0.89 -0.75 4.62 4.91 1g1pA16 PHE 9 HB2 -0.00 0.12 0.04 -0.04 3.15 3.27 1g1pA16 PHE 9 HB3 0.00 -0.02 0.06 -0.04 3.06 3.06 1g1pA16 PHE 9 HD2 0.01 0.02 -0.06 -0.04 7.28 7.20 1g1pA16 PHE 9 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1g1pA16 PHE 9 HZ 0.01 0.01 0.02 -0.04 7.32 7.31 1g1pA16 CYS 10 H 0.13 0.66 0.32 -0.55 8.50 9.07 1g1pA16 CYS 10 HA 0.08 0.12 0.83 -0.75 4.58 4.86 1g1pA16 CYS 10 HB2 0.03 0.07 0.08 -0.04 2.97 3.10 1g1pA16 CYS 10 HB3 0.02 -0.02 -0.11 -0.04 2.97 2.82 1g1pA16 SER 11 H 0.05 0.77 0.32 -0.55 8.46 9.04 1g1pA16 SER 11 HA 0.02 0.05 0.35 -0.75 4.49 4.16 1g1pA16 SER 11 HB2 0.02 -0.04 0.07 -0.04 3.95 3.95 1g1pA16 SER 11 HB3 0.02 0.13 0.04 -0.04 3.93 4.07 1g1pA16 LEU 12 H 0.02 0.26 0.04 -0.55 8.37 8.14 1g1pA16 LEU 12 HA 0.02 0.42 0.95 -0.75 4.35 4.99 1g1pA16 LEU 12 HB2 0.01 -0.03 0.16 -0.04 1.64 1.74 1g1pA16 LEU 12 HB3 0.01 0.09 0.06 -0.04 1.64 1.76 1g1pA16 LEU 12 HG 0.01 -0.08 -0.09 -0.04 1.64 1.44 1g1pA16 LEU 12 HD13 0.00 0.00 -0.05 -0.04 0.93 0.85 1g1pA16 LEU 12 HD23 0.01 0.03 -0.25 -0.04 0.89 0.63 1g1pA16 PRO 13 HA 0.04 0.09 0.11 -0.51 4.44 4.18 1g1pA16 PRO 13 HB2 0.04 0.03 -0.03 -0.04 2.28 2.28 1g1pA16 PRO 13 HB3 0.07 0.04 0.00 -0.04 2.02 2.09 1g1pA16 PRO 13 HG2 0.02 -0.18 0.12 -0.04 2.03 1.95 1g1pA16 PRO 13 HG3 0.03 0.04 0.03 -0.04 2.03 2.09 1g1pA16 PRO 13 HD2 0.02 0.38 0.33 -0.04 3.68 4.37 1g1pA16 PRO 13 HD3 0.03 0.20 0.03 -0.04 3.65 3.87 1g1pA16 ILE 14 H 0.02 0.32 -0.12 -0.55 8.25 7.92 1g1pA16 ILE 14 HA 0.01 0.06 0.25 -0.75 4.18 3.75 1g1pA16 ILE 14 HB 0.02 0.22 0.32 -0.04 1.89 2.41 1g1pA16 ILE 14 HG12 0.01 -0.03 -0.10 -0.04 1.49 1.33 1g1pA16 ILE 14 HG13 0.01 0.00 0.09 -0.04 1.21 1.27 1g1pA16 ILE 14 HG23 0.02 -0.03 -0.17 -0.04 0.93 0.70 1g1pA16 ILE 14 HD13 0.01 -0.00 0.00 -0.04 0.88 0.85 1g1pA16 LEU 15 H 0.01 0.10 0.12 -0.55 8.37 8.06 1g1pA16 LEU 15 HA 0.01 0.15 0.67 -0.75 4.35 4.42 1g1pA16 LEU 15 HB2 0.01 -0.00 0.04 -0.04 1.64 1.65 1g1pA16 LEU 15 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 1g1pA16 LEU 15 HG 0.01 -0.03 0.00 -0.04 1.64 1.58 1g1pA16 LEU 15 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 1g1pA16 LEU 15 HD23 0.00 0.02 -0.02 -0.04 0.89 0.86 1g1pA16 LYS 16 H 0.01 0.15 0.08 -0.55 8.42 8.10 1g1pA16 LYS 16 HA 0.01 0.14 0.27 -0.75 4.32 3.98 1g1pA16 LYS 16 HB2 0.00 -0.01 0.21 -0.04 1.87 2.03 1g1pA16 LYS 16 HB3 0.00 0.01 0.15 -0.04 1.79 1.92 1g1pA16 LYS 16 HG2 0.00 0.08 -0.03 -0.04 1.46 1.48 1g1pA16 LYS 16 HG3 0.00 -0.04 0.10 -0.04 1.46 1.48 1g1pA16 LYS 16 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 1g1pA16 LYS 16 HD3 0.00 -0.02 0.05 -0.04 1.68 1.68 1g1pA16 LYS 16 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 1g1pA16 LYS 16 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1g1pA16 ASN 17 H 0.01 0.77 0.06 -0.55 8.53 8.82 1g1pA16 ASN 17 HA 0.00 0.10 0.35 -0.75 4.76 4.46 1g1pA16 ASN 17 HB2 0.00 -0.10 0.16 -0.04 2.88 2.90 1g1pA16 ASN 17 HB3 0.00 0.19 0.05 -0.04 2.79 3.00 1g1pA16 ASN 17 HD21 0.00 0.06 -0.27 -0.04 7.03 6.78 1g1pA16 ASN 17 HD22 0.00 0.04 -0.15 -0.04 7.74 7.59 1g1pA16 GLY 18 H 0.00 0.17 0.02 -0.55 8.43 8.08 1g1pA16 GLY 18 HA2 0.01 0.21 0.77 -0.51 4.01 4.49 1g1pA16 GLY 18 HA3 0.01 0.04 0.39 -0.51 4.01 3.93 1g1pA16 LEU 19 H 0.00 0.11 -0.09 -0.55 8.37 7.85 1g1pA16 LEU 19 HA -0.00 0.14 0.48 -0.75 4.35 4.21 1g1pA16 LEU 19 HB2 -0.00 -0.04 0.10 -0.04 1.64 1.65 1g1pA16 LEU 19 HB3 -0.00 -0.03 0.12 -0.04 1.64 1.68 1g1pA16 LEU 19 HG -0.01 0.12 -0.21 -0.04 1.64 1.50 1g1pA16 LEU 19 HD13 -0.01 0.01 0.08 -0.04 0.93 0.97 1g1pA16 LEU 19 HD23 -0.00 0.00 0.00 -0.04 0.89 0.85 1g1pA16 CYS 20 H -0.01 0.39 0.22 -0.55 8.50 8.55 1g1pA16 CYS 20 HA -0.02 0.08 0.77 -0.75 4.58 4.66 1g1pA16 CYS 20 HB2 -0.03 0.05 -0.43 -0.04 2.97 2.51 1g1pA16 CYS 20 HB3 -0.04 -0.07 -0.12 -0.04 2.97 2.70 1g1pA16 CYS 21 H -0.02 0.57 0.27 -0.55 8.50 8.77 1g1pA16 CYS 21 HA -0.01 0.12 0.38 -0.75 4.58 4.32 1g1pA16 CYS 21 HB2 -0.01 -0.01 0.13 -0.04 2.97 3.04 1g1pA16 CYS 21 HB3 -0.00 0.02 -0.03 -0.04 2.97 2.92 1g1pA16 SER 22 H -0.02 0.08 -0.17 -0.55 8.46 7.80 1g1pA16 SER 22 HA -0.01 0.14 0.63 -0.75 4.49 4.50 1g1pA16 SER 22 HB2 -0.02 -0.02 0.02 -0.04 3.95 3.89 1g1pA16 SER 22 HB3 -0.00 -0.04 -0.00 -0.04 3.93 3.84 1g1pA16 GLY 23 H -0.02 0.32 -0.79 -0.55 8.43 7.39 1g1pA16 GLY 23 HA2 -0.01 0.07 0.31 -0.51 4.01 3.87 1g1pA16 GLY 23 HA3 -0.02 0.11 0.59 -0.51 4.01 4.18 1g1pA16 ALA 24 H -0.03 0.34 -0.12 -0.55 8.40 8.04 1g1pA16 ALA 24 HA -0.02 0.08 0.17 -0.75 4.34 3.82 1g1pA16 ALA 24 HB3 -0.03 -0.01 -0.25 -0.04 1.41 1.07 1g1pA16 CYS 25 H -0.02 0.35 0.19 -0.55 8.50 8.47 1g1pA16 CYS 25 HA -0.03 0.20 0.81 -0.75 4.58 4.80 1g1pA16 CYS 25 HB2 -0.01 0.16 0.04 -0.04 2.97 3.12 1g1pA16 CYS 25 HB3 -0.01 -0.03 0.15 -0.04 2.97 3.05 1g1pA16 VAL 26 H -0.02 0.83 -0.05 -0.55 8.24 8.44 1g1pA16 VAL 26 HA -0.01 0.08 0.32 -0.75 4.13 3.77 1g1pA16 VAL 26 HB -0.02 0.08 0.02 -0.04 2.12 2.17 1g1pA16 VAL 26 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 1g1pA16 VAL 26 HG23 -0.01 -0.01 0.07 -0.04 0.95 0.97 1g1pA16 GLY 27 H 0.01 0.16 -0.10 -0.55 8.43 7.96 1g1pA16 GLY 27 HA2 0.03 0.06 0.41 -0.51 4.01 4.00 1g1pA16 GLY 27 HA3 0.02 0.16 0.74 -0.51 4.01 4.42 1g1pA16 VAL 28 H 0.00 0.42 -0.29 -0.55 8.24 7.83 1g1pA16 VAL 28 HA 0.04 0.18 0.84 -0.75 4.13 4.43 1g1pA16 VAL 28 HB -0.07 0.09 -0.01 -0.04 2.12 2.10 1g1pA16 VAL 28 HG13 0.07 -0.01 -0.08 -0.04 0.97 0.91 1g1pA16 VAL 28 HG23 -0.07 0.01 -0.18 -0.04 0.95 0.67 1g1pA16 CYS 29 H -0.07 0.78 0.35 -0.55 8.50 9.01 1g1pA16 CYS 29 HA -0.07 0.19 0.87 -0.75 4.58 4.81 1g1pA16 CYS 29 HB2 -0.09 0.04 0.01 -0.04 2.97 2.89 1g1pA16 CYS 29 HB3 -0.08 -0.07 -0.27 -0.04 2.97 2.51 1g1pA16 ALA 30 H -0.11 0.68 -0.02 -0.55 8.40 8.40 1g1pA16 ALA 30 HA -0.38 0.10 0.62 -0.75 4.34 3.92 1g1pA16 ALA 30 HB3 -0.19 0.01 -0.07 -0.04 1.41 1.13 1g1pA16 ASP 31 H -0.08 0.72 0.30 -0.55 8.40 8.79 1g1pA16 ASP 31 HA -0.04 -0.03 0.43 -0.75 4.63 4.25 1g1pA16 ASP 31 HB2 -0.01 0.05 0.18 -0.04 2.71 2.88 1g1pA16 ASP 31 HB3 -0.02 0.16 0.12 -0.04 2.70 2.91 1g1pA16 LEU 32 H -0.02 0.91 0.06 -0.55 8.37 8.78 1g1pA16 LEU 32 HA -0.01 0.15 0.19 -0.75 4.35 3.92 1g1pA16 LEU 32 HB2 -0.01 -0.01 -0.01 -0.04 1.64 1.56 1g1pA16 LEU 32 HB3 -0.01 0.04 0.07 -0.04 1.64 1.69 1g1pA16 LEU 32 HG -0.03 0.03 -0.27 -0.04 1.64 1.33 1g1pA16 LEU 32 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 1g1pA16 LEU 32 HD23 -0.01 0.01 0.07 -0.04 0.89 0.92