============================================================================= 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 -9.134 -2.456 -4.403 -99.200 -91.000 PHE 8 1.000 0.091 -3.666 -9.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1pA13 ASP 1 HA -0.00 -0.05 0.15 -0.75 4.63 3.97 1g1pA13 ASP 1 HB2 -0.00 0.01 0.14 -0.04 2.71 2.81 1g1pA13 ASP 1 HB3 -0.00 -0.03 0.05 -0.04 2.70 2.68 1g1pA13 ASP 2 H -0.00 0.71 0.31 -0.55 8.40 8.87 1g1pA13 ASP 2 HA -0.00 0.12 0.49 -0.75 4.63 4.49 1g1pA13 ASP 2 HB2 -0.00 -0.05 0.00 -0.04 2.71 2.61 1g1pA13 ASP 2 HB3 -0.00 -0.02 0.08 -0.04 2.70 2.72 1g1pA13 CYS 3 H -0.01 0.64 0.30 -0.55 8.50 8.89 1g1pA13 CYS 3 HA -0.01 0.03 0.50 -0.75 4.58 4.35 1g1pA13 CYS 3 HB2 -0.02 -0.06 -0.16 -0.04 2.97 2.68 1g1pA13 CYS 3 HB3 -0.01 0.13 -0.09 -0.04 2.97 2.95 1g1pA13 ILE 4 H -0.02 0.72 0.47 -0.55 8.25 8.87 1g1pA13 ILE 4 HA -0.01 0.13 0.76 -0.75 4.18 4.31 1g1pA13 ILE 4 HB -0.02 -0.07 -0.03 -0.04 1.89 1.73 1g1pA13 ILE 4 HG12 -0.00 -0.03 -0.04 -0.04 1.49 1.38 1g1pA13 ILE 4 HG13 0.01 -0.03 -0.11 -0.04 1.21 1.03 1g1pA13 ILE 4 HG23 -0.01 0.07 -0.16 -0.04 0.93 0.78 1g1pA13 ILE 4 HD13 0.01 0.04 -0.03 -0.04 0.88 0.87 1g1pA13 LYS 5 H -0.03 0.15 0.12 -0.55 8.42 8.10 1g1pA13 LYS 5 HA -0.03 0.14 0.16 -0.75 4.32 3.83 1g1pA13 LYS 5 HB2 -0.02 0.06 0.10 -0.04 1.87 1.97 1g1pA13 LYS 5 HB3 -0.05 -0.03 0.09 -0.04 1.79 1.75 1g1pA13 LYS 5 HG2 -0.02 0.02 -0.00 -0.04 1.46 1.42 1g1pA13 LYS 5 HG3 -0.02 0.03 0.03 -0.04 1.46 1.46 1g1pA13 LYS 5 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1g1pA13 LYS 5 HD3 -0.03 -0.00 -0.05 -0.04 1.68 1.56 1g1pA13 LYS 5 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1g1pA13 LYS 5 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1g1pA13 TYR 7 H -0.59 0.48 0.07 -0.55 8.29 7.70 1g1pA13 TYR 7 HA -0.09 0.06 0.35 -0.75 4.56 4.12 1g1pA13 TYR 7 HB2 -0.07 -0.07 0.09 -0.04 3.06 2.97 1g1pA13 TYR 7 HB3 -0.09 -0.05 0.15 -0.04 2.98 2.96 1g1pA13 TYR 7 HD2 -0.04 -0.04 0.05 -0.04 7.15 7.08 1g1pA13 TYR 7 HE2 -0.02 -0.03 0.01 -0.04 6.85 6.77 1g1pA13 GLY 8 H -0.15 0.45 -0.30 -0.55 8.43 7.88 1g1pA13 GLY 8 HA2 -0.38 0.17 0.76 -0.51 4.01 4.04 1g1pA13 GLY 8 HA3 -0.14 -0.02 0.31 -0.51 4.01 3.64 1g1pA13 PHE 9 H -0.30 0.13 0.16 -0.55 8.34 7.78 1g1pA13 PHE 9 HA 0.00 0.14 0.64 -0.75 4.62 4.66 1g1pA13 PHE 9 HB2 0.00 -0.02 0.10 -0.04 3.15 3.19 1g1pA13 PHE 9 HB3 0.00 0.07 0.01 -0.04 3.06 3.10 1g1pA13 PHE 9 HD2 0.01 0.02 -0.01 -0.04 7.28 7.26 1g1pA13 PHE 9 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1g1pA13 PHE 9 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 1g1pA13 CYS 10 H 0.12 0.78 0.22 -0.55 8.50 9.06 1g1pA13 CYS 10 HA 0.05 0.13 0.81 -0.75 4.58 4.82 1g1pA13 CYS 10 HB2 0.01 0.01 -0.05 -0.04 2.97 2.90 1g1pA13 CYS 10 HB3 -0.00 -0.03 -0.16 -0.04 2.97 2.74 1g1pA13 SER 11 H 0.07 0.75 0.14 -0.55 8.46 8.87 1g1pA13 SER 11 HA 0.02 0.10 0.44 -0.75 4.49 4.30 1g1pA13 SER 11 HB2 0.01 0.07 0.12 -0.04 3.95 4.10 1g1pA13 SER 11 HB3 0.02 0.05 0.05 -0.04 3.93 4.00 1g1pA13 LEU 12 H 0.01 0.82 0.29 -0.55 8.37 8.94 1g1pA13 LEU 12 HA 0.02 0.09 0.36 -0.75 4.35 4.06 1g1pA13 LEU 12 HB2 0.01 0.13 -0.31 -0.04 1.64 1.43 1g1pA13 LEU 12 HB3 0.01 0.05 0.03 -0.04 1.64 1.69 1g1pA13 LEU 12 HG 0.02 -0.14 -0.42 -0.04 1.64 1.05 1g1pA13 LEU 12 HD13 0.01 -0.01 -0.31 -0.04 0.93 0.58 1g1pA13 LEU 12 HD23 0.02 0.03 0.08 -0.04 0.89 0.98 1g1pA13 PRO 13 HA -0.00 0.04 0.64 -0.51 4.44 4.61 1g1pA13 PRO 13 HB2 0.00 -0.00 0.16 -0.04 2.28 2.40 1g1pA13 PRO 13 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 1g1pA13 PRO 13 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 1g1pA13 PRO 13 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 1g1pA13 PRO 13 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 1g1pA13 PRO 13 HD3 0.01 0.12 0.07 -0.04 3.65 3.80 1g1pA13 ILE 14 H -0.00 0.11 0.20 -0.55 8.25 8.00 1g1pA13 ILE 14 HA 0.00 0.25 -0.05 -0.75 4.18 3.63 1g1pA13 ILE 14 HB 0.00 0.04 0.16 -0.04 1.89 2.05 1g1pA13 ILE 14 HG12 0.00 -0.04 0.01 -0.04 1.49 1.43 1g1pA13 ILE 14 HG13 0.00 0.01 -0.15 -0.04 1.21 1.03 1g1pA13 ILE 14 HG23 -0.00 -0.02 0.16 -0.04 0.93 1.03 1g1pA13 ILE 14 HD13 0.00 0.02 -0.11 -0.04 0.88 0.75 1g1pA13 LEU 15 H 0.00 0.56 0.23 -0.55 8.37 8.62 1g1pA13 LEU 15 HA 0.00 0.03 0.45 -0.75 4.35 4.08 1g1pA13 LEU 15 HB2 0.00 -0.04 0.07 -0.04 1.64 1.63 1g1pA13 LEU 15 HB3 0.00 -0.03 0.03 -0.04 1.64 1.60 1g1pA13 LEU 15 HG -0.00 0.08 -0.29 -0.04 1.64 1.39 1g1pA13 LEU 15 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1g1pA13 LEU 15 HD23 -0.00 -0.00 0.10 -0.04 0.89 0.94 1g1pA13 LYS 16 H 0.00 0.34 0.28 -0.55 8.42 8.49 1g1pA13 LYS 16 HA 0.00 0.19 0.87 -0.75 4.32 4.63 1g1pA13 LYS 16 HB2 0.00 -0.00 0.03 -0.04 1.87 1.86 1g1pA13 LYS 16 HB3 0.00 0.07 0.09 -0.04 1.79 1.91 1g1pA13 LYS 16 HG2 0.00 0.04 0.02 -0.04 1.46 1.49 1g1pA13 LYS 16 HG3 0.00 -0.05 0.03 -0.04 1.46 1.40 1g1pA13 LYS 16 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1g1pA13 LYS 16 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1g1pA13 LYS 16 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 1g1pA13 LYS 16 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.93 1g1pA13 ASN 17 H 0.00 0.73 0.30 -0.55 8.53 9.02 1g1pA13 ASN 17 HA 0.01 0.03 0.07 -0.75 4.76 4.11 1g1pA13 ASN 17 HB2 0.01 0.02 -0.14 -0.04 2.88 2.73 1g1pA13 ASN 17 HB3 0.00 0.12 -0.08 -0.04 2.79 2.79 1g1pA13 ASN 17 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.92 1g1pA13 ASN 17 HD22 0.02 0.43 -0.07 -0.04 7.74 8.07 1g1pA13 GLY 18 H 0.01 0.09 -0.08 -0.55 8.43 7.91 1g1pA13 GLY 18 HA2 0.00 0.20 0.73 -0.51 4.01 4.43 1g1pA13 GLY 18 HA3 0.00 0.00 0.26 -0.51 4.01 3.77 1g1pA13 LEU 19 H -0.01 0.33 0.26 -0.55 8.37 8.41 1g1pA13 LEU 19 HA -0.01 0.18 0.72 -0.75 4.35 4.48 1g1pA13 LEU 19 HB2 -0.01 0.00 0.03 -0.04 1.64 1.62 1g1pA13 LEU 19 HB3 -0.01 0.09 0.07 -0.04 1.64 1.74 1g1pA13 LEU 19 HG -0.01 0.03 -0.01 -0.04 1.64 1.61 1g1pA13 LEU 19 HD13 -0.01 0.05 0.00 -0.04 0.93 0.93 1g1pA13 LEU 19 HD23 -0.00 -0.00 -0.20 -0.04 0.89 0.65 1g1pA13 CYS 20 H -0.02 0.27 0.02 -0.55 8.50 8.22 1g1pA13 CYS 20 HA -0.04 0.11 0.81 -0.75 4.58 4.71 1g1pA13 CYS 20 HB2 -0.05 0.01 -0.39 -0.04 2.97 2.50 1g1pA13 CYS 20 HB3 -0.08 -0.02 -0.10 -0.04 2.97 2.73 1g1pA13 CYS 21 H -0.04 0.78 0.29 -0.55 8.50 8.98 1g1pA13 CYS 21 HA -0.02 0.10 0.26 -0.75 4.58 4.17 1g1pA13 CYS 21 HB2 -0.03 -0.06 0.06 -0.04 2.97 2.90 1g1pA13 CYS 21 HB3 -0.02 0.03 0.00 -0.04 2.97 2.94 1g1pA13 SER 22 H -0.06 0.09 -0.11 -0.55 8.46 7.83 1g1pA13 SER 22 HA -0.03 0.16 0.64 -0.75 4.49 4.50 1g1pA13 SER 22 HB2 -0.05 -0.03 0.13 -0.04 3.95 3.95 1g1pA13 SER 22 HB3 -0.04 -0.04 0.03 -0.04 3.93 3.84 1g1pA13 GLY 23 H -0.04 0.35 -0.74 -0.55 8.43 7.45 1g1pA13 GLY 23 HA2 -0.02 0.07 0.28 -0.51 4.01 3.82 1g1pA13 GLY 23 HA3 -0.02 0.12 0.37 -0.51 4.01 3.97 1g1pA13 ALA 24 H -0.06 0.39 -0.38 -0.55 8.40 7.80 1g1pA13 ALA 24 HA -0.03 0.19 0.61 -0.75 4.34 4.36 1g1pA13 ALA 24 HB3 -0.03 -0.01 -0.33 -0.04 1.41 1.00 1g1pA13 CYS 25 H -0.02 0.46 0.21 -0.55 8.50 8.61 1g1pA13 CYS 25 HA -0.04 0.12 0.73 -0.75 4.58 4.63 1g1pA13 CYS 25 HB2 -0.02 -0.03 -0.08 -0.04 2.97 2.80 1g1pA13 CYS 25 HB3 -0.01 0.04 0.08 -0.04 2.97 3.04 1g1pA13 VAL 26 H -0.01 0.88 0.05 -0.55 8.24 8.61 1g1pA13 VAL 26 HA 0.01 0.11 0.45 -0.75 4.13 3.95 1g1pA13 VAL 26 HB 0.00 0.06 -0.11 -0.04 2.12 2.03 1g1pA13 VAL 26 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.82 1g1pA13 VAL 26 HG23 0.02 -0.00 0.09 -0.04 0.95 1.02 1g1pA13 GLY 27 H 0.02 0.15 -0.07 -0.55 8.43 7.99 1g1pA13 GLY 27 HA2 0.05 0.06 0.38 -0.51 4.01 3.99 1g1pA13 GLY 27 HA3 0.06 0.18 0.75 -0.51 4.01 4.50 1g1pA13 VAL 28 H 0.06 0.39 -0.51 -0.55 8.24 7.62 1g1pA13 VAL 28 HA 0.04 0.16 0.88 -0.75 4.13 4.46 1g1pA13 VAL 28 HB -0.02 0.07 -0.02 -0.04 2.12 2.11 1g1pA13 VAL 28 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.83 1g1pA13 VAL 28 HG23 0.09 0.01 -0.14 -0.04 0.95 0.87 1g1pA13 CYS 29 H -0.12 0.72 0.33 -0.55 8.50 8.88 1g1pA13 CYS 29 HA -0.12 0.12 0.83 -0.75 4.58 4.66 1g1pA13 CYS 29 HB2 -0.20 0.04 -0.41 -0.04 2.97 2.37 1g1pA13 CYS 29 HB3 -0.17 0.01 -0.14 -0.04 2.97 2.62 1g1pA13 ALA 30 H -0.18 0.76 0.07 -0.55 8.40 8.50 1g1pA13 ALA 30 HA -0.77 0.08 0.54 -0.75 4.34 3.43 1g1pA13 ALA 30 HB3 -0.07 0.02 -0.05 -0.04 1.41 1.27 1g1pA13 ASP 31 H -0.04 0.67 0.30 -0.55 8.40 8.79 1g1pA13 ASP 31 HA -0.04 0.14 0.53 -0.75 4.63 4.51 1g1pA13 ASP 31 HB2 -0.01 0.09 0.18 -0.04 2.71 2.93 1g1pA13 ASP 31 HB3 -0.03 0.09 0.11 -0.04 2.70 2.82 1g1pA13 LEU 32 H -0.00 0.82 0.07 -0.55 8.37 8.70 1g1pA13 LEU 32 HA 0.01 0.18 0.38 -0.75 4.35 4.17 1g1pA13 LEU 32 HB2 -0.00 0.02 0.05 -0.04 1.64 1.67 1g1pA13 LEU 32 HB3 0.00 0.03 0.07 -0.04 1.64 1.71 1g1pA13 LEU 32 HG -0.01 -0.07 -0.33 -0.04 1.64 1.19 1g1pA13 LEU 32 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.86 1g1pA13 LEU 32 HD23 0.01 0.05 0.03 -0.04 0.89 0.93