============================================================================= 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. PHE 10 1.000 6.177 8.376 3.547 -99.200 -91.000 TYR 31 0.840 -0.199 -5.876 3.272 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p8bA12 ALA 1 HA 0.01 -0.13 0.23 -0.75 4.34 3.69 1p8bA12 ALA 1 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1p8bA12 SER 2 H 0.01 0.04 0.09 -0.55 8.46 8.05 1p8bA12 SER 2 HA 0.01 0.04 0.41 -0.75 4.49 4.20 1p8bA12 SER 2 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 1p8bA12 SER 2 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 1p8bA12 CYS 3 H 0.02 0.08 0.09 -0.55 8.50 8.14 1p8bA12 CYS 3 HA 0.03 0.19 0.40 -0.75 4.58 4.45 1p8bA12 CYS 3 HB2 0.03 -0.09 0.16 -0.04 2.97 3.03 1p8bA12 CYS 3 HB3 0.03 -0.03 -0.11 -0.04 2.97 2.82 1p8bA12 ASN 4 H 0.03 0.71 -0.03 -0.55 8.53 8.70 1p8bA12 ASN 4 HA 0.06 0.23 0.81 -0.75 4.76 5.11 1p8bA12 ASN 4 HB2 0.01 -0.02 -0.02 -0.04 2.88 2.80 1p8bA12 ASN 4 HB3 0.01 -0.03 -0.01 -0.04 2.79 2.72 1p8bA12 ASN 4 HD21 0.01 -0.04 -0.17 -0.04 7.03 6.78 1p8bA12 ASN 4 HD22 0.01 0.00 -0.11 -0.04 7.74 7.60 1p8bA12 GLY 5 H 0.08 0.34 0.20 -0.55 8.43 8.50 1p8bA12 GLY 5 HA2 0.03 0.00 0.36 -0.51 4.01 3.90 1p8bA12 GLY 5 HA3 0.04 0.18 0.58 -0.51 4.01 4.30 1p8bA12 VAL 6 H 0.04 0.14 0.20 -0.55 8.24 8.08 1p8bA12 VAL 6 HA 0.11 0.18 1.02 -0.75 4.13 4.68 1p8bA12 VAL 6 HB 0.04 -0.03 0.16 -0.04 2.12 2.25 1p8bA12 VAL 6 HG13 0.05 0.07 0.05 -0.04 0.97 1.10 1p8bA12 VAL 6 HG23 0.05 -0.01 0.01 -0.04 0.95 0.96 1p8bA12 CYS 7 H 0.06 0.62 0.03 -0.55 8.50 8.66 1p8bA12 CYS 7 HA 0.04 0.11 0.70 -0.75 4.58 4.67 1p8bA12 CYS 7 HB2 0.02 0.10 -0.18 -0.04 2.97 2.87 1p8bA12 CYS 7 HB3 0.03 0.07 -0.32 -0.04 2.97 2.71 1p8bA12 SER 8 H 0.05 0.15 0.11 -0.55 8.46 8.22 1p8bA12 SER 8 HA 0.10 0.15 0.62 -0.75 4.49 4.60 1p8bA12 SER 8 HB2 0.05 0.10 0.13 -0.04 3.95 4.18 1p8bA12 SER 8 HB3 0.08 -0.04 0.17 -0.04 3.93 4.10 1p8bA12 PRO 9 HA -0.02 0.12 0.22 -0.51 4.44 4.25 1p8bA12 PRO 9 HB2 -0.25 0.05 -0.10 -0.04 2.28 1.94 1p8bA12 PRO 9 HB3 -0.10 0.08 0.01 -0.04 2.02 1.96 1p8bA12 PRO 9 HG2 0.09 0.16 -0.20 -0.04 2.03 2.05 1p8bA12 PRO 9 HG3 0.02 0.02 -0.25 -0.04 2.03 1.78 1p8bA12 PRO 9 HD2 0.38 0.11 -0.15 -0.04 3.68 3.97 1p8bA12 PRO 9 HD3 0.12 0.04 -0.16 -0.04 3.65 3.61 1p8bA12 PHE 10 H 0.45 -0.06 -0.55 -0.55 8.34 7.64 1p8bA12 PHE 10 HA -0.01 0.18 0.59 -0.75 4.62 4.63 1p8bA12 PHE 10 HB2 -0.00 -0.05 -0.01 -0.04 3.15 3.04 1p8bA12 PHE 10 HB3 -0.00 0.01 -0.00 -0.04 3.06 3.03 1p8bA12 PHE 10 HD2 -0.00 -0.06 -0.02 -0.04 7.28 7.16 1p8bA12 PHE 10 HE2 -0.00 0.03 0.06 -0.04 7.38 7.43 1p8bA12 PHE 10 HZ -0.00 0.03 0.00 -0.04 7.32 7.32 1p8bA12 GLU 11 H 0.16 -0.06 -0.25 -0.55 8.60 7.90 1p8bA12 GLU 11 HA 0.07 0.03 0.39 -0.75 4.29 4.02 1p8bA12 GLU 11 HB2 0.06 0.04 0.14 -0.04 2.09 2.29 1p8bA12 GLU 11 HB3 0.04 0.03 -0.09 -0.04 1.99 1.93 1p8bA12 GLU 11 HG2 0.07 -0.07 0.02 -0.04 2.34 2.32 1p8bA12 GLU 11 HG3 0.04 -0.07 0.06 -0.04 2.34 2.33 1p8bA12 MET 12 H 0.03 0.19 0.12 -0.55 8.47 8.27 1p8bA12 MET 12 HA 0.01 0.05 0.69 -0.75 4.52 4.52 1p8bA12 MET 12 HB2 0.01 -0.02 0.06 -0.04 2.15 2.16 1p8bA12 MET 12 HB3 0.00 -0.02 -0.01 -0.04 2.03 1.95 1p8bA12 MET 12 HG2 -0.01 0.04 -0.11 -0.04 2.63 2.51 1p8bA12 MET 12 HG3 0.01 0.15 -0.66 -0.04 2.56 2.02 1p8bA12 MET 12 HE3 0.00 -0.02 -0.00 -0.04 2.10 2.04 1p8bA12 PRO 13 HA 0.00 0.17 0.36 -0.51 4.44 4.46 1p8bA12 PRO 13 HB2 0.00 0.02 -0.18 -0.04 2.28 2.09 1p8bA12 PRO 13 HB3 0.00 0.04 -0.05 -0.04 2.02 1.97 1p8bA12 PRO 13 HG2 0.01 -0.09 0.02 -0.04 2.03 1.92 1p8bA12 PRO 13 HG3 0.00 0.05 -0.03 -0.04 2.03 2.01 1p8bA12 PRO 13 HD2 0.01 0.06 0.23 -0.04 3.68 3.93 1p8bA12 PRO 13 HD3 0.01 0.11 0.21 -0.04 3.65 3.94 1p8bA12 PRO 14 HA 0.02 -0.02 0.34 -0.51 4.44 4.26 1p8bA12 PRO 14 HB2 -0.00 0.01 -0.10 -0.04 2.28 2.15 1p8bA12 PRO 14 HB3 0.00 -0.01 -0.07 -0.04 2.02 1.90 1p8bA12 PRO 14 HG2 -0.02 -0.05 0.08 -0.04 2.03 2.01 1p8bA12 PRO 14 HG3 -0.01 0.33 0.09 -0.04 2.03 2.40 1p8bA12 PRO 14 HD2 -0.01 0.27 0.23 -0.04 3.68 4.14 1p8bA12 PRO 14 HD3 -0.00 0.07 0.28 -0.04 3.65 3.95 1p8bA12 CYS 15 H 0.02 0.11 0.14 -0.55 8.50 8.22 1p8bA12 CYS 15 HA 0.02 0.02 0.25 -0.75 4.58 4.11 1p8bA12 CYS 15 HB2 0.01 0.19 -0.21 -0.04 2.97 2.92 1p8bA12 CYS 15 HB3 0.02 0.04 0.02 -0.04 2.97 3.01 1p8bA12 GLY 16 H 0.01 0.27 -0.54 -0.55 8.43 7.63 1p8bA12 GLY 16 HA2 0.01 0.02 0.18 -0.51 4.01 3.70 1p8bA12 GLY 16 HA3 0.01 0.03 0.35 -0.51 4.01 3.88 1p8bA12 THR 17 H 0.00 0.26 -0.34 -0.55 8.28 7.66 1p8bA12 THR 17 HA 0.00 0.02 0.45 -0.75 4.39 4.11 1p8bA12 THR 17 HB 0.01 0.30 -0.21 -0.04 4.32 4.37 1p8bA12 THR 17 HG23 0.01 0.03 -0.19 -0.04 1.22 1.03 1p8bA12 SER 18 H 0.00 0.12 0.15 -0.55 8.46 8.19 1p8bA12 SER 18 HA -0.01 0.30 0.88 -0.75 4.49 4.91 1p8bA12 SER 18 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.92 1p8bA12 SER 18 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 1p8bA12 ALA 19 H -0.00 -0.06 0.03 -0.55 8.40 7.83 1p8bA12 ALA 19 HA -0.00 0.13 0.58 -0.75 4.34 4.30 1p8bA12 ALA 19 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 1p8bA12 CYS 20 H 0.00 -0.01 -0.15 -0.55 8.50 7.79 1p8bA12 CYS 20 HA 0.00 0.11 0.79 -0.75 4.58 4.73 1p8bA12 CYS 20 HB2 0.01 0.03 -0.12 -0.04 2.97 2.84 1p8bA12 CYS 20 HB3 0.01 0.08 -0.36 -0.04 2.97 2.66 1p8bA12 ARG 21 H -0.01 0.33 0.21 -0.55 8.46 8.43 1p8bA12 ARG 21 HA -0.03 0.18 0.76 -0.75 4.34 4.50 1p8bA12 ARG 21 HB2 -0.05 0.03 -0.01 -0.04 1.90 1.84 1p8bA12 ARG 21 HB3 -0.03 0.02 -0.01 -0.04 1.80 1.74 1p8bA12 ARG 21 HG2 -0.02 0.07 0.07 -0.04 1.67 1.75 1p8bA12 ARG 21 HG3 -0.06 -0.04 -0.20 -0.04 1.67 1.34 1p8bA12 ARG 21 HD2 -0.03 -0.05 -0.07 -0.04 3.22 3.03 1p8bA12 ARG 21 HD3 -0.04 0.02 -0.07 -0.04 3.22 3.09 1p8bA12 CYS 22 H -0.05 0.19 0.11 -0.55 8.50 8.20 1p8bA12 CYS 22 HA -0.09 0.07 0.59 -0.75 4.58 4.40 1p8bA12 CYS 22 HB2 -0.03 0.02 -0.11 -0.04 2.97 2.81 1p8bA12 CYS 22 HB3 -0.05 0.05 0.00 -0.04 2.97 2.93 1p8bA12 ILE 23 H -0.33 0.73 0.23 -0.55 8.25 8.33 1p8bA12 ILE 23 HA -0.20 0.20 0.69 -0.75 4.18 4.12 1p8bA12 ILE 23 HB -1.31 -0.13 0.30 -0.04 1.89 0.71 1p8bA12 ILE 23 HG12 -0.45 0.15 0.11 -0.04 1.49 1.25 1p8bA12 ILE 23 HG13 -0.62 -0.03 0.02 -0.04 1.21 0.53 1p8bA12 ILE 23 HG23 -0.21 0.01 -0.05 -0.04 0.93 0.64 1p8bA12 ILE 23 HD13 -0.13 0.01 -0.13 -0.04 0.88 0.58 1p8bA12 PRO 24 HA -0.03 0.03 0.33 -0.51 4.44 4.26 1p8bA12 PRO 24 HB2 -0.04 0.05 0.23 -0.04 2.28 2.48 1p8bA12 PRO 24 HB3 -0.05 0.01 0.06 -0.04 2.02 2.00 1p8bA12 PRO 24 HG2 -0.07 0.01 0.09 -0.04 2.03 2.03 1p8bA12 PRO 24 HG3 -0.08 0.06 0.03 -0.04 2.03 2.00 1p8bA12 PRO 24 HD2 -0.08 0.06 0.13 -0.04 3.68 3.75 1p8bA12 PRO 24 HD3 -0.11 0.47 0.44 -0.04 3.65 4.40 1p8bA12 VAL 25 H -0.04 0.44 0.23 -0.55 8.24 8.32 1p8bA12 VAL 25 HA 0.03 0.06 0.45 -0.75 4.13 3.91 1p8bA12 VAL 25 HB 0.11 -0.02 0.02 -0.04 2.12 2.18 1p8bA12 VAL 25 HG13 0.21 -0.01 -0.00 -0.04 0.97 1.12 1p8bA12 VAL 25 HG23 0.16 -0.02 0.11 -0.04 0.95 1.16 1p8bA12 GLY 26 H 0.05 0.37 0.15 -0.55 8.43 8.46 1p8bA12 GLY 26 HA2 0.04 0.14 0.68 -0.51 4.01 4.36 1p8bA12 GLY 26 HA3 0.05 -0.12 0.36 -0.51 4.01 3.79 1p8bA12 LEU 27 H 0.04 0.07 0.16 -0.55 8.37 8.09 1p8bA12 LEU 27 HA 0.06 0.21 0.54 -0.75 4.35 4.41 1p8bA12 LEU 27 HB2 0.04 -0.09 0.15 -0.04 1.64 1.70 1p8bA12 LEU 27 HB3 0.06 0.05 0.05 -0.04 1.64 1.76 1p8bA12 LEU 27 HG 0.03 -0.04 0.09 -0.04 1.64 1.68 1p8bA12 LEU 27 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 1p8bA12 LEU 27 HD23 0.03 0.03 -0.00 -0.04 0.89 0.90 1p8bA12 VAL 28 H 0.07 0.02 0.02 -0.55 8.24 7.80 1p8bA12 VAL 28 HA 0.40 0.25 0.78 -0.75 4.13 4.81 1p8bA12 VAL 28 HB -0.19 -0.02 0.19 -0.04 2.12 2.06 1p8bA12 VAL 28 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.79 1p8bA12 VAL 28 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.84 1p8bA12 ILE 29 H 0.09 0.22 -0.27 -0.55 8.25 7.74 1p8bA12 ILE 29 HA 0.07 0.13 0.67 -0.75 4.18 4.30 1p8bA12 ILE 29 HB 0.04 0.07 -0.15 -0.04 1.89 1.81 1p8bA12 ILE 29 HG12 0.06 0.12 -0.04 -0.04 1.49 1.59 1p8bA12 ILE 29 HG13 0.05 -0.01 0.05 -0.04 1.21 1.26 1p8bA12 ILE 29 HG23 0.04 -0.03 -0.01 -0.04 0.93 0.89 1p8bA12 ILE 29 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.85 1p8bA12 GLY 30 H 0.06 0.32 0.21 -0.55 8.43 8.47 1p8bA12 GLY 30 HA2 0.06 -0.06 0.77 -0.51 4.01 4.26 1p8bA12 GLY 30 HA3 -0.02 0.17 0.39 -0.51 4.01 4.04 1p8bA12 TYR 31 H -0.24 0.53 0.37 -0.55 8.29 8.39 1p8bA12 TYR 31 HA 0.01 0.02 1.13 -0.75 4.56 4.96 1p8bA12 TYR 31 HB2 0.01 0.11 0.06 -0.04 3.06 3.20 1p8bA12 TYR 31 HB3 0.01 -0.05 -0.14 -0.04 2.98 2.76 1p8bA12 TYR 31 HD2 0.01 0.08 -0.23 -0.04 7.15 6.97 1p8bA12 TYR 31 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 1p8bA12 CYS 32 H 0.12 0.61 0.19 -0.55 8.50 8.87 1p8bA12 CYS 32 HA -0.02 0.09 0.52 -0.75 4.58 4.42 1p8bA12 CYS 32 HB2 0.06 -0.02 -0.16 -0.04 2.97 2.80 1p8bA12 CYS 32 HB3 0.03 0.03 -0.34 -0.04 2.97 2.65 1p8bA12 ARG 33 H -0.01 0.85 0.33 -0.55 8.46 9.07 1p8bA12 ARG 33 HA 0.10 0.27 0.88 -0.75 4.34 4.83 1p8bA12 ARG 33 HB2 0.36 0.02 -0.13 -0.04 1.90 2.10 1p8bA12 ARG 33 HB3 0.03 -0.01 0.04 -0.04 1.80 1.82 1p8bA12 ARG 33 HG2 0.07 0.11 -0.14 -0.04 1.67 1.66 1p8bA12 ARG 33 HG3 0.11 -0.04 0.12 -0.04 1.67 1.82 1p8bA12 ARG 33 HD2 0.17 -0.04 -0.02 -0.04 3.22 3.29 1p8bA12 ARG 33 HD3 0.10 0.12 0.02 -0.04 3.22 3.42 1p8bA12 ASN 34 H 0.04 0.21 0.18 -0.55 8.53 8.42 1p8bA12 ASN 34 HA 0.01 0.10 0.56 -0.75 4.76 4.68 1p8bA12 ASN 34 HB2 0.01 0.06 0.03 -0.04 2.88 2.94 1p8bA12 ASN 34 HB3 0.02 0.02 0.11 -0.04 2.79 2.90 1p8bA12 ASN 34 HD21 0.02 -0.02 0.08 -0.04 7.03 7.07 1p8bA12 ASN 34 HD22 0.02 0.04 0.01 -0.04 7.74 7.77 1p8bA12 PRO 35 HA 0.00 0.08 0.41 -0.51 4.44 4.42 1p8bA12 PRO 35 HB2 0.00 0.01 0.18 -0.04 2.28 2.43 1p8bA12 PRO 35 HB3 -0.00 0.03 0.19 -0.04 2.02 2.19 1p8bA12 PRO 35 HG2 -0.00 0.15 0.19 -0.04 2.03 2.33 1p8bA12 PRO 35 HG3 -0.01 0.00 0.18 -0.04 2.03 2.17 1p8bA12 PRO 35 HD2 0.00 0.08 0.14 -0.04 3.68 3.87 1p8bA12 PRO 35 HD3 0.00 0.02 0.41 -0.04 3.65 4.04 1p8bA12 SER 36 H 0.01 0.39 -1.23 -0.55 8.46 7.08 1p8bA12 SER 36 HA 0.01 0.20 0.77 -0.75 4.49 4.71 1p8bA12 SER 36 HB2 0.01 0.01 -0.18 -0.04 3.95 3.75 1p8bA12 SER 36 HB3 0.01 -0.01 -0.00 -0.04 3.93 3.88 1p8bA12 GLY 37 H 0.02 0.15 -0.13 -0.55 8.43 7.93 1p8bA12 GLY 37 HA2 0.02 0.07 0.18 -0.51 4.01 3.77 1p8bA12 GLY 37 HA3 0.03 0.09 0.27 -0.51 4.01 3.89