============================================================================= 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 -9.138 -2.932 -4.854 -99.200 -91.000 PHE 8 1.000 -0.384 -5.148 -8.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1pA12 ASP 1 HA 0.01 -0.07 0.11 -0.75 4.63 3.92 1g1pA12 ASP 1 HB2 0.01 -0.01 0.02 -0.04 2.71 2.69 1g1pA12 ASP 1 HB3 0.01 0.01 -0.09 -0.04 2.70 2.59 1g1pA12 ASP 2 H 0.00 0.08 -0.10 -0.55 8.40 7.84 1g1pA12 ASP 2 HA 0.00 0.18 0.70 -0.75 4.63 4.76 1g1pA12 ASP 2 HB2 0.00 -0.00 0.01 -0.04 2.71 2.68 1g1pA12 ASP 2 HB3 0.00 -0.03 0.18 -0.04 2.70 2.81 1g1pA12 CYS 3 H -0.00 0.09 0.11 -0.55 8.50 8.15 1g1pA12 CYS 3 HA -0.00 0.32 0.75 -0.75 4.58 4.89 1g1pA12 CYS 3 HB2 -0.01 -0.01 -0.23 -0.04 2.97 2.67 1g1pA12 CYS 3 HB3 -0.01 0.00 -0.09 -0.04 2.97 2.83 1g1pA12 ILE 4 H -0.01 0.63 0.27 -0.55 8.25 8.59 1g1pA12 ILE 4 HA 0.00 0.14 0.67 -0.75 4.18 4.24 1g1pA12 ILE 4 HB -0.01 -0.08 -0.09 -0.04 1.89 1.66 1g1pA12 ILE 4 HG12 0.01 0.03 -0.22 -0.04 1.49 1.27 1g1pA12 ILE 4 HG13 -0.00 0.17 -0.25 -0.04 1.21 1.10 1g1pA12 ILE 4 HG23 0.01 0.04 -0.06 -0.04 0.93 0.87 1g1pA12 ILE 4 HD13 0.01 0.02 -0.14 -0.04 0.88 0.72 1g1pA12 LYS 5 H -0.00 0.17 0.08 -0.55 8.42 8.11 1g1pA12 LYS 5 HA -0.01 0.11 0.09 -0.75 4.32 3.76 1g1pA12 LYS 5 HB2 0.00 0.06 0.08 -0.04 1.87 1.97 1g1pA12 LYS 5 HB3 -0.00 -0.02 0.09 -0.04 1.79 1.82 1g1pA12 LYS 5 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 1g1pA12 LYS 5 HG3 0.01 0.02 0.01 -0.04 1.46 1.45 1g1pA12 LYS 5 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1g1pA12 LYS 5 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 1g1pA12 LYS 5 HE2 0.02 0.02 -0.04 -0.04 2.99 2.94 1g1pA12 LYS 5 HE3 0.01 -0.06 -0.05 -0.04 2.99 2.85 1g1pA12 TYR 7 H -0.40 0.49 0.10 -0.55 8.29 7.93 1g1pA12 TYR 7 HA -0.15 0.06 0.37 -0.75 4.56 4.09 1g1pA12 TYR 7 HB2 -0.07 -0.07 0.09 -0.04 3.06 2.96 1g1pA12 TYR 7 HB3 -0.11 -0.05 0.16 -0.04 2.98 2.94 1g1pA12 TYR 7 HD2 -0.08 -0.04 0.05 -0.04 7.15 7.04 1g1pA12 TYR 7 HE2 -0.04 -0.03 0.01 -0.04 6.85 6.74 1g1pA12 GLY 8 H -0.08 0.51 -0.18 -0.55 8.43 8.13 1g1pA12 GLY 8 HA2 -0.09 0.14 0.78 -0.51 4.01 4.34 1g1pA12 GLY 8 HA3 -0.03 -0.01 0.32 -0.51 4.01 3.78 1g1pA12 PHE 9 H 0.11 0.12 0.16 -0.55 8.34 8.18 1g1pA12 PHE 9 HA 0.01 0.12 0.87 -0.75 4.62 4.86 1g1pA12 PHE 9 HB2 0.01 -0.05 0.14 -0.04 3.15 3.20 1g1pA12 PHE 9 HB3 0.01 0.13 0.09 -0.04 3.06 3.25 1g1pA12 PHE 9 HD2 0.02 0.06 -0.05 -0.04 7.28 7.26 1g1pA12 PHE 9 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 1g1pA12 PHE 9 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1g1pA12 CYS 10 H 0.16 0.72 0.31 -0.55 8.50 9.14 1g1pA12 CYS 10 HA 0.05 0.15 0.66 -0.75 4.58 4.67 1g1pA12 CYS 10 HB2 0.01 0.08 0.11 -0.04 2.97 3.13 1g1pA12 CYS 10 HB3 -0.01 -0.04 -0.19 -0.04 2.97 2.69 1g1pA12 SER 11 H 0.02 0.75 0.28 -0.55 8.46 8.97 1g1pA12 SER 11 HA 0.02 0.01 0.39 -0.75 4.49 4.17 1g1pA12 SER 11 HB2 0.01 -0.02 0.14 -0.04 3.95 4.05 1g1pA12 SER 11 HB3 0.02 0.07 0.05 -0.04 3.93 4.03 1g1pA12 LEU 12 H 0.01 0.50 0.21 -0.55 8.37 8.54 1g1pA12 LEU 12 HA 0.00 0.17 0.69 -0.75 4.35 4.46 1g1pA12 LEU 12 HB2 0.01 -0.11 -0.11 -0.04 1.64 1.39 1g1pA12 LEU 12 HB3 0.00 0.17 0.05 -0.04 1.64 1.83 1g1pA12 LEU 12 HG 0.00 0.00 0.05 -0.04 1.64 1.65 1g1pA12 LEU 12 HD13 0.00 0.02 -0.08 -0.04 0.93 0.83 1g1pA12 LEU 12 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 1g1pA12 PRO 13 HA 0.00 0.12 0.46 -0.51 4.44 4.52 1g1pA12 PRO 13 HB2 0.00 -0.03 -0.03 -0.04 2.28 2.18 1g1pA12 PRO 13 HB3 0.00 0.10 0.02 -0.04 2.02 2.10 1g1pA12 PRO 13 HG2 -0.00 -0.01 0.03 -0.04 2.03 2.01 1g1pA12 PRO 13 HG3 0.00 0.16 -0.11 -0.04 2.03 2.04 1g1pA12 PRO 13 HD2 0.00 0.07 0.15 -0.04 3.68 3.86 1g1pA12 PRO 13 HD3 0.00 0.10 -0.08 -0.04 3.65 3.64 1g1pA12 ILE 14 H 0.00 0.65 0.12 -0.55 8.25 8.47 1g1pA12 ILE 14 HA 0.00 0.04 0.47 -0.75 4.18 3.94 1g1pA12 ILE 14 HB 0.00 0.11 -0.05 -0.04 1.89 1.91 1g1pA12 ILE 14 HG12 0.00 -0.03 -0.03 -0.04 1.49 1.40 1g1pA12 ILE 14 HG13 0.00 -0.01 -0.15 -0.04 1.21 1.01 1g1pA12 ILE 14 HG23 0.00 0.02 -0.09 -0.04 0.93 0.83 1g1pA12 ILE 14 HD13 0.00 -0.01 0.05 -0.04 0.88 0.88 1g1pA12 LEU 15 H 0.00 0.23 0.07 -0.55 8.37 8.13 1g1pA12 LEU 15 HA 0.00 0.18 0.63 -0.75 4.35 4.41 1g1pA12 LEU 15 HB2 0.00 0.17 0.06 -0.04 1.64 1.83 1g1pA12 LEU 15 HB3 0.00 -0.08 0.22 -0.04 1.64 1.74 1g1pA12 LEU 15 HG 0.00 -0.06 -0.13 -0.04 1.64 1.42 1g1pA12 LEU 15 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1g1pA12 LEU 15 HD23 0.00 0.04 0.02 -0.04 0.89 0.92 1g1pA12 LYS 16 H 0.00 0.09 0.15 -0.55 8.42 8.11 1g1pA12 LYS 16 HA 0.00 0.03 0.64 -0.75 4.32 4.24 1g1pA12 LYS 16 HB2 0.00 -0.04 0.21 -0.04 1.87 2.00 1g1pA12 LYS 16 HB3 0.00 0.12 0.10 -0.04 1.79 1.97 1g1pA12 LYS 16 HG2 0.00 -0.08 0.09 -0.04 1.46 1.42 1g1pA12 LYS 16 HG3 0.00 -0.02 0.07 -0.04 1.46 1.47 1g1pA12 LYS 16 HD2 0.00 0.03 0.06 -0.04 1.69 1.74 1g1pA12 LYS 16 HD3 0.00 0.03 0.05 -0.04 1.68 1.72 1g1pA12 LYS 16 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 1g1pA12 LYS 16 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1g1pA12 ASN 17 H 0.00 0.65 0.48 -0.55 8.53 9.12 1g1pA12 ASN 17 HA 0.00 0.28 0.23 -0.75 4.76 4.53 1g1pA12 ASN 17 HB2 0.01 -0.03 -0.43 -0.04 2.88 2.38 1g1pA12 ASN 17 HB3 0.00 -0.07 -0.14 -0.04 2.79 2.54 1g1pA12 ASN 17 HD21 0.01 0.47 -0.08 -0.04 7.03 7.39 1g1pA12 ASN 17 HD22 0.01 -0.14 -0.13 -0.04 7.74 7.44 1g1pA12 GLY 18 H 0.00 0.47 0.08 -0.55 8.43 8.44 1g1pA12 GLY 18 HA2 -0.00 0.01 0.61 -0.51 4.01 4.12 1g1pA12 GLY 18 HA3 -0.00 0.09 0.17 -0.51 4.01 3.75 1g1pA12 LEU 19 H -0.01 0.10 0.12 -0.55 8.37 8.03 1g1pA12 LEU 19 HA -0.01 0.19 0.72 -0.75 4.35 4.50 1g1pA12 LEU 19 HB2 -0.01 0.06 0.15 -0.04 1.64 1.79 1g1pA12 LEU 19 HB3 -0.02 0.06 0.29 -0.04 1.64 1.93 1g1pA12 LEU 19 HG -0.01 0.03 0.09 -0.04 1.64 1.71 1g1pA12 LEU 19 HD13 -0.01 0.00 0.03 -0.04 0.93 0.92 1g1pA12 LEU 19 HD23 -0.01 -0.02 0.05 -0.04 0.89 0.87 1g1pA12 CYS 20 H -0.02 0.35 0.12 -0.55 8.50 8.39 1g1pA12 CYS 20 HA -0.03 0.09 0.74 -0.75 4.58 4.63 1g1pA12 CYS 20 HB2 -0.05 0.08 -0.38 -0.04 2.97 2.58 1g1pA12 CYS 20 HB3 -0.07 -0.07 -0.05 -0.04 2.97 2.75 1g1pA12 CYS 21 H -0.03 0.79 0.28 -0.55 8.50 8.99 1g1pA12 CYS 21 HA -0.02 0.09 0.30 -0.75 4.58 4.20 1g1pA12 CYS 21 HB2 -0.02 -0.04 0.06 -0.04 2.97 2.93 1g1pA12 CYS 21 HB3 -0.01 0.01 0.04 -0.04 2.97 2.97 1g1pA12 SER 22 H -0.05 0.11 -0.13 -0.55 8.46 7.84 1g1pA12 SER 22 HA -0.03 0.14 0.66 -0.75 4.49 4.51 1g1pA12 SER 22 HB2 -0.06 -0.04 0.12 -0.04 3.95 3.93 1g1pA12 SER 22 HB3 -0.04 -0.04 0.02 -0.04 3.93 3.83 1g1pA12 GLY 23 H -0.03 0.38 -0.80 -0.55 8.43 7.43 1g1pA12 GLY 23 HA2 -0.02 0.06 0.31 -0.51 4.01 3.85 1g1pA12 GLY 23 HA3 -0.03 0.10 0.56 -0.51 4.01 4.13 1g1pA12 ALA 24 H -0.05 0.35 -0.21 -0.55 8.40 7.93 1g1pA12 ALA 24 HA -0.03 0.10 0.15 -0.75 4.34 3.81 1g1pA12 ALA 24 HB3 -0.05 -0.01 -0.31 -0.04 1.41 0.99 1g1pA12 CYS 25 H -0.03 0.51 0.20 -0.55 8.50 8.63 1g1pA12 CYS 25 HA -0.05 0.17 0.76 -0.75 4.58 4.71 1g1pA12 CYS 25 HB2 -0.02 0.01 -0.03 -0.04 2.97 2.90 1g1pA12 CYS 25 HB3 -0.01 -0.00 0.12 -0.04 2.97 3.03 1g1pA12 VAL 26 H -0.02 0.85 -0.03 -0.55 8.24 8.49 1g1pA12 VAL 26 HA 0.01 0.07 0.32 -0.75 4.13 3.78 1g1pA12 VAL 26 HB -0.01 0.10 0.06 -0.04 2.12 2.23 1g1pA12 VAL 26 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 1g1pA12 VAL 26 HG23 0.01 -0.00 0.08 -0.04 0.95 1.00 1g1pA12 GLY 27 H 0.04 0.17 -0.07 -0.55 8.43 8.01 1g1pA12 GLY 27 HA2 0.11 0.05 0.39 -0.51 4.01 4.05 1g1pA12 GLY 27 HA3 0.12 0.16 0.74 -0.51 4.01 4.53 1g1pA12 VAL 28 H 0.02 0.42 -0.36 -0.55 8.24 7.78 1g1pA12 VAL 28 HA -0.18 0.19 0.88 -0.75 4.13 4.28 1g1pA12 VAL 28 HB -0.18 0.11 0.02 -0.04 2.12 2.03 1g1pA12 VAL 28 HG13 -0.47 -0.01 -0.11 -0.04 0.97 0.35 1g1pA12 VAL 28 HG23 -0.01 -0.00 -0.12 -0.04 0.95 0.78 1g1pA12 CYS 29 H -0.17 0.78 0.32 -0.55 8.50 8.88 1g1pA12 CYS 29 HA -0.12 0.14 0.83 -0.75 4.58 4.67 1g1pA12 CYS 29 HB2 -0.16 -0.02 -0.25 -0.04 2.97 2.49 1g1pA12 CYS 29 HB3 -0.15 -0.04 -0.27 -0.04 2.97 2.47 1g1pA12 ALA 30 H -0.17 0.72 -0.03 -0.55 8.40 8.37 1g1pA12 ALA 30 HA -0.60 0.10 0.61 -0.75 4.34 3.70 1g1pA12 ALA 30 HB3 -0.19 0.01 -0.10 -0.04 1.41 1.09 1g1pA12 ASP 31 H -0.10 0.68 0.30 -0.55 8.40 8.73 1g1pA12 ASP 31 HA -0.06 0.11 0.56 -0.75 4.63 4.49 1g1pA12 ASP 31 HB2 -0.03 0.06 0.16 -0.04 2.71 2.86 1g1pA12 ASP 31 HB3 -0.04 0.07 0.10 -0.04 2.70 2.78 1g1pA12 LEU 32 H -0.02 0.92 0.08 -0.55 8.37 8.79 1g1pA12 LEU 32 HA -0.01 0.15 0.29 -0.75 4.35 4.03 1g1pA12 LEU 32 HB2 -0.02 -0.00 0.01 -0.04 1.64 1.59 1g1pA12 LEU 32 HB3 -0.01 0.04 0.07 -0.04 1.64 1.69 1g1pA12 LEU 32 HG -0.03 -0.03 -0.41 -0.04 1.64 1.12 1g1pA12 LEU 32 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.83 1g1pA12 LEU 32 HD23 -0.01 0.02 0.06 -0.04 0.89 0.93