============================================================================= 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 -9.777 -2.071 -5.368 -99.200 -91.000 PHE 8 1.000 0.194 -4.205 -9.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1pA17 ASP 1 HA 0.00 -0.04 0.11 -0.75 4.63 3.95 1g1pA17 ASP 1 HB2 0.00 -0.04 0.00 -0.04 2.71 2.64 1g1pA17 ASP 1 HB3 0.00 -0.16 0.11 -0.04 2.70 2.61 1g1pA17 ASP 2 H 0.00 -0.00 0.08 -0.55 8.40 7.93 1g1pA17 ASP 2 HA 0.00 -0.05 0.31 -0.75 4.63 4.14 1g1pA17 ASP 2 HB2 0.01 0.23 0.12 -0.04 2.71 3.03 1g1pA17 ASP 2 HB3 0.00 -0.07 0.24 -0.04 2.70 2.83 1g1pA17 CYS 3 H 0.00 0.63 0.36 -0.55 8.50 8.94 1g1pA17 CYS 3 HA -0.00 0.17 0.37 -0.75 4.58 4.36 1g1pA17 CYS 3 HB2 -0.01 -0.06 -0.22 -0.04 2.97 2.64 1g1pA17 CYS 3 HB3 -0.00 0.06 -0.08 -0.04 2.97 2.90 1g1pA17 ILE 4 H -0.00 0.56 0.45 -0.55 8.25 8.70 1g1pA17 ILE 4 HA 0.01 0.19 0.92 -0.75 4.18 4.55 1g1pA17 ILE 4 HB 0.01 -0.05 -0.01 -0.04 1.89 1.80 1g1pA17 ILE 4 HG12 0.02 0.08 -0.07 -0.04 1.49 1.48 1g1pA17 ILE 4 HG13 0.01 -0.04 -0.12 -0.04 1.21 1.01 1g1pA17 ILE 4 HG23 0.03 0.11 0.02 -0.04 0.93 1.04 1g1pA17 ILE 4 HD13 0.03 0.02 -0.01 -0.04 0.88 0.88 1g1pA17 LYS 5 H 0.00 0.19 0.13 -0.55 8.42 8.19 1g1pA17 LYS 5 HA -0.01 0.12 0.11 -0.75 4.32 3.78 1g1pA17 LYS 5 HB2 0.01 0.06 0.10 -0.04 1.87 2.00 1g1pA17 LYS 5 HB3 0.01 0.00 0.13 -0.04 1.79 1.89 1g1pA17 LYS 5 HG2 0.02 0.03 0.02 -0.04 1.46 1.48 1g1pA17 LYS 5 HG3 0.02 0.02 0.04 -0.04 1.46 1.49 1g1pA17 LYS 5 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1g1pA17 LYS 5 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 1g1pA17 LYS 5 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1g1pA17 LYS 5 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1g1pA17 TYR 7 H -0.32 0.69 0.17 -0.55 8.29 8.28 1g1pA17 TYR 7 HA -0.11 0.04 0.32 -0.75 4.56 4.05 1g1pA17 TYR 7 HB2 -0.07 -0.07 -0.02 -0.04 3.06 2.86 1g1pA17 TYR 7 HB3 -0.10 -0.04 0.12 -0.04 2.98 2.91 1g1pA17 TYR 7 HD2 -0.05 -0.02 0.04 -0.04 7.15 7.07 1g1pA17 TYR 7 HE2 -0.03 -0.02 0.01 -0.04 6.85 6.77 1g1pA17 GLY 8 H -0.06 0.53 0.57 -0.55 8.43 8.92 1g1pA17 GLY 8 HA2 -0.19 0.12 0.83 -0.51 4.01 4.26 1g1pA17 GLY 8 HA3 -0.04 -0.00 0.38 -0.51 4.01 3.85 1g1pA17 PHE 9 H 0.05 0.08 0.20 -0.55 8.34 8.12 1g1pA17 PHE 9 HA 0.01 0.19 0.66 -0.75 4.62 4.73 1g1pA17 PHE 9 HB2 0.01 -0.08 0.10 -0.04 3.15 3.14 1g1pA17 PHE 9 HB3 0.01 0.13 0.09 -0.04 3.06 3.25 1g1pA17 PHE 9 HD2 0.01 0.09 0.10 -0.04 7.28 7.44 1g1pA17 PHE 9 HE2 0.02 -0.02 0.01 -0.04 7.38 7.35 1g1pA17 PHE 9 HZ 0.02 -0.02 0.01 -0.04 7.32 7.28 1g1pA17 CYS 10 H 0.14 0.65 0.17 -0.55 8.50 8.92 1g1pA17 CYS 10 HA 0.07 0.11 0.60 -0.75 4.58 4.60 1g1pA17 CYS 10 HB2 0.02 -0.11 -0.21 -0.04 2.97 2.63 1g1pA17 CYS 10 HB3 0.02 -0.01 -0.30 -0.04 2.97 2.63 1g1pA17 SER 11 H 0.03 0.07 -0.08 -0.55 8.46 7.94 1g1pA17 SER 11 HA 0.03 0.13 0.63 -0.75 4.49 4.53 1g1pA17 SER 11 HB2 0.01 0.03 0.16 -0.04 3.95 4.11 1g1pA17 SER 11 HB3 0.02 0.01 0.04 -0.04 3.93 3.96 1g1pA17 LEU 12 H 0.01 0.67 0.25 -0.55 8.37 8.76 1g1pA17 LEU 12 HA 0.01 0.09 0.17 -0.75 4.35 3.86 1g1pA17 LEU 12 HB2 0.01 -0.08 -0.07 -0.04 1.64 1.45 1g1pA17 LEU 12 HB3 0.00 0.10 0.04 -0.04 1.64 1.74 1g1pA17 LEU 12 HG 0.01 0.07 -0.24 -0.04 1.64 1.44 1g1pA17 LEU 12 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 1g1pA17 LEU 12 HD23 0.01 0.00 -0.01 -0.04 0.89 0.86 1g1pA17 PRO 13 HA 0.00 0.21 0.79 -0.51 4.44 4.93 1g1pA17 PRO 13 HB2 -0.00 0.04 0.01 -0.04 2.28 2.29 1g1pA17 PRO 13 HB3 -0.00 0.02 0.19 -0.04 2.02 2.19 1g1pA17 PRO 13 HG2 -0.00 0.03 0.14 -0.04 2.03 2.16 1g1pA17 PRO 13 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1g1pA17 PRO 13 HD2 0.00 0.11 0.20 -0.04 3.68 3.94 1g1pA17 PRO 13 HD3 -0.00 0.09 0.06 -0.04 3.65 3.75 1g1pA17 ILE 14 H 0.00 0.39 0.23 -0.55 8.25 8.32 1g1pA17 ILE 14 HA 0.00 0.14 0.68 -0.75 4.18 4.25 1g1pA17 ILE 14 HB 0.00 -0.12 0.16 -0.04 1.89 1.89 1g1pA17 ILE 14 HG12 0.00 0.08 -0.07 -0.04 1.49 1.46 1g1pA17 ILE 14 HG13 0.00 0.02 -0.56 -0.04 1.21 0.63 1g1pA17 ILE 14 HG23 0.00 -0.00 -0.06 -0.04 0.93 0.83 1g1pA17 ILE 14 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.78 1g1pA17 LEU 15 H 0.00 0.15 0.24 -0.55 8.37 8.22 1g1pA17 LEU 15 HA 0.00 0.23 0.70 -0.75 4.35 4.54 1g1pA17 LEU 15 HB2 0.00 0.02 0.01 -0.04 1.64 1.63 1g1pA17 LEU 15 HB3 0.00 -0.04 0.15 -0.04 1.64 1.71 1g1pA17 LEU 15 HG 0.00 -0.05 -0.10 -0.04 1.64 1.46 1g1pA17 LEU 15 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1g1pA17 LEU 15 HD23 0.00 0.04 0.03 -0.04 0.89 0.92 1g1pA17 LYS 16 H 0.00 0.18 0.05 -0.55 8.42 8.09 1g1pA17 LYS 16 HA 0.00 0.12 0.35 -0.75 4.32 4.03 1g1pA17 LYS 16 HB2 0.00 -0.02 0.17 -0.04 1.87 1.99 1g1pA17 LYS 16 HB3 0.00 0.10 0.03 -0.04 1.79 1.88 1g1pA17 LYS 16 HG2 0.00 -0.07 0.02 -0.04 1.46 1.37 1g1pA17 LYS 16 HG3 0.00 0.01 0.01 -0.04 1.46 1.43 1g1pA17 LYS 16 HD2 -0.00 -0.01 -0.23 -0.04 1.69 1.41 1g1pA17 LYS 16 HD3 -0.00 -0.01 -0.08 -0.04 1.68 1.55 1g1pA17 LYS 16 HE2 -0.00 -0.03 -0.09 -0.04 2.99 2.83 1g1pA17 LYS 16 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1g1pA17 ASN 17 H 0.00 0.47 -0.01 -0.55 8.53 8.45 1g1pA17 ASN 17 HA 0.01 0.15 0.71 -0.75 4.76 4.86 1g1pA17 ASN 17 HB2 0.00 -0.10 0.10 -0.04 2.88 2.84 1g1pA17 ASN 17 HB3 0.01 0.01 0.25 -0.04 2.79 3.01 1g1pA17 ASN 17 HD21 0.00 -0.02 0.04 -0.04 7.03 7.02 1g1pA17 ASN 17 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 1g1pA17 GLY 18 H 0.01 0.48 0.28 -0.55 8.43 8.65 1g1pA17 GLY 18 HA2 0.01 0.34 0.33 -0.51 4.01 4.17 1g1pA17 GLY 18 HA3 0.01 -0.09 0.20 -0.51 4.01 3.63 1g1pA17 LEU 19 H 0.00 0.77 0.27 -0.55 8.37 8.86 1g1pA17 LEU 19 HA -0.00 0.07 0.28 -0.75 4.35 3.95 1g1pA17 LEU 19 HB2 -0.00 0.03 0.02 -0.04 1.64 1.65 1g1pA17 LEU 19 HB3 -0.00 0.04 -0.02 -0.04 1.64 1.62 1g1pA17 LEU 19 HG -0.01 0.16 -0.00 -0.04 1.64 1.74 1g1pA17 LEU 19 HD13 -0.01 -0.01 0.11 -0.04 0.93 0.98 1g1pA17 LEU 19 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81 1g1pA17 CYS 20 H -0.02 0.35 0.07 -0.55 8.50 8.36 1g1pA17 CYS 20 HA -0.02 0.13 0.85 -0.75 4.58 4.79 1g1pA17 CYS 20 HB2 -0.04 0.15 -0.39 -0.04 2.97 2.65 1g1pA17 CYS 20 HB3 -0.06 -0.08 -0.07 -0.04 2.97 2.72 1g1pA17 CYS 21 H -0.02 0.81 0.32 -0.55 8.50 9.06 1g1pA17 CYS 21 HA -0.01 0.10 0.33 -0.75 4.58 4.25 1g1pA17 CYS 21 HB2 -0.02 -0.05 0.05 -0.04 2.97 2.91 1g1pA17 CYS 21 HB3 -0.01 0.01 0.05 -0.04 2.97 2.98 1g1pA17 SER 22 H -0.05 0.09 -0.15 -0.55 8.46 7.80 1g1pA17 SER 22 HA -0.03 0.14 0.70 -0.75 4.49 4.54 1g1pA17 SER 22 HB2 -0.07 -0.03 0.12 -0.04 3.95 3.93 1g1pA17 SER 22 HB3 -0.06 -0.05 0.03 -0.04 3.93 3.81 1g1pA17 GLY 23 H -0.03 0.38 -0.68 -0.55 8.43 7.56 1g1pA17 GLY 23 HA2 -0.02 0.06 0.31 -0.51 4.01 3.85 1g1pA17 GLY 23 HA3 -0.03 0.11 0.63 -0.51 4.01 4.22 1g1pA17 ALA 24 H -0.05 0.30 -0.18 -0.55 8.40 7.93 1g1pA17 ALA 24 HA -0.03 0.11 0.19 -0.75 4.34 3.86 1g1pA17 ALA 24 HB3 -0.04 -0.02 -0.25 -0.04 1.41 1.07 1g1pA17 CYS 25 H -0.02 0.54 0.26 -0.55 8.50 8.73 1g1pA17 CYS 25 HA -0.03 0.14 0.74 -0.75 4.58 4.67 1g1pA17 CYS 25 HB2 -0.02 -0.06 -0.24 -0.04 2.97 2.61 1g1pA17 CYS 25 HB3 -0.01 -0.02 -0.02 -0.04 2.97 2.88 1g1pA17 VAL 26 H -0.00 0.65 0.06 -0.55 8.24 8.39 1g1pA17 VAL 26 HA 0.01 0.09 0.32 -0.75 4.13 3.80 1g1pA17 VAL 26 HB -0.01 0.09 0.08 -0.04 2.12 2.24 1g1pA17 VAL 26 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.82 1g1pA17 VAL 26 HG23 0.01 -0.03 0.12 -0.04 0.95 1.00 1g1pA17 GLY 27 H 0.03 0.12 0.14 -0.55 8.43 8.17 1g1pA17 GLY 27 HA2 0.07 0.20 0.37 -0.51 4.01 4.14 1g1pA17 GLY 27 HA3 0.09 -0.03 0.38 -0.51 4.01 3.94 1g1pA17 VAL 28 H 0.01 0.27 -0.56 -0.55 8.24 7.40 1g1pA17 VAL 28 HA -0.04 0.14 0.80 -0.75 4.13 4.28 1g1pA17 VAL 28 HB -0.14 0.08 -0.14 -0.04 2.12 1.89 1g1pA17 VAL 28 HG13 -0.34 -0.02 -0.29 -0.04 0.97 0.27 1g1pA17 VAL 28 HG23 -0.02 -0.04 -0.21 -0.04 0.95 0.65 1g1pA17 CYS 29 H -0.10 0.82 0.17 -0.55 8.50 8.85 1g1pA17 CYS 29 HA -0.08 0.13 0.66 -0.75 4.58 4.54 1g1pA17 CYS 29 HB2 -0.11 0.06 -0.50 -0.04 2.97 2.38 1g1pA17 CYS 29 HB3 -0.11 -0.05 -0.25 -0.04 2.97 2.52 1g1pA17 ALA 30 H -0.12 0.76 0.02 -0.55 8.40 8.51 1g1pA17 ALA 30 HA -0.40 0.11 0.66 -0.75 4.34 3.96 1g1pA17 ALA 30 HB3 -0.12 0.00 -0.17 -0.04 1.41 1.09 1g1pA17 ASP 31 H -0.10 0.73 0.28 -0.55 8.40 8.77 1g1pA17 ASP 31 HA -0.06 0.09 0.57 -0.75 4.63 4.47 1g1pA17 ASP 31 HB2 -0.04 0.05 0.12 -0.04 2.71 2.80 1g1pA17 ASP 31 HB3 -0.07 0.08 0.05 -0.04 2.70 2.72 1g1pA17 LEU 32 H -0.03 0.91 0.07 -0.55 8.37 8.77 1g1pA17 LEU 32 HA -0.02 0.16 0.29 -0.75 4.35 4.03 1g1pA17 LEU 32 HB2 -0.02 0.00 0.00 -0.04 1.64 1.59 1g1pA17 LEU 32 HB3 -0.01 0.04 0.07 -0.04 1.64 1.69 1g1pA17 LEU 32 HG -0.03 -0.05 -0.41 -0.04 1.64 1.11 1g1pA17 LEU 32 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 1g1pA17 LEU 32 HD23 -0.01 0.03 0.06 -0.04 0.89 0.93