============================================================================= 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 6.346 8.562 3.469 -99.200 -91.000 TYR 31 0.840 0.008 -6.082 3.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p8bA6 ALA 1 HA 0.01 -0.08 0.17 -0.75 4.34 3.68 1p8bA6 ALA 1 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.33 1p8bA6 SER 2 H 0.01 0.11 0.01 -0.55 8.46 8.04 1p8bA6 SER 2 HA 0.01 0.12 0.57 -0.75 4.49 4.43 1p8bA6 SER 2 HB2 0.01 -0.02 0.20 -0.04 3.95 4.09 1p8bA6 SER 2 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 1p8bA6 CYS 3 H 0.02 0.43 0.22 -0.55 8.50 8.62 1p8bA6 CYS 3 HA 0.02 0.15 0.80 -0.75 4.58 4.80 1p8bA6 CYS 3 HB2 0.02 -0.00 -0.40 -0.04 2.97 2.55 1p8bA6 CYS 3 HB3 0.03 -0.06 -0.18 -0.04 2.97 2.71 1p8bA6 ASN 4 H 0.03 0.26 0.10 -0.55 8.53 8.37 1p8bA6 ASN 4 HA 0.06 0.41 0.50 -0.75 4.76 4.98 1p8bA6 ASN 4 HB2 0.01 -0.04 0.11 -0.04 2.88 2.91 1p8bA6 ASN 4 HB3 0.02 0.19 0.11 -0.04 2.79 3.06 1p8bA6 ASN 4 HD21 0.01 0.09 -0.29 -0.04 7.03 6.80 1p8bA6 ASN 4 HD22 0.01 -0.01 -0.17 -0.04 7.74 7.53 1p8bA6 GLY 5 H 0.06 0.29 0.28 -0.55 8.43 8.51 1p8bA6 GLY 5 HA2 0.03 0.05 0.36 -0.51 4.01 3.94 1p8bA6 GLY 5 HA3 0.04 0.23 0.98 -0.51 4.01 4.75 1p8bA6 VAL 6 H 0.04 0.24 0.25 -0.55 8.24 8.22 1p8bA6 VAL 6 HA 0.10 0.21 1.23 -0.75 4.13 4.92 1p8bA6 VAL 6 HB 0.04 -0.04 0.16 -0.04 2.12 2.24 1p8bA6 VAL 6 HG13 0.04 0.05 0.10 -0.04 0.97 1.12 1p8bA6 VAL 6 HG23 0.05 -0.00 -0.07 -0.04 0.95 0.89 1p8bA6 CYS 7 H 0.05 0.42 -0.16 -0.55 8.50 8.26 1p8bA6 CYS 7 HA 0.03 0.22 0.70 -0.75 4.58 4.78 1p8bA6 CYS 7 HB2 0.02 -0.16 0.03 -0.04 2.97 2.82 1p8bA6 CYS 7 HB3 0.02 0.08 -0.25 -0.04 2.97 2.78 1p8bA6 SER 8 H 0.03 0.22 0.06 -0.55 8.46 8.23 1p8bA6 SER 8 HA 0.07 0.13 0.47 -0.75 4.49 4.40 1p8bA6 SER 8 HB2 0.04 0.14 -0.17 -0.04 3.95 3.92 1p8bA6 SER 8 HB3 0.07 -0.11 0.02 -0.04 3.93 3.86 1p8bA6 PRO 9 HA -0.01 0.12 0.32 -0.51 4.44 4.36 1p8bA6 PRO 9 HB2 -0.14 0.06 -0.06 -0.04 2.28 2.10 1p8bA6 PRO 9 HB3 -0.07 0.06 0.06 -0.04 2.02 2.03 1p8bA6 PRO 9 HG2 0.12 0.26 -0.11 -0.04 2.03 2.26 1p8bA6 PRO 9 HG3 0.03 -0.02 -0.14 -0.04 2.03 1.85 1p8bA6 PRO 9 HD2 0.33 0.11 -0.13 -0.04 3.68 3.95 1p8bA6 PRO 9 HD3 0.10 0.03 -0.37 -0.04 3.65 3.36 1p8bA6 PHE 10 H 0.45 -0.01 -0.38 -0.55 8.34 7.84 1p8bA6 PHE 10 HA -0.01 0.18 0.60 -0.75 4.62 4.64 1p8bA6 PHE 10 HB2 -0.00 -0.05 0.00 -0.04 3.15 3.06 1p8bA6 PHE 10 HB3 -0.00 0.01 -0.02 -0.04 3.06 3.01 1p8bA6 PHE 10 HD2 -0.01 -0.06 0.00 -0.04 7.28 7.18 1p8bA6 PHE 10 HE2 -0.01 0.15 0.10 -0.04 7.38 7.59 1p8bA6 PHE 10 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.26 1p8bA6 GLU 11 H 0.16 -0.09 -0.25 -0.55 8.60 7.87 1p8bA6 GLU 11 HA 0.07 0.04 0.33 -0.75 4.29 3.96 1p8bA6 GLU 11 HB2 0.05 -0.04 0.07 -0.04 2.09 2.13 1p8bA6 GLU 11 HB3 0.03 0.08 -0.15 -0.04 1.99 1.92 1p8bA6 GLU 11 HG2 0.07 -0.07 -0.03 -0.04 2.34 2.26 1p8bA6 GLU 11 HG3 0.03 -0.03 -0.04 -0.04 2.34 2.27 1p8bA6 MET 12 H 0.03 0.18 0.03 -0.55 8.47 8.17 1p8bA6 MET 12 HA 0.01 0.04 0.61 -0.75 4.52 4.42 1p8bA6 MET 12 HB2 0.01 0.13 -0.23 -0.04 2.15 2.02 1p8bA6 MET 12 HB3 0.01 -0.03 0.07 -0.04 2.03 2.04 1p8bA6 MET 12 HG2 -0.00 -0.02 0.02 -0.04 2.63 2.60 1p8bA6 MET 12 HG3 -0.00 -0.01 -0.03 -0.04 2.56 2.48 1p8bA6 MET 12 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.03 1p8bA6 PRO 13 HA 0.00 0.13 0.29 -0.51 4.44 4.35 1p8bA6 PRO 13 HB2 0.01 0.02 -0.47 -0.04 2.28 1.80 1p8bA6 PRO 13 HB3 0.00 0.01 -0.12 -0.04 2.02 1.87 1p8bA6 PRO 13 HG2 0.01 0.15 0.09 -0.04 2.03 2.23 1p8bA6 PRO 13 HG3 0.00 -0.01 0.04 -0.04 2.03 2.02 1p8bA6 PRO 13 HD2 0.01 0.04 0.17 -0.04 3.68 3.86 1p8bA6 PRO 13 HD3 0.01 0.12 0.39 -0.04 3.65 4.13 1p8bA6 PRO 14 HA 0.02 -0.01 0.25 -0.51 4.44 4.20 1p8bA6 PRO 14 HB2 -0.00 -0.14 -0.13 -0.04 2.28 1.97 1p8bA6 PRO 14 HB3 0.01 0.35 0.09 -0.04 2.02 2.43 1p8bA6 PRO 14 HG2 -0.01 -0.01 0.01 -0.04 2.03 1.99 1p8bA6 PRO 14 HG3 -0.01 0.09 0.08 -0.04 2.03 2.14 1p8bA6 PRO 14 HD2 -0.00 0.08 0.12 -0.04 3.68 3.84 1p8bA6 PRO 14 HD3 -0.00 0.23 0.23 -0.04 3.65 4.07 1p8bA6 CYS 15 H 0.02 0.11 0.05 -0.55 8.50 8.13 1p8bA6 CYS 15 HA 0.02 0.05 0.32 -0.75 4.58 4.22 1p8bA6 CYS 15 HB2 0.02 -0.10 -0.45 -0.04 2.97 2.40 1p8bA6 CYS 15 HB3 0.01 0.17 0.10 -0.04 2.97 3.21 1p8bA6 GLY 16 H 0.01 0.46 -1.35 -0.55 8.43 7.00 1p8bA6 GLY 16 HA2 0.01 0.06 0.20 -0.51 4.01 3.76 1p8bA6 GLY 16 HA3 0.01 0.12 0.64 -0.51 4.01 4.28 1p8bA6 THR 17 H 0.01 0.15 -0.11 -0.55 8.28 7.78 1p8bA6 THR 17 HA 0.01 0.17 0.79 -0.75 4.39 4.60 1p8bA6 THR 17 HB 0.01 0.07 0.01 -0.04 4.32 4.37 1p8bA6 THR 17 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 1p8bA6 SER 18 H 0.00 0.18 0.17 -0.55 8.46 8.26 1p8bA6 SER 18 HA 0.00 0.19 0.48 -0.75 4.49 4.40 1p8bA6 SER 18 HB2 0.00 -0.03 0.07 -0.04 3.95 3.95 1p8bA6 SER 18 HB3 -0.00 0.05 0.11 -0.04 3.93 4.05 1p8bA6 ALA 19 H 0.00 -0.08 -0.27 -0.55 8.40 7.51 1p8bA6 ALA 19 HA 0.00 0.10 0.41 -0.75 4.34 4.10 1p8bA6 ALA 19 HB3 0.00 -0.02 0.02 -0.04 1.41 1.37 1p8bA6 CYS 20 H 0.00 0.08 -0.54 -0.55 8.50 7.49 1p8bA6 CYS 20 HA 0.01 0.13 0.69 -0.75 4.58 4.65 1p8bA6 CYS 20 HB2 0.01 -0.09 -0.12 -0.04 2.97 2.73 1p8bA6 CYS 20 HB3 0.01 0.12 -0.10 -0.04 2.97 2.96 1p8bA6 ARG 21 H 0.01 0.37 0.18 -0.55 8.46 8.46 1p8bA6 ARG 21 HA -0.01 0.18 0.78 -0.75 4.34 4.53 1p8bA6 ARG 21 HB2 -0.03 -0.01 0.01 -0.04 1.90 1.84 1p8bA6 ARG 21 HB3 -0.01 0.06 -0.18 -0.04 1.80 1.63 1p8bA6 ARG 21 HG2 -0.00 0.02 -0.14 -0.04 1.67 1.51 1p8bA6 ARG 21 HG3 -0.02 -0.08 -0.23 -0.04 1.67 1.29 1p8bA6 ARG 21 HD2 -0.01 -0.00 -0.10 -0.04 3.22 3.07 1p8bA6 ARG 21 HD3 -0.01 0.00 -0.20 -0.04 3.22 2.97 1p8bA6 CYS 22 H -0.03 0.22 0.08 -0.55 8.50 8.22 1p8bA6 CYS 22 HA -0.06 0.14 0.76 -0.75 4.58 4.66 1p8bA6 CYS 22 HB2 -0.02 -0.02 -0.22 -0.04 2.97 2.67 1p8bA6 CYS 22 HB3 -0.03 0.09 -0.05 -0.04 2.97 2.94 1p8bA6 ILE 23 H -0.28 0.68 0.22 -0.55 8.25 8.31 1p8bA6 ILE 23 HA -0.20 0.24 0.74 -0.75 4.18 4.21 1p8bA6 ILE 23 HB -1.47 -0.10 0.23 -0.04 1.89 0.51 1p8bA6 ILE 23 HG12 -0.30 0.08 -0.04 -0.04 1.49 1.19 1p8bA6 ILE 23 HG13 -0.33 -0.03 -0.04 -0.04 1.21 0.77 1p8bA6 ILE 23 HG23 -0.28 0.02 -0.09 -0.04 0.93 0.53 1p8bA6 ILE 23 HD13 -0.10 0.01 -0.17 -0.04 0.88 0.59 1p8bA6 PRO 24 HA -0.04 0.07 0.33 -0.51 4.44 4.29 1p8bA6 PRO 24 HB2 -0.03 0.02 0.28 -0.04 2.28 2.51 1p8bA6 PRO 24 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 1p8bA6 PRO 24 HG2 -0.06 0.03 0.11 -0.04 2.03 2.07 1p8bA6 PRO 24 HG3 -0.06 0.06 0.03 -0.04 2.03 2.02 1p8bA6 PRO 24 HD2 -0.09 0.07 0.14 -0.04 3.68 3.76 1p8bA6 PRO 24 HD3 -0.10 0.46 0.40 -0.04 3.65 4.36 1p8bA6 VAL 25 H -0.08 0.41 0.23 -0.55 8.24 8.25 1p8bA6 VAL 25 HA 0.01 0.12 0.56 -0.75 4.13 4.06 1p8bA6 VAL 25 HB 0.11 -0.02 0.20 -0.04 2.12 2.36 1p8bA6 VAL 25 HG13 0.12 -0.01 -0.07 -0.04 0.97 0.96 1p8bA6 VAL 25 HG23 0.19 0.01 0.02 -0.04 0.95 1.13 1p8bA6 GLY 26 H 0.02 0.40 -0.84 -0.55 8.43 7.46 1p8bA6 GLY 26 HA2 0.03 0.03 0.42 -0.51 4.01 3.98 1p8bA6 GLY 26 HA3 0.04 -0.00 0.33 -0.51 4.01 3.86 1p8bA6 LEU 27 H 0.04 0.13 0.15 -0.55 8.37 8.15 1p8bA6 LEU 27 HA 0.07 0.14 0.47 -0.75 4.35 4.29 1p8bA6 LEU 27 HB2 0.04 -0.08 0.16 -0.04 1.64 1.72 1p8bA6 LEU 27 HB3 0.07 0.05 0.05 -0.04 1.64 1.77 1p8bA6 LEU 27 HG 0.03 -0.03 0.11 -0.04 1.64 1.71 1p8bA6 LEU 27 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1p8bA6 LEU 27 HD23 0.04 0.02 0.02 -0.04 0.89 0.93 1p8bA6 VAL 28 H 0.05 0.05 -0.02 -0.55 8.24 7.77 1p8bA6 VAL 28 HA 0.31 0.24 0.86 -0.75 4.13 4.78 1p8bA6 VAL 28 HB -0.32 -0.01 0.18 -0.04 2.12 1.93 1p8bA6 VAL 28 HG13 -0.21 0.06 -0.17 -0.04 0.97 0.61 1p8bA6 VAL 28 HG23 -0.07 -0.01 -0.03 -0.04 0.95 0.80 1p8bA6 ILE 29 H 0.07 0.13 -0.29 -0.55 8.25 7.61 1p8bA6 ILE 29 HA 0.04 0.28 0.90 -0.75 4.18 4.66 1p8bA6 ILE 29 HB 0.02 0.00 -0.15 -0.04 1.89 1.72 1p8bA6 ILE 29 HG12 0.05 0.11 0.06 -0.04 1.49 1.67 1p8bA6 ILE 29 HG13 0.03 0.14 0.20 -0.04 1.21 1.54 1p8bA6 ILE 29 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.82 1p8bA6 ILE 29 HD13 0.03 -0.02 0.01 -0.04 0.88 0.86 1p8bA6 GLY 30 H 0.04 0.54 0.14 -0.55 8.43 8.61 1p8bA6 GLY 30 HA2 0.01 0.03 0.58 -0.51 4.01 4.12 1p8bA6 GLY 30 HA3 -0.04 0.09 0.20 -0.51 4.01 3.75 1p8bA6 TYR 31 H -0.28 0.52 0.30 -0.55 8.29 8.29 1p8bA6 TYR 31 HA 0.01 0.04 1.10 -0.75 4.56 4.96 1p8bA6 TYR 31 HB2 0.01 0.21 0.24 -0.04 3.06 3.47 1p8bA6 TYR 31 HB3 0.01 -0.02 -0.06 -0.04 2.98 2.87 1p8bA6 TYR 31 HD2 0.01 0.08 -0.30 -0.04 7.15 6.90 1p8bA6 TYR 31 HE2 0.01 0.00 -0.05 -0.04 6.85 6.77 1p8bA6 CYS 32 H 0.15 0.41 -0.19 -0.55 8.50 8.32 1p8bA6 CYS 32 HA 0.04 0.14 0.45 -0.75 4.58 4.45 1p8bA6 CYS 32 HB2 0.07 -0.17 -0.35 -0.04 2.97 2.48 1p8bA6 CYS 32 HB3 0.05 0.04 -0.23 -0.04 2.97 2.79 1p8bA6 ARG 33 H 0.04 0.72 0.32 -0.55 8.46 8.99 1p8bA6 ARG 33 HA 0.11 0.17 0.77 -0.75 4.34 4.64 1p8bA6 ARG 33 HB2 0.36 0.01 -0.13 -0.04 1.90 2.09 1p8bA6 ARG 33 HB3 0.05 0.01 -0.02 -0.04 1.80 1.81 1p8bA6 ARG 33 HG2 0.06 0.23 -0.27 -0.04 1.67 1.65 1p8bA6 ARG 33 HG3 0.11 -0.05 0.09 -0.04 1.67 1.78 1p8bA6 ARG 33 HD2 0.09 0.01 -0.07 -0.04 3.22 3.21 1p8bA6 ARG 33 HD3 0.08 -0.14 -0.02 -0.04 3.22 3.10 1p8bA6 ASN 34 H 0.05 0.19 0.17 -0.55 8.53 8.40 1p8bA6 ASN 34 HA 0.02 0.10 0.56 -0.75 4.76 4.68 1p8bA6 ASN 34 HB2 0.02 0.05 0.09 -0.04 2.88 3.00 1p8bA6 ASN 34 HB3 0.02 0.12 0.13 -0.04 2.79 3.02 1p8bA6 ASN 34 HD21 0.02 0.22 0.25 -0.04 7.03 7.48 1p8bA6 ASN 34 HD22 0.02 -0.07 0.12 -0.04 7.74 7.76 1p8bA6 PRO 35 HA 0.01 0.12 0.33 -0.51 4.44 4.39 1p8bA6 PRO 35 HB2 0.00 0.01 0.09 -0.04 2.28 2.34 1p8bA6 PRO 35 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 1p8bA6 PRO 35 HG2 0.00 0.25 0.11 -0.04 2.03 2.35 1p8bA6 PRO 35 HG3 0.00 0.01 -0.09 -0.04 2.03 1.91 1p8bA6 PRO 35 HD2 0.01 0.12 0.18 -0.04 3.68 3.94 1p8bA6 PRO 35 HD3 0.01 -0.02 0.35 -0.04 3.65 3.95 1p8bA6 SER 36 H 0.02 0.18 -1.21 -0.55 8.46 6.90 1p8bA6 SER 36 HA 0.01 0.15 0.64 -0.75 4.49 4.53 1p8bA6 SER 36 HB2 0.01 -0.00 -0.04 -0.04 3.95 3.88 1p8bA6 SER 36 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 1p8bA6 GLY 37 H 0.02 0.29 -0.11 -0.55 8.43 8.07 1p8bA6 GLY 37 HA2 0.01 0.17 0.38 -0.51 4.01 4.06 1p8bA6 GLY 37 HA3 0.02 0.03 0.12 -0.51 4.01 3.67