============================================================================= 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 -9.072 -2.672 -4.480 -99.200 -91.000 PHE 8 1.000 0.240 -3.707 -9.941 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1pA18 ASP 1 HA 0.00 -0.14 0.15 -0.75 4.63 3.90 1g1pA18 ASP 1 HB2 0.00 0.11 -0.23 -0.04 2.71 2.56 1g1pA18 ASP 1 HB3 0.00 -0.21 0.08 -0.04 2.70 2.53 1g1pA18 ASP 2 H -0.00 0.07 0.01 -0.55 8.40 7.94 1g1pA18 ASP 2 HA -0.00 0.20 0.94 -0.75 4.63 5.01 1g1pA18 ASP 2 HB2 -0.00 0.01 0.02 -0.04 2.71 2.70 1g1pA18 ASP 2 HB3 -0.00 -0.10 0.20 -0.04 2.70 2.75 1g1pA18 CYS 3 H -0.01 0.20 0.23 -0.55 8.50 8.37 1g1pA18 CYS 3 HA -0.01 0.22 0.70 -0.75 4.58 4.73 1g1pA18 CYS 3 HB2 -0.02 -0.00 -0.18 -0.04 2.97 2.73 1g1pA18 CYS 3 HB3 -0.01 0.01 -0.07 -0.04 2.97 2.86 1g1pA18 ILE 4 H -0.02 0.71 0.33 -0.55 8.25 8.73 1g1pA18 ILE 4 HA -0.01 0.15 0.70 -0.75 4.18 4.27 1g1pA18 ILE 4 HB -0.02 -0.13 -0.07 -0.04 1.89 1.64 1g1pA18 ILE 4 HG12 0.00 0.28 -0.30 -0.04 1.49 1.44 1g1pA18 ILE 4 HG13 -0.00 -0.00 -0.44 -0.04 1.21 0.72 1g1pA18 ILE 4 HG23 -0.00 0.03 -0.03 -0.04 0.93 0.89 1g1pA18 ILE 4 HD13 0.01 -0.04 -0.10 -0.04 0.88 0.70 1g1pA18 LYS 5 H -0.03 0.18 0.10 -0.55 8.42 8.12 1g1pA18 LYS 5 HA -0.03 0.11 0.07 -0.75 4.32 3.71 1g1pA18 LYS 5 HB2 -0.03 0.06 0.10 -0.04 1.87 1.96 1g1pA18 LYS 5 HB3 -0.05 -0.02 0.11 -0.04 1.79 1.79 1g1pA18 LYS 5 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.40 1g1pA18 LYS 5 HG3 -0.02 0.02 0.02 -0.04 1.46 1.44 1g1pA18 LYS 5 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 1g1pA18 LYS 5 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1g1pA18 LYS 5 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.89 1g1pA18 LYS 5 HE3 -0.08 -0.06 -0.00 -0.04 2.99 2.81 1g1pA18 TYR 7 H -0.47 0.34 0.11 -0.55 8.29 7.72 1g1pA18 TYR 7 HA -0.04 0.06 0.38 -0.75 4.56 4.20 1g1pA18 TYR 7 HB2 -0.05 -0.07 0.09 -0.04 3.06 3.00 1g1pA18 TYR 7 HB3 -0.06 -0.05 0.15 -0.04 2.98 2.99 1g1pA18 TYR 7 HD2 -0.02 -0.04 0.04 -0.04 7.15 7.09 1g1pA18 TYR 7 HE2 -0.00 -0.04 0.00 -0.04 6.85 6.76 1g1pA18 GLY 8 H -0.09 0.50 -0.27 -0.55 8.43 8.03 1g1pA18 GLY 8 HA2 -0.32 0.14 0.75 -0.51 4.01 4.07 1g1pA18 GLY 8 HA3 -0.13 -0.00 0.32 -0.51 4.01 3.70 1g1pA18 PHE 9 H -0.41 0.08 0.14 -0.55 8.34 7.59 1g1pA18 PHE 9 HA 0.01 0.16 0.61 -0.75 4.62 4.65 1g1pA18 PHE 9 HB2 0.01 -0.06 0.01 -0.04 3.15 3.07 1g1pA18 PHE 9 HB3 0.01 0.14 0.12 -0.04 3.06 3.29 1g1pA18 PHE 9 HD2 0.02 0.06 0.04 -0.04 7.28 7.35 1g1pA18 PHE 9 HE2 0.02 -0.01 0.00 -0.04 7.38 7.35 1g1pA18 PHE 9 HZ 0.02 -0.01 0.01 -0.04 7.32 7.29 1g1pA18 CYS 10 H 0.15 0.77 0.11 -0.55 8.50 8.99 1g1pA18 CYS 10 HA 0.07 0.09 0.15 -0.75 4.58 4.14 1g1pA18 CYS 10 HB2 0.02 0.02 0.10 -0.04 2.97 3.07 1g1pA18 CYS 10 HB3 0.02 0.06 -0.13 -0.04 2.97 2.88 1g1pA18 SER 11 H 0.02 0.74 0.22 -0.55 8.46 8.89 1g1pA18 SER 11 HA 0.01 0.06 0.28 -0.75 4.49 4.09 1g1pA18 SER 11 HB2 0.00 -0.10 0.14 -0.04 3.95 3.95 1g1pA18 SER 11 HB3 0.01 0.06 0.28 -0.04 3.93 4.24 1g1pA18 LEU 12 H 0.00 0.20 -0.04 -0.55 8.37 7.99 1g1pA18 LEU 12 HA 0.01 0.19 0.88 -0.75 4.35 4.67 1g1pA18 LEU 12 HB2 0.00 0.01 0.18 -0.04 1.64 1.79 1g1pA18 LEU 12 HB3 0.00 0.01 0.08 -0.04 1.64 1.69 1g1pA18 LEU 12 HG 0.00 -0.07 -0.22 -0.04 1.64 1.31 1g1pA18 LEU 12 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1g1pA18 LEU 12 HD23 0.00 0.04 -0.00 -0.04 0.89 0.89 1g1pA18 PRO 13 HA 0.01 0.20 0.74 -0.51 4.44 4.88 1g1pA18 PRO 13 HB2 0.02 -0.06 -0.03 -0.04 2.28 2.18 1g1pA18 PRO 13 HB3 0.02 0.07 -0.03 -0.04 2.02 2.03 1g1pA18 PRO 13 HG2 0.02 -0.03 -0.48 -0.04 2.03 1.50 1g1pA18 PRO 13 HG3 0.05 0.14 -0.25 -0.04 2.03 1.93 1g1pA18 PRO 13 HD2 0.02 0.27 -0.24 -0.04 3.68 3.69 1g1pA18 PRO 13 HD3 0.02 0.06 -0.53 -0.04 3.65 3.17 1g1pA18 ILE 14 H 0.01 0.15 -0.23 -0.55 8.25 7.62 1g1pA18 ILE 14 HA 0.01 0.06 0.30 -0.75 4.18 3.80 1g1pA18 ILE 14 HB 0.00 0.10 0.04 -0.04 1.89 1.99 1g1pA18 ILE 14 HG12 0.00 -0.01 -0.10 -0.04 1.49 1.34 1g1pA18 ILE 14 HG13 0.00 0.01 -0.51 -0.04 1.21 0.68 1g1pA18 ILE 14 HG23 0.00 0.01 -0.08 -0.04 0.93 0.83 1g1pA18 ILE 14 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78 1g1pA18 LEU 15 H 0.01 0.65 0.22 -0.55 8.37 8.70 1g1pA18 LEU 15 HA 0.01 0.12 0.29 -0.75 4.35 4.01 1g1pA18 LEU 15 HB2 0.01 -0.03 0.08 -0.04 1.64 1.66 1g1pA18 LEU 15 HB3 0.01 0.02 0.05 -0.04 1.64 1.68 1g1pA18 LEU 15 HG 0.01 -0.02 0.05 -0.04 1.64 1.64 1g1pA18 LEU 15 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1g1pA18 LEU 15 HD23 0.01 0.00 0.13 -0.04 0.89 0.99 1g1pA18 LYS 16 H 0.02 -0.01 -0.36 -0.55 8.42 7.51 1g1pA18 LYS 16 HA 0.01 0.27 0.64 -0.75 4.32 4.49 1g1pA18 LYS 16 HB2 0.04 -0.06 -0.04 -0.04 1.87 1.76 1g1pA18 LYS 16 HB3 0.03 -0.00 0.11 -0.04 1.79 1.88 1g1pA18 LYS 16 HG2 0.02 0.07 -0.10 -0.04 1.46 1.41 1g1pA18 LYS 16 HG3 0.02 -0.06 -0.06 -0.04 1.46 1.32 1g1pA18 LYS 16 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.66 1g1pA18 LYS 16 HD3 0.04 -0.00 -0.00 -0.04 1.68 1.67 1g1pA18 LYS 16 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1g1pA18 LYS 16 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.96 1g1pA18 ASN 17 H 0.01 0.34 -0.91 -0.55 8.53 7.42 1g1pA18 ASN 17 HA 0.01 0.08 0.71 -0.75 4.76 4.80 1g1pA18 ASN 17 HB2 0.01 0.19 0.06 -0.04 2.88 3.10 1g1pA18 ASN 17 HB3 0.00 0.03 0.13 -0.04 2.79 2.91 1g1pA18 ASN 17 HD21 0.01 0.07 0.16 -0.04 7.03 7.23 1g1pA18 ASN 17 HD22 0.01 0.53 0.36 -0.04 7.74 8.59 1g1pA18 GLY 18 H 0.00 0.78 0.30 -0.55 8.43 8.97 1g1pA18 GLY 18 HA2 -0.00 0.06 0.27 -0.51 4.01 3.82 1g1pA18 GLY 18 HA3 -0.00 0.10 0.04 -0.51 4.01 3.63 1g1pA18 LEU 19 H -0.01 0.29 0.25 -0.55 8.37 8.35 1g1pA18 LEU 19 HA -0.01 0.16 0.83 -0.75 4.35 4.58 1g1pA18 LEU 19 HB2 -0.01 -0.00 0.07 -0.04 1.64 1.66 1g1pA18 LEU 19 HB3 -0.01 0.07 0.20 -0.04 1.64 1.85 1g1pA18 LEU 19 HG -0.01 -0.03 -0.03 -0.04 1.64 1.53 1g1pA18 LEU 19 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1g1pA18 LEU 19 HD23 -0.01 0.01 0.08 -0.04 0.89 0.93 1g1pA18 CYS 20 H -0.02 0.35 0.15 -0.55 8.50 8.42 1g1pA18 CYS 20 HA -0.03 0.15 0.86 -0.75 4.58 4.81 1g1pA18 CYS 20 HB2 -0.05 0.13 -0.33 -0.04 2.97 2.68 1g1pA18 CYS 20 HB3 -0.07 -0.12 -0.03 -0.04 2.97 2.71 1g1pA18 CYS 21 H -0.04 0.73 0.29 -0.55 8.50 8.93 1g1pA18 CYS 21 HA -0.02 0.10 0.26 -0.75 4.58 4.16 1g1pA18 CYS 21 HB2 -0.03 -0.04 0.01 -0.04 2.97 2.88 1g1pA18 CYS 21 HB3 -0.02 0.01 0.07 -0.04 2.97 2.99 1g1pA18 SER 22 H -0.06 0.07 -0.30 -0.55 8.46 7.62 1g1pA18 SER 22 HA -0.03 0.11 0.62 -0.75 4.49 4.44 1g1pA18 SER 22 HB2 -0.07 0.00 -0.02 -0.04 3.95 3.82 1g1pA18 SER 22 HB3 -0.08 -0.06 -0.03 -0.04 3.93 3.72 1g1pA18 GLY 23 H -0.04 0.31 -0.49 -0.55 8.43 7.67 1g1pA18 GLY 23 HA2 -0.02 0.05 0.35 -0.51 4.01 3.88 1g1pA18 GLY 23 HA3 -0.02 0.14 0.85 -0.51 4.01 4.47 1g1pA18 ALA 24 H -0.04 0.24 -0.12 -0.55 8.40 7.93 1g1pA18 ALA 24 HA -0.02 0.11 0.24 -0.75 4.34 3.91 1g1pA18 ALA 24 HB3 -0.03 -0.01 -0.30 -0.04 1.41 1.03 1g1pA18 CYS 25 H -0.02 0.46 0.23 -0.55 8.50 8.62 1g1pA18 CYS 25 HA -0.03 0.11 0.81 -0.75 4.58 4.71 1g1pA18 CYS 25 HB2 -0.02 -0.02 -0.03 -0.04 2.97 2.86 1g1pA18 CYS 25 HB3 -0.01 -0.02 0.11 -0.04 2.97 3.01 1g1pA18 VAL 26 H -0.00 0.71 0.02 -0.55 8.24 8.43 1g1pA18 VAL 26 HA 0.01 0.12 0.28 -0.75 4.13 3.79 1g1pA18 VAL 26 HB 0.01 0.07 0.06 -0.04 2.12 2.22 1g1pA18 VAL 26 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 1g1pA18 VAL 26 HG23 0.02 -0.02 0.09 -0.04 0.95 1.00 1g1pA18 GLY 27 H 0.04 0.15 0.12 -0.55 8.43 8.19 1g1pA18 GLY 27 HA2 0.04 0.17 0.46 -0.51 4.01 4.17 1g1pA18 GLY 27 HA3 0.05 -0.01 0.36 -0.51 4.01 3.90 1g1pA18 VAL 28 H 0.05 0.25 -0.57 -0.55 8.24 7.42 1g1pA18 VAL 28 HA 0.11 0.17 0.70 -0.75 4.13 4.35 1g1pA18 VAL 28 HB 0.07 0.10 -0.03 -0.04 2.12 2.22 1g1pA18 VAL 28 HG13 0.22 -0.01 -0.26 -0.04 0.97 0.88 1g1pA18 VAL 28 HG23 0.12 -0.04 -0.23 -0.04 0.95 0.75 1g1pA18 CYS 29 H -0.07 0.68 0.27 -0.55 8.50 8.84 1g1pA18 CYS 29 HA -0.10 0.13 0.82 -0.75 4.58 4.67 1g1pA18 CYS 29 HB2 -0.17 -0.02 -0.44 -0.04 2.97 2.30 1g1pA18 CYS 29 HB3 -0.16 -0.06 -0.17 -0.04 2.97 2.54 1g1pA18 ALA 30 H -0.15 0.71 0.03 -0.55 8.40 8.44 1g1pA18 ALA 30 HA -0.57 0.10 0.59 -0.75 4.34 3.71 1g1pA18 ALA 30 HB3 -0.06 0.00 -0.14 -0.04 1.41 1.17 1g1pA18 ASP 31 H -0.03 0.61 0.25 -0.55 8.40 8.68 1g1pA18 ASP 31 HA -0.04 0.03 0.59 -0.75 4.63 4.46 1g1pA18 ASP 31 HB2 -0.01 0.07 0.10 -0.04 2.71 2.83 1g1pA18 ASP 31 HB3 -0.03 0.10 -0.01 -0.04 2.70 2.71 1g1pA18 LEU 32 H -0.01 0.94 0.05 -0.55 8.37 8.81 1g1pA18 LEU 32 HA 0.01 0.15 0.11 -0.75 4.35 3.86 1g1pA18 LEU 32 HB2 -0.00 0.00 0.02 -0.04 1.64 1.62 1g1pA18 LEU 32 HB3 0.00 0.04 0.07 -0.04 1.64 1.71 1g1pA18 LEU 32 HG -0.00 -0.02 -0.30 -0.04 1.64 1.27 1g1pA18 LEU 32 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 1g1pA18 LEU 32 HD23 0.01 0.02 0.09 -0.04 0.89 0.97