============================================================================= 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 -9.765 -1.279 -5.477 -99.200 -91.000 PHE 8 1.000 3.120 -5.011 -6.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1pA3 ASP 1 HA -0.00 -0.11 0.23 -0.75 4.63 3.99 1g1pA3 ASP 1 HB2 -0.00 0.07 0.21 -0.04 2.71 2.95 1g1pA3 ASP 1 HB3 -0.00 -0.13 0.17 -0.04 2.70 2.69 1g1pA3 ASP 2 H -0.00 0.01 0.08 -0.55 8.40 7.94 1g1pA3 ASP 2 HA -0.00 0.15 0.79 -0.75 4.63 4.82 1g1pA3 ASP 2 HB2 -0.00 -0.09 0.22 -0.04 2.71 2.80 1g1pA3 ASP 2 HB3 -0.00 -0.01 0.11 -0.04 2.70 2.76 1g1pA3 CYS 3 H -0.01 0.09 0.17 -0.55 8.50 8.21 1g1pA3 CYS 3 HA -0.02 0.22 0.98 -0.75 4.58 5.01 1g1pA3 CYS 3 HB2 -0.02 0.02 0.13 -0.04 2.97 3.06 1g1pA3 CYS 3 HB3 -0.01 0.05 -0.02 -0.04 2.97 2.94 1g1pA3 ILE 4 H -0.03 0.62 0.27 -0.55 8.25 8.56 1g1pA3 ILE 4 HA -0.01 0.14 0.81 -0.75 4.18 4.38 1g1pA3 ILE 4 HB -0.04 -0.06 -0.17 -0.04 1.89 1.58 1g1pA3 ILE 4 HG12 -0.03 -0.09 -0.20 -0.04 1.49 1.14 1g1pA3 ILE 4 HG13 -0.03 0.04 -0.35 -0.04 1.21 0.83 1g1pA3 ILE 4 HG23 -0.03 0.01 -0.04 -0.04 0.93 0.83 1g1pA3 ILE 4 HD13 -0.06 0.03 -0.32 -0.04 0.88 0.48 1g1pA3 LYS 5 H 0.00 0.15 0.07 -0.55 8.42 8.09 1g1pA3 LYS 5 HA -0.01 0.14 0.06 -0.75 4.32 3.76 1g1pA3 LYS 5 HB2 0.02 0.06 0.07 -0.04 1.87 1.98 1g1pA3 LYS 5 HB3 0.03 -0.04 0.10 -0.04 1.79 1.84 1g1pA3 LYS 5 HG2 0.04 0.02 0.00 -0.04 1.46 1.48 1g1pA3 LYS 5 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 1g1pA3 LYS 5 HD2 0.04 0.01 -0.00 -0.04 1.69 1.70 1g1pA3 LYS 5 HD3 0.06 -0.01 -0.06 -0.04 1.68 1.63 1g1pA3 LYS 5 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 1g1pA3 LYS 5 HE3 0.05 0.02 -0.03 -0.04 2.99 2.99 1g1pA3 TYR 7 H -0.26 0.67 0.21 -0.55 8.29 8.36 1g1pA3 TYR 7 HA 0.03 0.02 0.33 -0.75 4.56 4.19 1g1pA3 TYR 7 HB2 0.02 -0.07 0.01 -0.04 3.06 2.98 1g1pA3 TYR 7 HB3 0.02 -0.03 0.14 -0.04 2.98 3.07 1g1pA3 TYR 7 HD2 0.01 -0.01 0.06 -0.04 7.15 7.17 1g1pA3 TYR 7 HE2 0.01 -0.02 0.03 -0.04 6.85 6.82 1g1pA3 GLY 8 H 0.03 0.54 -0.76 -0.55 8.43 7.69 1g1pA3 GLY 8 HA2 0.11 0.14 0.77 -0.51 4.01 4.52 1g1pA3 GLY 8 HA3 0.06 -0.04 0.32 -0.51 4.01 3.84 1g1pA3 PHE 9 H 0.20 0.09 0.19 -0.55 8.34 8.27 1g1pA3 PHE 9 HA 0.02 0.18 0.70 -0.75 4.62 4.77 1g1pA3 PHE 9 HB2 0.02 -0.02 0.09 -0.04 3.15 3.20 1g1pA3 PHE 9 HB3 0.01 -0.05 0.10 -0.04 3.06 3.08 1g1pA3 PHE 9 HD2 0.01 -0.06 -0.08 -0.04 7.28 7.11 1g1pA3 PHE 9 HE2 0.01 -0.08 -0.00 -0.04 7.38 7.26 1g1pA3 PHE 9 HZ 0.00 -0.07 0.05 -0.04 7.32 7.26 1g1pA3 CYS 10 H -0.93 0.74 0.36 -0.55 8.50 8.13 1g1pA3 CYS 10 HA -0.26 0.12 0.53 -0.75 4.58 4.22 1g1pA3 CYS 10 HB2 -0.16 -0.03 -0.09 -0.04 2.97 2.65 1g1pA3 CYS 10 HB3 -0.13 -0.01 -0.28 -0.04 2.97 2.50 1g1pA3 SER 11 H -0.20 0.25 -0.39 -0.55 8.46 7.58 1g1pA3 SER 11 HA -0.16 -0.02 0.28 -0.75 4.49 3.84 1g1pA3 SER 11 HB2 -0.07 0.00 0.12 -0.04 3.95 3.96 1g1pA3 SER 11 HB3 -0.20 0.03 0.31 -0.04 3.93 4.04 1g1pA3 LEU 12 H -0.08 0.19 0.04 -0.55 8.37 7.97 1g1pA3 LEU 12 HA -0.04 0.21 0.82 -0.75 4.35 4.58 1g1pA3 LEU 12 HB2 -0.00 -0.04 0.00 -0.04 1.64 1.56 1g1pA3 LEU 12 HB3 -0.01 0.15 0.06 -0.04 1.64 1.80 1g1pA3 LEU 12 HG -0.02 0.04 0.03 -0.04 1.64 1.65 1g1pA3 LEU 12 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.83 1g1pA3 LEU 12 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1g1pA3 PRO 13 HA -0.04 0.02 0.19 -0.51 4.44 4.10 1g1pA3 PRO 13 HB2 -0.01 -0.04 -0.77 -0.04 2.28 1.42 1g1pA3 PRO 13 HB3 -0.02 -0.01 -0.38 -0.04 2.02 1.57 1g1pA3 PRO 13 HG2 -0.02 0.05 -0.06 -0.04 2.03 1.97 1g1pA3 PRO 13 HG3 -0.03 0.11 -0.10 -0.04 2.03 1.97 1g1pA3 PRO 13 HD2 -0.02 0.27 0.10 -0.04 3.68 3.99 1g1pA3 PRO 13 HD3 -0.03 0.14 0.20 -0.04 3.65 3.92 1g1pA3 ILE 14 H -0.00 0.14 0.03 -0.55 8.25 7.87 1g1pA3 ILE 14 HA 0.04 0.12 0.27 -0.75 4.18 3.85 1g1pA3 ILE 14 HB 0.02 -0.04 0.08 -0.04 1.89 1.91 1g1pA3 ILE 14 HG12 0.02 -0.00 0.12 -0.04 1.49 1.59 1g1pA3 ILE 14 HG13 0.07 -0.04 0.08 -0.04 1.21 1.27 1g1pA3 ILE 14 HG23 0.04 0.00 -0.04 -0.04 0.93 0.90 1g1pA3 ILE 14 HD13 0.14 0.02 -0.09 -0.04 0.88 0.91 1g1pA3 LEU 15 H 0.00 0.08 -0.36 -0.55 8.37 7.55 1g1pA3 LEU 15 HA 0.01 0.21 0.78 -0.75 4.35 4.60 1g1pA3 LEU 15 HB2 0.00 0.02 0.09 -0.04 1.64 1.71 1g1pA3 LEU 15 HB3 0.00 0.04 0.14 -0.04 1.64 1.78 1g1pA3 LEU 15 HG 0.01 -0.10 -0.16 -0.04 1.64 1.35 1g1pA3 LEU 15 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 1g1pA3 LEU 15 HD23 0.01 0.04 -0.06 -0.04 0.89 0.84 1g1pA3 LYS 16 H 0.00 0.41 -0.64 -0.55 8.42 7.64 1g1pA3 LYS 16 HA 0.00 0.04 0.29 -0.75 4.32 3.89 1g1pA3 LYS 16 HB2 0.00 0.14 -0.16 -0.04 1.87 1.82 1g1pA3 LYS 16 HB3 -0.00 -0.02 -0.07 -0.04 1.79 1.66 1g1pA3 LYS 16 HG2 0.00 0.01 -0.04 -0.04 1.46 1.39 1g1pA3 LYS 16 HG3 0.00 -0.06 -0.22 -0.04 1.46 1.14 1g1pA3 LYS 16 HD2 0.00 0.03 -0.08 -0.04 1.69 1.60 1g1pA3 LYS 16 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.59 1g1pA3 LYS 16 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.91 1g1pA3 LYS 16 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 1g1pA3 ASN 17 H -0.00 0.85 0.40 -0.55 8.53 9.23 1g1pA3 ASN 17 HA -0.01 0.07 0.87 -0.75 4.76 4.94 1g1pA3 ASN 17 HB2 -0.01 -0.00 0.04 -0.04 2.88 2.87 1g1pA3 ASN 17 HB3 -0.01 -0.05 -0.02 -0.04 2.79 2.67 1g1pA3 ASN 17 HD21 -0.00 -0.11 -0.05 -0.04 7.03 6.82 1g1pA3 ASN 17 HD22 -0.00 -0.03 0.06 -0.04 7.74 7.73 1g1pA3 GLY 18 H -0.02 0.61 0.26 -0.55 8.43 8.74 1g1pA3 GLY 18 HA2 -0.01 0.26 0.30 -0.51 4.01 4.05 1g1pA3 GLY 18 HA3 -0.02 -0.09 0.22 -0.51 4.01 3.62 1g1pA3 LEU 19 H -0.02 0.68 0.38 -0.55 8.37 8.86 1g1pA3 LEU 19 HA -0.04 0.09 0.47 -0.75 4.35 4.12 1g1pA3 LEU 19 HB2 -0.02 0.06 -0.06 -0.04 1.64 1.58 1g1pA3 LEU 19 HB3 -0.02 0.03 -0.04 -0.04 1.64 1.57 1g1pA3 LEU 19 HG -0.03 0.09 0.14 -0.04 1.64 1.79 1g1pA3 LEU 19 HD13 -0.03 -0.01 0.11 -0.04 0.93 0.96 1g1pA3 LEU 19 HD23 -0.02 -0.00 0.02 -0.04 0.89 0.84 1g1pA3 CYS 20 H -0.04 0.27 0.06 -0.55 8.50 8.24 1g1pA3 CYS 20 HA -0.04 0.11 0.57 -0.75 4.58 4.46 1g1pA3 CYS 20 HB2 -0.05 0.10 -0.48 -0.04 2.97 2.49 1g1pA3 CYS 20 HB3 -0.07 -0.03 -0.22 -0.04 2.97 2.61 1g1pA3 CYS 21 H -0.04 0.51 0.29 -0.55 8.50 8.70 1g1pA3 CYS 21 HA -0.03 0.12 0.38 -0.75 4.58 4.30 1g1pA3 CYS 21 HB2 -0.03 -0.04 0.18 -0.04 2.97 3.03 1g1pA3 CYS 21 HB3 -0.03 0.03 -0.01 -0.04 2.97 2.92 1g1pA3 SER 22 H -0.07 0.08 -0.12 -0.55 8.46 7.81 1g1pA3 SER 22 HA -0.04 0.14 0.59 -0.75 4.49 4.42 1g1pA3 SER 22 HB2 -0.08 -0.03 0.11 -0.04 3.95 3.92 1g1pA3 SER 22 HB3 -0.08 -0.05 0.02 -0.04 3.93 3.78 1g1pA3 GLY 23 H -0.04 0.43 -0.90 -0.55 8.43 7.37 1g1pA3 GLY 23 HA2 -0.03 0.07 0.28 -0.51 4.01 3.82 1g1pA3 GLY 23 HA3 -0.03 0.09 0.34 -0.51 4.01 3.89 1g1pA3 ALA 24 H -0.05 0.45 -0.09 -0.55 8.40 8.17 1g1pA3 ALA 24 HA -0.04 0.10 0.25 -0.75 4.34 3.90 1g1pA3 ALA 24 HB3 -0.03 -0.00 -0.29 -0.04 1.41 1.04 1g1pA3 CYS 25 H -0.04 0.31 0.17 -0.55 8.50 8.38 1g1pA3 CYS 25 HA -0.07 0.16 0.68 -0.75 4.58 4.60 1g1pA3 CYS 25 HB2 -0.08 -0.00 -0.05 -0.04 2.97 2.79 1g1pA3 CYS 25 HB3 -0.07 0.04 0.06 -0.04 2.97 2.97 1g1pA3 VAL 26 H -0.04 0.91 -0.03 -0.55 8.24 8.53 1g1pA3 VAL 26 HA -0.02 0.13 0.54 -0.75 4.13 4.02 1g1pA3 VAL 26 HB -0.01 0.03 -0.21 -0.04 2.12 1.89 1g1pA3 VAL 26 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 1g1pA3 VAL 26 HG23 0.01 -0.00 0.08 -0.04 0.95 0.99 1g1pA3 GLY 27 H -0.07 0.12 -0.23 -0.55 8.43 7.70 1g1pA3 GLY 27 HA2 -0.08 0.06 0.35 -0.51 4.01 3.83 1g1pA3 GLY 27 HA3 0.07 0.17 0.77 -0.51 4.01 4.51 1g1pA3 VAL 28 H 0.05 0.34 -0.47 -0.55 8.24 7.61 1g1pA3 VAL 28 HA 0.06 0.24 0.88 -0.75 4.13 4.56 1g1pA3 VAL 28 HB 0.12 0.07 -0.03 -0.04 2.12 2.23 1g1pA3 VAL 28 HG13 0.17 -0.01 -0.15 -0.04 0.97 0.95 1g1pA3 VAL 28 HG23 0.10 0.00 -0.16 -0.04 0.95 0.85 1g1pA3 CYS 29 H -0.01 0.73 0.24 -0.55 8.50 8.91 1g1pA3 CYS 29 HA -0.07 0.13 0.77 -0.75 4.58 4.65 1g1pA3 CYS 29 HB2 -0.08 0.06 -0.36 -0.04 2.97 2.55 1g1pA3 CYS 29 HB3 -0.10 -0.02 -0.26 -0.04 2.97 2.55 1g1pA3 ALA 30 H -0.09 0.77 0.03 -0.55 8.40 8.56 1g1pA3 ALA 30 HA -0.25 0.08 0.59 -0.75 4.34 4.00 1g1pA3 ALA 30 HB3 -0.03 0.02 -0.05 -0.04 1.41 1.31 1g1pA3 ASP 31 H -0.04 0.64 0.30 -0.55 8.40 8.75 1g1pA3 ASP 31 HA -0.04 0.12 0.62 -0.75 4.63 4.56 1g1pA3 ASP 31 HB2 -0.03 0.07 0.17 -0.04 2.71 2.88 1g1pA3 ASP 31 HB3 -0.05 0.07 0.07 -0.04 2.70 2.75 1g1pA3 LEU 32 H -0.02 0.84 0.07 -0.55 8.37 8.71 1g1pA3 LEU 32 HA -0.01 0.19 0.36 -0.75 4.35 4.13 1g1pA3 LEU 32 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 1g1pA3 LEU 32 HB3 -0.01 0.04 0.07 -0.04 1.64 1.70 1g1pA3 LEU 32 HG -0.02 -0.08 -0.40 -0.04 1.64 1.10 1g1pA3 LEU 32 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 1g1pA3 LEU 32 HD23 -0.00 0.03 0.02 -0.04 0.89 0.89