============================================================================= 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 -9.675 -1.364 -4.622 -99.200 -91.000 PHE 8 1.000 0.431 -3.524 -9.573 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1pA1 ASP 1 HA -0.00 -0.05 0.20 -0.75 4.63 4.02 1g1pA1 ASP 1 HB2 -0.00 -0.03 0.06 -0.04 2.71 2.70 1g1pA1 ASP 1 HB3 -0.00 -0.03 0.01 -0.04 2.70 2.63 1g1pA1 ASP 2 H -0.00 0.79 0.34 -0.55 8.40 8.98 1g1pA1 ASP 2 HA -0.01 0.03 0.42 -0.75 4.63 4.31 1g1pA1 ASP 2 HB2 -0.00 -0.02 0.17 -0.04 2.71 2.82 1g1pA1 ASP 2 HB3 -0.00 0.14 0.07 -0.04 2.70 2.87 1g1pA1 CYS 3 H -0.01 0.67 0.33 -0.55 8.50 8.95 1g1pA1 CYS 3 HA -0.01 0.15 0.42 -0.75 4.58 4.39 1g1pA1 CYS 3 HB2 -0.02 0.01 0.08 -0.04 2.97 2.99 1g1pA1 CYS 3 HB3 -0.02 0.07 0.00 -0.04 2.97 2.99 1g1pA1 ILE 4 H -0.02 0.75 0.37 -0.55 8.25 8.80 1g1pA1 ILE 4 HA -0.01 0.15 0.82 -0.75 4.18 4.38 1g1pA1 ILE 4 HB -0.01 -0.04 -0.22 -0.04 1.89 1.57 1g1pA1 ILE 4 HG12 0.01 0.05 -0.09 -0.04 1.49 1.43 1g1pA1 ILE 4 HG13 0.00 0.09 -0.09 -0.04 1.21 1.17 1g1pA1 ILE 4 HG23 0.00 0.05 -0.15 -0.04 0.93 0.78 1g1pA1 ILE 4 HD13 0.02 -0.00 -0.06 -0.04 0.88 0.79 1g1pA1 LYS 5 H -0.04 0.14 0.08 -0.55 8.42 8.06 1g1pA1 LYS 5 HA -0.06 0.16 0.15 -0.75 4.32 3.81 1g1pA1 LYS 5 HB2 -0.04 0.07 0.08 -0.04 1.87 1.94 1g1pA1 LYS 5 HB3 -0.07 -0.06 0.10 -0.04 1.79 1.71 1g1pA1 LYS 5 HG2 -0.07 0.02 -0.01 -0.04 1.46 1.37 1g1pA1 LYS 5 HG3 -0.04 0.04 0.02 -0.04 1.46 1.43 1g1pA1 LYS 5 HD2 -0.04 0.02 0.00 -0.04 1.69 1.63 1g1pA1 LYS 5 HD3 -0.06 -0.02 -0.06 -0.04 1.68 1.50 1g1pA1 LYS 5 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1g1pA1 LYS 5 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.93 1g1pA1 TYR 7 H -0.31 0.45 0.16 -0.55 8.29 8.03 1g1pA1 TYR 7 HA -0.06 0.07 0.34 -0.75 4.56 4.16 1g1pA1 TYR 7 HB2 -0.07 -0.06 0.05 -0.04 3.06 2.94 1g1pA1 TYR 7 HB3 -0.06 -0.04 0.14 -0.04 2.98 2.97 1g1pA1 TYR 7 HD2 -0.03 0.03 0.07 -0.04 7.15 7.18 1g1pA1 TYR 7 HE2 -0.01 -0.04 0.02 -0.04 6.85 6.78 1g1pA1 GLY 8 H -0.10 0.52 -0.60 -0.55 8.43 7.70 1g1pA1 GLY 8 HA2 -0.36 0.17 0.78 -0.51 4.01 4.10 1g1pA1 GLY 8 HA3 -0.14 -0.03 0.30 -0.51 4.01 3.64 1g1pA1 PHE 9 H -0.27 0.14 0.16 -0.55 8.34 7.82 1g1pA1 PHE 9 HA 0.02 0.14 0.65 -0.75 4.62 4.68 1g1pA1 PHE 9 HB2 0.01 0.01 0.09 -0.04 3.15 3.22 1g1pA1 PHE 9 HB3 0.01 0.01 0.04 -0.04 3.06 3.08 1g1pA1 PHE 9 HD2 0.02 0.01 -0.02 -0.04 7.28 7.24 1g1pA1 PHE 9 HE2 0.01 0.01 -0.01 -0.04 7.38 7.36 1g1pA1 PHE 9 HZ 0.01 0.01 -0.00 -0.04 7.32 7.31 1g1pA1 CYS 10 H 0.15 0.82 0.35 -0.55 8.50 9.27 1g1pA1 CYS 10 HA 0.06 0.13 0.73 -0.75 4.58 4.75 1g1pA1 CYS 10 HB2 0.03 -0.02 0.06 -0.04 2.97 3.00 1g1pA1 CYS 10 HB3 0.03 -0.00 -0.23 -0.04 2.97 2.72 1g1pA1 SER 11 H 0.11 0.17 0.06 -0.55 8.46 8.25 1g1pA1 SER 11 HA 0.03 0.11 0.53 -0.75 4.49 4.41 1g1pA1 SER 11 HB2 0.00 0.04 0.13 -0.04 3.95 4.08 1g1pA1 SER 11 HB3 0.04 -0.06 0.18 -0.04 3.93 4.04 1g1pA1 LEU 12 H 0.03 0.57 -0.00 -0.55 8.37 8.42 1g1pA1 LEU 12 HA 0.01 0.18 0.66 -0.75 4.35 4.45 1g1pA1 LEU 12 HB2 0.02 -0.05 0.05 -0.04 1.64 1.62 1g1pA1 LEU 12 HB3 0.01 0.04 -0.09 -0.04 1.64 1.56 1g1pA1 LEU 12 HG 0.04 -0.04 -0.20 -0.04 1.64 1.40 1g1pA1 LEU 12 HD13 0.02 -0.04 -0.02 -0.04 0.93 0.85 1g1pA1 LEU 12 HD23 0.04 0.03 -0.21 -0.04 0.89 0.71 1g1pA1 PRO 13 HA 0.00 0.12 0.56 -0.51 4.44 4.60 1g1pA1 PRO 13 HB2 -0.00 0.00 0.15 -0.04 2.28 2.39 1g1pA1 PRO 13 HB3 -0.00 0.02 0.06 -0.04 2.02 2.05 1g1pA1 PRO 13 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 1g1pA1 PRO 13 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1g1pA1 PRO 13 HD2 0.00 0.06 0.14 -0.04 3.68 3.84 1g1pA1 PRO 13 HD3 -0.00 0.27 0.11 -0.04 3.65 3.98 1g1pA1 ILE 14 H 0.01 0.87 -0.06 -0.55 8.25 8.51 1g1pA1 ILE 14 HA 0.00 0.11 0.58 -0.75 4.18 4.12 1g1pA1 ILE 14 HB 0.01 -0.06 -0.17 -0.04 1.89 1.62 1g1pA1 ILE 14 HG12 0.00 0.10 -0.17 -0.04 1.49 1.39 1g1pA1 ILE 14 HG13 0.01 -0.14 -0.55 -0.04 1.21 0.49 1g1pA1 ILE 14 HG23 0.00 0.05 -0.06 -0.04 0.93 0.89 1g1pA1 ILE 14 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.74 1g1pA1 LEU 15 H 0.00 0.18 0.07 -0.55 8.37 8.07 1g1pA1 LEU 15 HA 0.00 0.11 0.70 -0.75 4.35 4.41 1g1pA1 LEU 15 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 1g1pA1 LEU 15 HB3 0.00 0.01 0.03 -0.04 1.64 1.64 1g1pA1 LEU 15 HG 0.00 -0.02 -0.05 -0.04 1.64 1.53 1g1pA1 LEU 15 HD13 0.00 0.01 -0.01 -0.04 0.93 0.88 1g1pA1 LEU 15 HD23 0.00 0.01 -0.11 -0.04 0.89 0.76 1g1pA1 LYS 16 H 0.00 0.14 0.18 -0.55 8.42 8.19 1g1pA1 LYS 16 HA 0.00 0.02 0.37 -0.75 4.32 3.96 1g1pA1 LYS 16 HB2 0.00 0.15 0.27 -0.04 1.87 2.25 1g1pA1 LYS 16 HB3 0.00 -0.01 0.17 -0.04 1.79 1.91 1g1pA1 LYS 16 HG2 0.00 0.01 0.03 -0.04 1.46 1.45 1g1pA1 LYS 16 HG3 0.00 -0.08 -0.23 -0.04 1.46 1.11 1g1pA1 LYS 16 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 1g1pA1 LYS 16 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1g1pA1 LYS 16 HE2 0.00 0.04 0.01 -0.04 2.99 3.01 1g1pA1 LYS 16 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1g1pA1 ASN 17 H 0.00 0.64 0.23 -0.55 8.53 8.85 1g1pA1 ASN 17 HA 0.00 0.10 0.42 -0.75 4.76 4.53 1g1pA1 ASN 17 HB2 0.01 0.11 -0.51 -0.04 2.88 2.45 1g1pA1 ASN 17 HB3 0.01 0.09 -0.15 -0.04 2.79 2.69 1g1pA1 ASN 17 HD21 0.01 0.06 -0.06 -0.04 7.03 6.99 1g1pA1 ASN 17 HD22 0.01 0.00 -0.01 -0.04 7.74 7.70 1g1pA1 GLY 18 H 0.01 0.09 0.15 -0.55 8.43 8.14 1g1pA1 GLY 18 HA2 0.02 0.04 0.41 -0.51 4.01 3.97 1g1pA1 GLY 18 HA3 0.01 0.19 0.87 -0.51 4.01 4.58 1g1pA1 LEU 19 H 0.00 0.01 0.03 -0.55 8.37 7.88 1g1pA1 LEU 19 HA -0.00 0.20 0.30 -0.75 4.35 4.09 1g1pA1 LEU 19 HB2 -0.00 -0.06 0.18 -0.04 1.64 1.72 1g1pA1 LEU 19 HB3 -0.01 0.10 0.01 -0.04 1.64 1.70 1g1pA1 LEU 19 HG 0.00 -0.18 -0.01 -0.04 1.64 1.42 1g1pA1 LEU 19 HD13 -0.00 0.04 -0.00 -0.04 0.93 0.92 1g1pA1 LEU 19 HD23 -0.00 0.05 -0.28 -0.04 0.89 0.61 1g1pA1 CYS 20 H -0.01 0.43 0.21 -0.55 8.50 8.58 1g1pA1 CYS 20 HA -0.03 0.06 0.59 -0.75 4.58 4.45 1g1pA1 CYS 20 HB2 -0.03 0.08 -0.29 -0.04 2.97 2.68 1g1pA1 CYS 20 HB3 -0.06 -0.09 -0.16 -0.04 2.97 2.62 1g1pA1 CYS 21 H -0.05 0.56 0.29 -0.55 8.50 8.75 1g1pA1 CYS 21 HA -0.03 0.12 0.48 -0.75 4.58 4.40 1g1pA1 CYS 21 HB2 -0.05 0.01 0.16 -0.04 2.97 3.05 1g1pA1 CYS 21 HB3 -0.04 0.01 -0.02 -0.04 2.97 2.88 1g1pA1 SER 22 H -0.08 0.08 -0.13 -0.55 8.46 7.78 1g1pA1 SER 22 HA -0.05 0.15 0.66 -0.75 4.49 4.50 1g1pA1 SER 22 HB2 -0.10 -0.04 0.18 -0.04 3.95 3.95 1g1pA1 SER 22 HB3 -0.12 -0.05 0.03 -0.04 3.93 3.75 1g1pA1 GLY 23 H -0.04 0.31 -0.84 -0.55 8.43 7.32 1g1pA1 GLY 23 HA2 -0.02 0.09 0.28 -0.51 4.01 3.85 1g1pA1 GLY 23 HA3 -0.02 0.08 0.29 -0.51 4.01 3.85 1g1pA1 ALA 24 H -0.02 0.38 -0.25 -0.55 8.40 7.97 1g1pA1 ALA 24 HA -0.00 0.13 0.21 -0.75 4.34 3.93 1g1pA1 ALA 24 HB3 0.01 -0.01 -0.19 -0.04 1.41 1.18 1g1pA1 CYS 25 H 0.01 0.34 0.20 -0.55 8.50 8.50 1g1pA1 CYS 25 HA 0.02 0.15 0.86 -0.75 4.58 4.86 1g1pA1 CYS 25 HB2 0.01 0.17 -0.05 -0.04 2.97 3.07 1g1pA1 CYS 25 HB3 0.02 0.02 0.11 -0.04 2.97 3.08 1g1pA1 VAL 26 H 0.04 0.84 0.07 -0.55 8.24 8.64 1g1pA1 VAL 26 HA 0.03 0.16 0.60 -0.75 4.13 4.16 1g1pA1 VAL 26 HB 0.03 0.03 -0.10 -0.04 2.12 2.04 1g1pA1 VAL 26 HG13 0.06 0.02 -0.05 -0.04 0.97 0.96 1g1pA1 VAL 26 HG23 0.03 0.00 0.11 -0.04 0.95 1.05 1g1pA1 GLY 27 H 0.05 0.15 -0.19 -0.55 8.43 7.89 1g1pA1 GLY 27 HA2 0.06 -0.01 0.34 -0.51 4.01 3.89 1g1pA1 GLY 27 HA3 0.07 0.22 0.77 -0.51 4.01 4.56 1g1pA1 VAL 28 H 0.09 0.36 -0.54 -0.55 8.24 7.61 1g1pA1 VAL 28 HA 0.12 0.17 0.90 -0.75 4.13 4.57 1g1pA1 VAL 28 HB 0.08 0.09 -0.06 -0.04 2.12 2.19 1g1pA1 VAL 28 HG13 0.15 -0.01 -0.16 -0.04 0.97 0.92 1g1pA1 VAL 28 HG23 0.10 0.01 -0.14 -0.04 0.95 0.89 1g1pA1 CYS 29 H 0.01 0.78 0.28 -0.55 8.50 9.01 1g1pA1 CYS 29 HA -0.01 0.13 0.67 -0.75 4.58 4.62 1g1pA1 CYS 29 HB2 -0.11 -0.05 -0.27 -0.04 2.97 2.50 1g1pA1 CYS 29 HB3 -0.11 0.03 -0.27 -0.04 2.97 2.58 1g1pA1 ALA 30 H -0.01 0.82 0.10 -0.55 8.40 8.76 1g1pA1 ALA 30 HA 0.06 0.13 0.73 -0.75 4.34 4.50 1g1pA1 ALA 30 HB3 0.06 -0.01 -0.06 -0.04 1.41 1.36 1g1pA1 ASP 31 H 0.03 0.58 0.29 -0.55 8.40 8.76 1g1pA1 ASP 31 HA -0.02 0.38 0.78 -0.75 4.63 5.01 1g1pA1 ASP 31 HB2 -0.00 0.05 0.11 -0.04 2.71 2.83 1g1pA1 ASP 31 HB3 -0.05 0.03 -0.09 -0.04 2.70 2.54 1g1pA1 LEU 32 H -0.00 0.98 0.10 -0.55 8.37 8.90 1g1pA1 LEU 32 HA 0.01 0.12 0.16 -0.75 4.35 3.89 1g1pA1 LEU 32 HB2 0.01 0.08 -0.03 -0.04 1.64 1.66 1g1pA1 LEU 32 HB3 0.00 0.02 0.02 -0.04 1.64 1.64 1g1pA1 LEU 32 HG 0.01 -0.00 0.05 -0.04 1.64 1.66 1g1pA1 LEU 32 HD13 0.01 0.00 0.06 -0.04 0.93 0.96 1g1pA1 LEU 32 HD23 0.01 0.00 0.01 -0.04 0.89 0.87