============================================================================= 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 -9.315 -1.755 -4.442 -99.200 -91.000 PHE 8 1.000 2.076 -5.914 -6.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1pA4 ASP 1 HA 0.01 -0.06 0.14 -0.75 4.63 3.96 1g1pA4 ASP 1 HB2 0.01 -0.03 0.04 -0.04 2.71 2.69 1g1pA4 ASP 1 HB3 0.01 -0.07 0.07 -0.04 2.70 2.66 1g1pA4 ASP 2 H 0.00 -0.02 0.09 -0.55 8.40 7.92 1g1pA4 ASP 2 HA 0.00 0.10 0.61 -0.75 4.63 4.59 1g1pA4 ASP 2 HB2 0.00 -0.03 0.11 -0.04 2.71 2.76 1g1pA4 ASP 2 HB3 0.00 -0.08 0.11 -0.04 2.70 2.69 1g1pA4 CYS 3 H -0.00 -0.03 -0.03 -0.55 8.50 7.89 1g1pA4 CYS 3 HA -0.01 0.23 0.69 -0.75 4.58 4.74 1g1pA4 CYS 3 HB2 -0.01 -0.03 0.16 -0.04 2.97 3.05 1g1pA4 CYS 3 HB3 -0.01 0.01 -0.05 -0.04 2.97 2.89 1g1pA4 ILE 4 H -0.02 0.43 0.19 -0.55 8.25 8.31 1g1pA4 ILE 4 HA -0.00 0.28 0.76 -0.75 4.18 4.46 1g1pA4 ILE 4 HB -0.03 -0.12 -0.23 -0.04 1.89 1.47 1g1pA4 ILE 4 HG12 -0.00 0.10 -0.19 -0.04 1.49 1.36 1g1pA4 ILE 4 HG13 -0.01 0.04 -0.36 -0.04 1.21 0.83 1g1pA4 ILE 4 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.85 1g1pA4 ILE 4 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1g1pA4 LYS 5 H 0.00 0.20 0.01 -0.55 8.42 8.08 1g1pA4 LYS 5 HA 0.00 0.11 0.04 -0.75 4.32 3.72 1g1pA4 LYS 5 HB2 0.02 0.08 0.04 -0.04 1.87 1.97 1g1pA4 LYS 5 HB3 0.03 -0.04 0.05 -0.04 1.79 1.78 1g1pA4 LYS 5 HG2 0.05 0.01 -0.01 -0.04 1.46 1.46 1g1pA4 LYS 5 HG3 0.03 0.01 -0.01 -0.04 1.46 1.45 1g1pA4 LYS 5 HD2 0.04 0.01 -0.03 -0.04 1.69 1.67 1g1pA4 LYS 5 HD3 0.06 0.02 -0.16 -0.04 1.68 1.56 1g1pA4 LYS 5 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 1g1pA4 LYS 5 HE3 0.05 0.01 -0.04 -0.04 2.99 2.97 1g1pA4 TYR 7 H -0.49 0.55 0.14 -0.55 8.29 7.94 1g1pA4 TYR 7 HA -0.00 0.09 0.33 -0.75 4.56 4.22 1g1pA4 TYR 7 HB2 0.01 -0.08 0.09 -0.04 3.06 3.05 1g1pA4 TYR 7 HB3 0.01 -0.05 0.15 -0.04 2.98 3.06 1g1pA4 TYR 7 HD2 0.00 -0.05 0.05 -0.04 7.15 7.12 1g1pA4 TYR 7 HE2 -0.00 -0.03 0.02 -0.04 6.85 6.79 1g1pA4 GLY 8 H -0.03 0.42 -1.46 -0.55 8.43 6.81 1g1pA4 GLY 8 HA2 0.09 0.14 0.77 -0.51 4.01 4.50 1g1pA4 GLY 8 HA3 0.04 -0.00 0.25 -0.51 4.01 3.79 1g1pA4 PHE 9 H 0.18 0.11 0.17 -0.55 8.34 8.25 1g1pA4 PHE 9 HA -0.00 0.13 0.78 -0.75 4.62 4.77 1g1pA4 PHE 9 HB2 0.01 -0.04 0.12 -0.04 3.15 3.19 1g1pA4 PHE 9 HB3 0.00 -0.03 0.07 -0.04 3.06 3.06 1g1pA4 PHE 9 HD2 0.01 -0.06 -0.08 -0.04 7.28 7.10 1g1pA4 PHE 9 HE2 0.00 -0.05 0.01 -0.04 7.38 7.30 1g1pA4 PHE 9 HZ 0.00 -0.06 0.04 -0.04 7.32 7.26 1g1pA4 CYS 10 H -0.78 0.80 0.39 -0.55 8.50 8.36 1g1pA4 CYS 10 HA -0.01 0.13 0.75 -0.75 4.58 4.69 1g1pA4 CYS 10 HB2 -0.09 0.05 0.09 -0.04 2.97 2.98 1g1pA4 CYS 10 HB3 -0.10 0.02 -0.25 -0.04 2.97 2.60 1g1pA4 SER 11 H -0.04 0.88 0.33 -0.55 8.46 9.08 1g1pA4 SER 11 HA -0.03 0.04 0.40 -0.75 4.49 4.15 1g1pA4 SER 11 HB2 0.05 -0.06 0.05 -0.04 3.95 3.94 1g1pA4 SER 11 HB3 0.11 0.16 0.03 -0.04 3.93 4.19 1g1pA4 LEU 12 H 0.01 0.23 0.01 -0.55 8.37 8.07 1g1pA4 LEU 12 HA -0.01 0.25 0.94 -0.75 4.35 4.78 1g1pA4 LEU 12 HB2 -0.01 -0.05 0.06 -0.04 1.64 1.61 1g1pA4 LEU 12 HB3 0.00 -0.04 0.19 -0.04 1.64 1.75 1g1pA4 LEU 12 HG -0.00 -0.05 0.03 -0.04 1.64 1.57 1g1pA4 LEU 12 HD13 -0.00 0.04 -0.11 -0.04 0.93 0.82 1g1pA4 LEU 12 HD23 -0.01 0.01 0.10 -0.04 0.89 0.95 1g1pA4 PRO 13 HA 0.02 0.04 0.67 -0.51 4.44 4.65 1g1pA4 PRO 13 HB2 0.02 0.04 0.03 -0.04 2.28 2.33 1g1pA4 PRO 13 HB3 0.03 -0.02 0.05 -0.04 2.02 2.04 1g1pA4 PRO 13 HG2 0.01 0.18 0.09 -0.04 2.03 2.27 1g1pA4 PRO 13 HG3 0.02 0.03 -0.02 -0.04 2.03 2.02 1g1pA4 PRO 13 HD2 -0.00 0.16 0.19 -0.04 3.68 3.99 1g1pA4 PRO 13 HD3 0.01 0.02 -0.28 -0.04 3.65 3.37 1g1pA4 ILE 14 H 0.01 0.06 0.16 -0.55 8.25 7.94 1g1pA4 ILE 14 HA 0.00 0.18 0.49 -0.75 4.18 4.09 1g1pA4 ILE 14 HB 0.00 0.02 -0.00 -0.04 1.89 1.88 1g1pA4 ILE 14 HG12 0.01 -0.06 0.14 -0.04 1.49 1.54 1g1pA4 ILE 14 HG13 0.01 0.02 -0.01 -0.04 1.21 1.19 1g1pA4 ILE 14 HG23 0.01 0.02 -0.04 -0.04 0.93 0.88 1g1pA4 ILE 14 HD13 0.01 0.00 0.01 -0.04 0.88 0.85 1g1pA4 LEU 15 H 0.01 -0.01 0.04 -0.55 8.37 7.86 1g1pA4 LEU 15 HA 0.00 0.04 0.10 -0.75 4.35 3.74 1g1pA4 LEU 15 HB2 0.01 0.02 0.06 -0.04 1.64 1.69 1g1pA4 LEU 15 HB3 0.00 0.02 0.02 -0.04 1.64 1.64 1g1pA4 LEU 15 HG 0.01 -0.11 0.10 -0.04 1.64 1.60 1g1pA4 LEU 15 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 1g1pA4 LEU 15 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1g1pA4 LYS 16 H 0.01 0.58 -0.10 -0.55 8.42 8.34 1g1pA4 LYS 16 HA 0.00 0.14 0.41 -0.75 4.32 4.12 1g1pA4 LYS 16 HB2 0.01 -0.06 -0.02 -0.04 1.87 1.75 1g1pA4 LYS 16 HB3 0.00 0.11 0.03 -0.04 1.79 1.89 1g1pA4 LYS 16 HG2 0.00 0.06 0.09 -0.04 1.46 1.57 1g1pA4 LYS 16 HG3 0.00 -0.13 -0.27 -0.04 1.46 1.03 1g1pA4 LYS 16 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 1g1pA4 LYS 16 HD3 0.00 0.11 0.00 -0.04 1.68 1.76 1g1pA4 LYS 16 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1g1pA4 LYS 16 HE3 0.00 -0.06 -0.04 -0.04 2.99 2.85 1g1pA4 ASN 17 H 0.00 0.55 0.21 -0.55 8.53 8.74 1g1pA4 ASN 17 HA -0.00 0.14 0.64 -0.75 4.76 4.79 1g1pA4 ASN 17 HB2 -0.00 -0.07 0.12 -0.04 2.88 2.89 1g1pA4 ASN 17 HB3 0.00 0.24 -0.07 -0.04 2.79 2.92 1g1pA4 ASN 17 HD21 0.00 0.48 -0.19 -0.04 7.03 7.28 1g1pA4 ASN 17 HD22 0.00 -0.08 -0.06 -0.04 7.74 7.56 1g1pA4 GLY 18 H -0.01 0.84 0.40 -0.55 8.43 9.12 1g1pA4 GLY 18 HA2 -0.01 0.00 0.36 -0.51 4.01 3.85 1g1pA4 GLY 18 HA3 -0.01 0.17 0.43 -0.51 4.01 4.09 1g1pA4 LEU 19 H -0.01 0.23 0.16 -0.55 8.37 8.21 1g1pA4 LEU 19 HA -0.02 0.19 0.73 -0.75 4.35 4.49 1g1pA4 LEU 19 HB2 -0.02 0.03 0.11 -0.04 1.64 1.72 1g1pA4 LEU 19 HB3 -0.03 -0.02 0.30 -0.04 1.64 1.84 1g1pA4 LEU 19 HG -0.02 -0.00 0.05 -0.04 1.64 1.62 1g1pA4 LEU 19 HD13 -0.03 0.05 0.14 -0.04 0.93 1.05 1g1pA4 LEU 19 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.63 1g1pA4 CYS 20 H -0.04 0.31 0.20 -0.55 8.50 8.42 1g1pA4 CYS 20 HA -0.03 0.13 0.77 -0.75 4.58 4.70 1g1pA4 CYS 20 HB2 -0.07 0.05 -0.23 -0.04 2.97 2.67 1g1pA4 CYS 20 HB3 -0.07 -0.04 -0.10 -0.04 2.97 2.71 1g1pA4 CYS 21 H -0.03 0.42 0.24 -0.55 8.50 8.58 1g1pA4 CYS 21 HA -0.02 0.12 0.40 -0.75 4.58 4.34 1g1pA4 CYS 21 HB2 -0.01 -0.04 0.12 -0.04 2.97 3.00 1g1pA4 CYS 21 HB3 -0.01 0.04 0.01 -0.04 2.97 2.97 1g1pA4 SER 22 H -0.05 0.08 -0.16 -0.55 8.46 7.79 1g1pA4 SER 22 HA -0.03 0.14 0.59 -0.75 4.49 4.43 1g1pA4 SER 22 HB2 -0.06 -0.02 -0.06 -0.04 3.95 3.76 1g1pA4 SER 22 HB3 -0.04 -0.04 -0.04 -0.04 3.93 3.76 1g1pA4 GLY 23 H -0.05 0.26 -0.87 -0.55 8.43 7.22 1g1pA4 GLY 23 HA2 -0.04 0.08 0.32 -0.51 4.01 3.86 1g1pA4 GLY 23 HA3 -0.04 0.10 0.46 -0.51 4.01 4.02 1g1pA4 ALA 24 H -0.07 0.45 0.01 -0.55 8.40 8.25 1g1pA4 ALA 24 HA -0.06 0.02 -0.04 -0.75 4.34 3.51 1g1pA4 ALA 24 HB3 -0.05 0.00 -0.21 -0.04 1.41 1.11 1g1pA4 CYS 25 H -0.07 0.18 0.14 -0.55 8.50 8.20 1g1pA4 CYS 25 HA -0.14 0.12 0.59 -0.75 4.58 4.40 1g1pA4 CYS 25 HB2 -0.09 0.06 0.04 -0.04 2.97 2.93 1g1pA4 CYS 25 HB3 -0.08 0.01 0.09 -0.04 2.97 2.95 1g1pA4 VAL 26 H -0.15 0.88 0.07 -0.55 8.24 8.49 1g1pA4 VAL 26 HA -0.08 0.14 0.64 -0.75 4.13 4.07 1g1pA4 VAL 26 HB -0.06 0.00 -0.17 -0.04 2.12 1.85 1g1pA4 VAL 26 HG13 -0.06 0.00 -0.03 -0.04 0.97 0.84 1g1pA4 VAL 26 HG23 -0.03 -0.01 0.08 -0.04 0.95 0.95 1g1pA4 GLY 27 H -0.21 0.12 -0.28 -0.55 8.43 7.51 1g1pA4 GLY 27 HA2 -0.44 0.06 0.36 -0.51 4.01 3.47 1g1pA4 GLY 27 HA3 -0.26 0.17 0.76 -0.51 4.01 4.17 1g1pA4 VAL 28 H -0.20 0.38 -0.50 -0.55 8.24 7.37 1g1pA4 VAL 28 HA -0.29 0.21 0.87 -0.75 4.13 4.16 1g1pA4 VAL 28 HB -0.01 0.08 -0.08 -0.04 2.12 2.07 1g1pA4 VAL 28 HG13 0.12 -0.01 -0.16 -0.04 0.97 0.87 1g1pA4 VAL 28 HG23 0.01 0.00 -0.11 -0.04 0.95 0.81 1g1pA4 CYS 29 H -0.16 0.74 0.28 -0.55 8.50 8.82 1g1pA4 CYS 29 HA -0.18 0.16 0.89 -0.75 4.58 4.70 1g1pA4 CYS 29 HB2 -0.14 0.16 0.07 -0.04 2.97 3.02 1g1pA4 CYS 29 HB3 -0.19 -0.03 -0.37 -0.04 2.97 2.34 1g1pA4 ALA 30 H -0.20 0.87 0.13 -0.55 8.40 8.65 1g1pA4 ALA 30 HA -0.73 0.06 0.60 -0.75 4.34 3.52 1g1pA4 ALA 30 HB3 -0.10 0.01 0.00 -0.04 1.41 1.29 1g1pA4 ASP 31 H -0.05 0.62 0.33 -0.55 8.40 8.75 1g1pA4 ASP 31 HA -0.06 0.14 0.61 -0.75 4.63 4.56 1g1pA4 ASP 31 HB2 -0.01 0.03 0.16 -0.04 2.71 2.84 1g1pA4 ASP 31 HB3 -0.03 0.07 0.16 -0.04 2.70 2.86 1g1pA4 LEU 32 H -0.02 0.83 0.06 -0.55 8.37 8.70 1g1pA4 LEU 32 HA -0.01 0.16 0.39 -0.75 4.35 4.14 1g1pA4 LEU 32 HB2 -0.03 0.07 -0.36 -0.04 1.64 1.28 1g1pA4 LEU 32 HB3 -0.03 -0.01 -0.07 -0.04 1.64 1.49 1g1pA4 LEU 32 HG -0.01 -0.00 0.02 -0.04 1.64 1.60 1g1pA4 LEU 32 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1g1pA4 LEU 32 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.76