============================================================================= 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 -9.188 -2.421 -4.466 -99.200 -91.000 PHE 8 1.000 2.094 -5.528 -7.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1pA8 ASP 1 HA 0.00 -0.11 0.14 -0.75 4.63 3.91 1g1pA8 ASP 1 HB2 0.00 0.04 -0.03 -0.04 2.71 2.68 1g1pA8 ASP 1 HB3 0.00 -0.18 0.06 -0.04 2.70 2.54 1g1pA8 ASP 2 H 0.00 -0.01 -0.03 -0.55 8.40 7.81 1g1pA8 ASP 2 HA 0.00 0.20 0.86 -0.75 4.63 4.94 1g1pA8 ASP 2 HB2 0.00 0.03 0.24 -0.04 2.71 2.95 1g1pA8 ASP 2 HB3 0.00 -0.03 0.21 -0.04 2.70 2.84 1g1pA8 CYS 3 H 0.00 0.37 0.29 -0.55 8.50 8.62 1g1pA8 CYS 3 HA -0.00 0.17 0.69 -0.75 4.58 4.68 1g1pA8 CYS 3 HB2 -0.01 -0.04 0.01 -0.04 2.97 2.89 1g1pA8 CYS 3 HB3 -0.01 0.07 -0.07 -0.04 2.97 2.93 1g1pA8 ILE 4 H -0.01 0.61 0.42 -0.55 8.25 8.72 1g1pA8 ILE 4 HA 0.01 0.16 0.84 -0.75 4.18 4.44 1g1pA8 ILE 4 HB -0.02 -0.06 -0.09 -0.04 1.89 1.67 1g1pA8 ILE 4 HG12 0.01 0.04 -0.11 -0.04 1.49 1.40 1g1pA8 ILE 4 HG13 -0.00 -0.00 -0.16 -0.04 1.21 1.01 1g1pA8 ILE 4 HG23 0.01 0.03 -0.04 -0.04 0.93 0.90 1g1pA8 ILE 4 HD13 -0.00 0.00 -0.10 -0.04 0.88 0.75 1g1pA8 LYS 5 H 0.01 0.16 0.10 -0.55 8.42 8.14 1g1pA8 LYS 5 HA 0.00 0.15 0.12 -0.75 4.32 3.84 1g1pA8 LYS 5 HB2 0.02 0.05 0.09 -0.04 1.87 1.99 1g1pA8 LYS 5 HB3 0.03 -0.03 0.09 -0.04 1.79 1.84 1g1pA8 LYS 5 HG2 0.04 0.03 -0.01 -0.04 1.46 1.49 1g1pA8 LYS 5 HG3 0.04 0.02 0.02 -0.04 1.46 1.51 1g1pA8 LYS 5 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 1g1pA8 LYS 5 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1g1pA8 LYS 5 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1g1pA8 LYS 5 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1g1pA8 TYR 7 H -0.49 0.51 0.15 -0.55 8.29 7.91 1g1pA8 TYR 7 HA 0.00 0.08 0.37 -0.75 4.56 4.26 1g1pA8 TYR 7 HB2 0.01 -0.07 0.08 -0.04 3.06 3.04 1g1pA8 TYR 7 HB3 0.02 -0.05 0.16 -0.04 2.98 3.07 1g1pA8 TYR 7 HD2 0.00 -0.05 0.05 -0.04 7.15 7.12 1g1pA8 TYR 7 HE2 -0.00 -0.04 0.00 -0.04 6.85 6.77 1g1pA8 GLY 8 H -0.02 0.53 -0.75 -0.55 8.43 7.65 1g1pA8 GLY 8 HA2 0.10 0.16 0.79 -0.51 4.01 4.55 1g1pA8 GLY 8 HA3 0.05 -0.04 0.33 -0.51 4.01 3.84 1g1pA8 PHE 9 H 0.20 0.12 0.19 -0.55 8.34 8.29 1g1pA8 PHE 9 HA -0.00 0.15 0.72 -0.75 4.62 4.74 1g1pA8 PHE 9 HB2 0.01 -0.04 0.12 -0.04 3.15 3.20 1g1pA8 PHE 9 HB3 0.00 -0.02 0.07 -0.04 3.06 3.07 1g1pA8 PHE 9 HD2 0.01 -0.03 -0.07 -0.04 7.28 7.15 1g1pA8 PHE 9 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.31 1g1pA8 PHE 9 HZ 0.00 -0.03 0.00 -0.04 7.32 7.25 1g1pA8 CYS 10 H -0.39 0.88 0.38 -0.55 8.50 8.83 1g1pA8 CYS 10 HA 0.04 0.12 0.75 -0.75 4.58 4.73 1g1pA8 CYS 10 HB2 -0.05 0.10 0.07 -0.04 2.97 3.05 1g1pA8 CYS 10 HB3 -0.05 -0.02 -0.28 -0.04 2.97 2.58 1g1pA8 SER 11 H -0.02 0.79 0.27 -0.55 8.46 8.96 1g1pA8 SER 11 HA -0.05 0.04 0.21 -0.75 4.49 3.94 1g1pA8 SER 11 HB2 0.01 0.00 0.14 -0.04 3.95 4.06 1g1pA8 SER 11 HB3 0.03 0.09 0.15 -0.04 3.93 4.15 1g1pA8 LEU 12 H -0.01 0.45 0.23 -0.55 8.37 8.49 1g1pA8 LEU 12 HA -0.01 0.27 0.85 -0.75 4.35 4.70 1g1pA8 LEU 12 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.66 1g1pA8 LEU 12 HB3 -0.01 0.06 0.03 -0.04 1.64 1.68 1g1pA8 LEU 12 HG -0.02 0.06 0.03 -0.04 1.64 1.66 1g1pA8 LEU 12 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.75 1g1pA8 LEU 12 HD23 -0.02 0.02 0.03 -0.04 0.89 0.88 1g1pA8 PRO 13 HA 0.01 0.12 0.32 -0.51 4.44 4.37 1g1pA8 PRO 13 HB2 0.00 0.08 0.17 -0.04 2.28 2.49 1g1pA8 PRO 13 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 1g1pA8 PRO 13 HG2 -0.00 0.15 0.01 -0.04 2.03 2.15 1g1pA8 PRO 13 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 1g1pA8 PRO 13 HD2 -0.01 0.20 0.19 -0.04 3.68 4.02 1g1pA8 PRO 13 HD3 -0.00 0.13 -0.03 -0.04 3.65 3.71 1g1pA8 ILE 14 H -0.00 0.17 -1.03 -0.55 8.25 6.84 1g1pA8 ILE 14 HA -0.00 0.01 0.27 -0.75 4.18 3.70 1g1pA8 ILE 14 HB 0.00 0.13 0.12 -0.04 1.89 2.10 1g1pA8 ILE 14 HG12 0.00 -0.02 -0.31 -0.04 1.49 1.12 1g1pA8 ILE 14 HG13 0.00 0.01 -0.06 -0.04 1.21 1.12 1g1pA8 ILE 14 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1g1pA8 ILE 14 HD13 0.00 -0.01 0.02 -0.04 0.88 0.86 1g1pA8 LEU 15 H 0.00 0.75 -0.00 -0.55 8.37 8.57 1g1pA8 LEU 15 HA -0.00 0.09 0.80 -0.75 4.35 4.48 1g1pA8 LEU 15 HB2 0.00 0.04 0.16 -0.04 1.64 1.79 1g1pA8 LEU 15 HB3 -0.00 0.03 -0.00 -0.04 1.64 1.62 1g1pA8 LEU 15 HG -0.00 0.00 0.02 -0.04 1.64 1.63 1g1pA8 LEU 15 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.82 1g1pA8 LEU 15 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89 1g1pA8 LYS 16 H -0.00 0.21 -0.03 -0.55 8.42 8.03 1g1pA8 LYS 16 HA -0.00 -0.02 0.20 -0.75 4.32 3.73 1g1pA8 LYS 16 HB2 -0.01 0.00 0.15 -0.04 1.87 1.98 1g1pA8 LYS 16 HB3 -0.01 0.05 0.02 -0.04 1.79 1.81 1g1pA8 LYS 16 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.42 1g1pA8 LYS 16 HG3 -0.01 -0.09 -0.08 -0.04 1.46 1.24 1g1pA8 LYS 16 HD2 -0.00 0.10 0.11 -0.04 1.69 1.85 1g1pA8 LYS 16 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.67 1g1pA8 LYS 16 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.93 1g1pA8 LYS 16 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.95 1g1pA8 ASN 17 H -0.00 0.17 0.35 -0.55 8.53 8.50 1g1pA8 ASN 17 HA -0.00 0.11 0.75 -0.75 4.76 4.86 1g1pA8 ASN 17 HB2 -0.00 0.04 0.15 -0.04 2.88 3.03 1g1pA8 ASN 17 HB3 -0.00 -0.07 -0.17 -0.04 2.79 2.52 1g1pA8 ASN 17 HD21 0.00 0.55 0.14 -0.04 7.03 7.68 1g1pA8 ASN 17 HD22 0.00 -0.12 0.03 -0.04 7.74 7.62 1g1pA8 GLY 18 H -0.00 0.52 0.27 -0.55 8.43 8.67 1g1pA8 GLY 18 HA2 -0.00 0.32 0.44 -0.51 4.01 4.26 1g1pA8 GLY 18 HA3 -0.00 -0.05 0.26 -0.51 4.01 3.71 1g1pA8 LEU 19 H -0.01 0.71 0.37 -0.55 8.37 8.89 1g1pA8 LEU 19 HA -0.02 0.08 0.52 -0.75 4.35 4.17 1g1pA8 LEU 19 HB2 -0.01 0.03 -0.13 -0.04 1.64 1.48 1g1pA8 LEU 19 HB3 -0.02 0.07 0.14 -0.04 1.64 1.79 1g1pA8 LEU 19 HG -0.01 0.08 -0.22 -0.04 1.64 1.44 1g1pA8 LEU 19 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.81 1g1pA8 LEU 19 HD23 -0.02 -0.00 0.11 -0.04 0.89 0.93 1g1pA8 CYS 20 H -0.04 0.33 0.11 -0.55 8.50 8.36 1g1pA8 CYS 20 HA -0.03 0.10 0.72 -0.75 4.58 4.62 1g1pA8 CYS 20 HB2 -0.06 0.08 -0.46 -0.04 2.97 2.48 1g1pA8 CYS 20 HB3 -0.08 -0.06 -0.13 -0.04 2.97 2.66 1g1pA8 CYS 21 H -0.03 0.54 0.29 -0.55 8.50 8.75 1g1pA8 CYS 21 HA -0.01 0.15 0.43 -0.75 4.58 4.39 1g1pA8 CYS 21 HB2 -0.01 -0.01 0.15 -0.04 2.97 3.06 1g1pA8 CYS 21 HB3 -0.01 0.02 -0.00 -0.04 2.97 2.94 1g1pA8 SER 22 H -0.04 0.07 -0.15 -0.55 8.46 7.78 1g1pA8 SER 22 HA -0.02 0.16 0.67 -0.75 4.49 4.54 1g1pA8 SER 22 HB2 -0.04 -0.04 0.14 -0.04 3.95 3.96 1g1pA8 SER 22 HB3 -0.02 -0.04 0.01 -0.04 3.93 3.84 1g1pA8 GLY 23 H -0.03 0.36 -0.82 -0.55 8.43 7.39 1g1pA8 GLY 23 HA2 -0.03 0.07 0.28 -0.51 4.01 3.82 1g1pA8 GLY 23 HA3 -0.03 0.10 0.46 -0.51 4.01 4.02 1g1pA8 ALA 24 H -0.06 0.39 -0.18 -0.55 8.40 8.01 1g1pA8 ALA 24 HA -0.05 0.08 0.09 -0.75 4.34 3.71 1g1pA8 ALA 24 HB3 -0.05 0.00 -0.22 -0.04 1.41 1.09 1g1pA8 CYS 25 H -0.06 0.35 0.17 -0.55 8.50 8.41 1g1pA8 CYS 25 HA -0.11 0.16 0.78 -0.75 4.58 4.65 1g1pA8 CYS 25 HB2 -0.07 0.01 -0.06 -0.04 2.97 2.82 1g1pA8 CYS 25 HB3 -0.06 0.01 0.02 -0.04 2.97 2.90 1g1pA8 VAL 26 H -0.13 0.88 -0.01 -0.55 8.24 8.43 1g1pA8 VAL 26 HA -0.08 0.12 0.56 -0.75 4.13 3.99 1g1pA8 VAL 26 HB -0.06 0.02 -0.19 -0.04 2.12 1.84 1g1pA8 VAL 26 HG13 -0.07 0.01 -0.09 -0.04 0.97 0.77 1g1pA8 VAL 26 HG23 -0.04 -0.00 0.08 -0.04 0.95 0.95 1g1pA8 GLY 27 H -0.16 0.11 -0.23 -0.55 8.43 7.61 1g1pA8 GLY 27 HA2 -0.34 0.09 0.37 -0.51 4.01 3.62 1g1pA8 GLY 27 HA3 -0.28 0.16 0.77 -0.51 4.01 4.15 1g1pA8 VAL 28 H -0.20 0.36 -0.43 -0.55 8.24 7.42 1g1pA8 VAL 28 HA -0.23 0.22 0.92 -0.75 4.13 4.28 1g1pA8 VAL 28 HB -0.04 0.09 -0.02 -0.04 2.12 2.11 1g1pA8 VAL 28 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 1g1pA8 VAL 28 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.79 1g1pA8 CYS 29 H -0.14 0.77 0.28 -0.55 8.50 8.86 1g1pA8 CYS 29 HA -0.17 0.11 0.79 -0.75 4.58 4.55 1g1pA8 CYS 29 HB2 -0.16 0.00 -0.15 -0.04 2.97 2.62 1g1pA8 CYS 29 HB3 -0.17 -0.01 -0.29 -0.04 2.97 2.47 1g1pA8 ALA 30 H -0.19 0.81 0.14 -0.55 8.40 8.60 1g1pA8 ALA 30 HA -0.68 0.13 0.75 -0.75 4.34 3.79 1g1pA8 ALA 30 HB3 -0.10 -0.01 -0.06 -0.04 1.41 1.20 1g1pA8 ASP 31 H -0.04 0.39 0.25 -0.55 8.40 8.45 1g1pA8 ASP 31 HA -0.04 0.35 0.81 -0.75 4.63 4.99 1g1pA8 ASP 31 HB2 0.01 0.09 0.14 -0.04 2.71 2.91 1g1pA8 ASP 31 HB3 -0.00 -0.00 0.01 -0.04 2.70 2.66 1g1pA8 LEU 32 H -0.01 0.96 0.10 -0.55 8.37 8.87 1g1pA8 LEU 32 HA 0.00 0.13 0.17 -0.75 4.35 3.90 1g1pA8 LEU 32 HB2 -0.01 0.01 0.02 -0.04 1.64 1.61 1g1pA8 LEU 32 HB3 -0.01 0.03 0.07 -0.04 1.64 1.70 1g1pA8 LEU 32 HG -0.02 0.04 -0.29 -0.04 1.64 1.33 1g1pA8 LEU 32 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.82 1g1pA8 LEU 32 HD23 -0.00 0.01 0.08 -0.04 0.89 0.94