============================================================================= 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 7.193 8.768 1.867 -99.200 -91.000 TYR 31 0.840 -0.119 -6.084 3.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p8bA9 ALA 1 HA 0.01 -0.06 0.18 -0.75 4.34 3.71 1p8bA9 ALA 1 HB3 0.01 -0.02 -0.06 -0.04 1.41 1.29 1p8bA9 SER 2 H 0.01 0.09 0.03 -0.55 8.46 8.05 1p8bA9 SER 2 HA 0.01 0.13 0.59 -0.75 4.49 4.46 1p8bA9 SER 2 HB2 0.01 -0.00 0.10 -0.04 3.95 4.01 1p8bA9 SER 2 HB3 0.01 -0.02 0.17 -0.04 3.93 4.05 1p8bA9 CYS 3 H 0.02 0.34 0.20 -0.55 8.50 8.51 1p8bA9 CYS 3 HA 0.02 0.12 0.66 -0.75 4.58 4.62 1p8bA9 CYS 3 HB2 0.03 -0.11 -0.12 -0.04 2.97 2.74 1p8bA9 CYS 3 HB3 0.04 -0.01 -0.41 -0.04 2.97 2.54 1p8bA9 ASN 4 H 0.03 0.16 -0.08 -0.55 8.53 8.09 1p8bA9 ASN 4 HA 0.06 0.26 0.52 -0.75 4.76 4.85 1p8bA9 ASN 4 HB2 0.02 0.24 0.06 -0.04 2.88 3.15 1p8bA9 ASN 4 HB3 0.01 -0.07 -0.03 -0.04 2.79 2.66 1p8bA9 ASN 4 HD21 -0.01 0.07 0.11 -0.04 7.03 7.16 1p8bA9 ASN 4 HD22 -0.04 -0.04 0.03 -0.04 7.74 7.65 1p8bA9 GLY 5 H 0.08 0.42 0.26 -0.55 8.43 8.65 1p8bA9 GLY 5 HA2 0.03 0.06 0.35 -0.51 4.01 3.94 1p8bA9 GLY 5 HA3 0.04 0.11 0.61 -0.51 4.01 4.26 1p8bA9 VAL 6 H 0.04 0.21 0.23 -0.55 8.24 8.17 1p8bA9 VAL 6 HA 0.11 0.25 1.23 -0.75 4.13 4.96 1p8bA9 VAL 6 HB 0.03 -0.04 0.13 -0.04 2.12 2.21 1p8bA9 VAL 6 HG13 0.04 0.05 0.01 -0.04 0.97 1.03 1p8bA9 VAL 6 HG23 0.05 0.01 -0.09 -0.04 0.95 0.87 1p8bA9 CYS 7 H 0.06 0.57 -0.10 -0.55 8.50 8.47 1p8bA9 CYS 7 HA 0.03 0.12 0.77 -0.75 4.58 4.75 1p8bA9 CYS 7 HB2 0.02 0.09 -0.21 -0.04 2.97 2.83 1p8bA9 CYS 7 HB3 0.03 0.06 -0.35 -0.04 2.97 2.67 1p8bA9 SER 8 H 0.04 0.14 0.13 -0.55 8.46 8.23 1p8bA9 SER 8 HA 0.08 0.20 0.67 -0.75 4.49 4.68 1p8bA9 SER 8 HB2 0.07 -0.12 0.17 -0.04 3.95 4.02 1p8bA9 SER 8 HB3 0.05 0.17 0.14 -0.04 3.93 4.24 1p8bA9 PRO 9 HA 0.03 0.11 0.22 -0.51 4.44 4.29 1p8bA9 PRO 9 HB2 -0.05 0.04 -0.07 -0.04 2.28 2.16 1p8bA9 PRO 9 HB3 -0.02 0.05 0.04 -0.04 2.02 2.04 1p8bA9 PRO 9 HG2 0.09 0.16 -0.14 -0.04 2.03 2.10 1p8bA9 PRO 9 HG3 0.04 0.03 -0.17 -0.04 2.03 1.88 1p8bA9 PRO 9 HD2 0.31 0.13 -0.10 -0.04 3.68 3.99 1p8bA9 PRO 9 HD3 0.11 0.09 -0.13 -0.04 3.65 3.67 1p8bA9 PHE 10 H 0.44 -0.07 -0.78 -0.55 8.34 7.37 1p8bA9 PHE 10 HA -0.01 0.17 0.58 -0.75 4.62 4.61 1p8bA9 PHE 10 HB2 -0.00 -0.06 0.02 -0.04 3.15 3.06 1p8bA9 PHE 10 HB3 -0.00 0.01 -0.02 -0.04 3.06 3.01 1p8bA9 PHE 10 HD2 -0.00 -0.06 -0.04 -0.04 7.28 7.14 1p8bA9 PHE 10 HE2 -0.00 0.01 0.02 -0.04 7.38 7.37 1p8bA9 PHE 10 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.27 1p8bA9 GLU 11 H 0.16 0.06 -0.10 -0.55 8.60 8.17 1p8bA9 GLU 11 HA 0.07 0.07 0.49 -0.75 4.29 4.17 1p8bA9 GLU 11 HB2 0.05 -0.04 0.13 -0.04 2.09 2.19 1p8bA9 GLU 11 HB3 0.04 0.04 -0.03 -0.04 1.99 1.99 1p8bA9 GLU 11 HG2 0.04 0.06 -0.01 -0.04 2.34 2.39 1p8bA9 GLU 11 HG3 0.07 -0.09 0.06 -0.04 2.34 2.34 1p8bA9 MET 12 H 0.03 0.22 0.10 -0.55 8.47 8.28 1p8bA9 MET 12 HA 0.01 0.01 0.57 -0.75 4.52 4.36 1p8bA9 MET 12 HB2 0.00 -0.01 0.02 -0.04 2.15 2.13 1p8bA9 MET 12 HB3 -0.00 -0.01 -0.03 -0.04 2.03 1.94 1p8bA9 MET 12 HG2 -0.01 0.03 -0.16 -0.04 2.63 2.45 1p8bA9 MET 12 HG3 0.00 0.08 -0.77 -0.04 2.56 1.82 1p8bA9 MET 12 HE3 -0.02 -0.02 -0.02 -0.04 2.10 2.00 1p8bA9 PRO 13 HA 0.00 0.14 0.34 -0.51 4.44 4.41 1p8bA9 PRO 13 HB2 0.00 0.34 -0.29 -0.04 2.28 2.29 1p8bA9 PRO 13 HB3 0.00 0.02 -0.05 -0.04 2.02 1.96 1p8bA9 PRO 13 HG2 0.01 -0.11 -0.11 -0.04 2.03 1.78 1p8bA9 PRO 13 HG3 0.00 0.01 -0.10 -0.04 2.03 1.91 1p8bA9 PRO 13 HD2 0.01 0.08 0.24 -0.04 3.68 3.97 1p8bA9 PRO 13 HD3 0.00 0.09 0.15 -0.04 3.65 3.86 1p8bA9 PRO 14 HA 0.02 0.07 0.31 -0.51 4.44 4.33 1p8bA9 PRO 14 HB2 0.00 0.04 -0.12 -0.04 2.28 2.16 1p8bA9 PRO 14 HB3 0.01 -0.04 -0.08 -0.04 2.02 1.87 1p8bA9 PRO 14 HG2 -0.01 -0.05 0.07 -0.04 2.03 1.99 1p8bA9 PRO 14 HG3 0.00 0.21 0.06 -0.04 2.03 2.27 1p8bA9 PRO 14 HD2 -0.00 0.20 0.21 -0.04 3.68 4.05 1p8bA9 PRO 14 HD3 0.00 0.07 0.25 -0.04 3.65 3.93 1p8bA9 CYS 15 H 0.02 0.11 0.14 -0.55 8.50 8.22 1p8bA9 CYS 15 HA 0.02 0.01 0.29 -0.75 4.58 4.15 1p8bA9 CYS 15 HB2 0.02 0.24 -0.16 -0.04 2.97 3.02 1p8bA9 CYS 15 HB3 0.02 -0.00 0.08 -0.04 2.97 3.03 1p8bA9 GLY 16 H 0.01 0.24 -0.35 -0.55 8.43 7.78 1p8bA9 GLY 16 HA2 0.01 0.07 0.21 -0.51 4.01 3.78 1p8bA9 GLY 16 HA3 0.01 -0.02 0.34 -0.51 4.01 3.83 1p8bA9 THR 17 H 0.01 0.37 -0.43 -0.55 8.28 7.68 1p8bA9 THR 17 HA 0.01 0.02 0.52 -0.75 4.39 4.18 1p8bA9 THR 17 HB 0.01 0.24 -0.22 -0.04 4.32 4.31 1p8bA9 THR 17 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.03 1p8bA9 SER 18 H 0.00 0.14 0.13 -0.55 8.46 8.19 1p8bA9 SER 18 HA 0.00 0.23 0.73 -0.75 4.49 4.70 1p8bA9 SER 18 HB2 0.00 -0.01 0.01 -0.04 3.95 3.92 1p8bA9 SER 18 HB3 -0.00 0.04 0.09 -0.04 3.93 4.01 1p8bA9 ALA 19 H 0.00 -0.04 -0.05 -0.55 8.40 7.76 1p8bA9 ALA 19 HA 0.00 0.11 0.49 -0.75 4.34 4.19 1p8bA9 ALA 19 HB3 0.01 0.00 0.01 -0.04 1.41 1.39 1p8bA9 CYS 20 H 0.01 0.01 -0.31 -0.55 8.50 7.67 1p8bA9 CYS 20 HA 0.01 0.13 0.71 -0.75 4.58 4.67 1p8bA9 CYS 20 HB2 0.01 0.07 -0.17 -0.04 2.97 2.84 1p8bA9 CYS 20 HB3 0.02 -0.01 -0.27 -0.04 2.97 2.67 1p8bA9 ARG 21 H 0.00 0.45 0.23 -0.55 8.46 8.59 1p8bA9 ARG 21 HA -0.02 0.18 0.79 -0.75 4.34 4.54 1p8bA9 ARG 21 HB2 -0.03 0.01 0.01 -0.04 1.90 1.85 1p8bA9 ARG 21 HB3 -0.01 0.01 -0.00 -0.04 1.80 1.76 1p8bA9 ARG 21 HG2 -0.00 0.05 0.06 -0.04 1.67 1.74 1p8bA9 ARG 21 HG3 -0.03 -0.06 -0.15 -0.04 1.67 1.39 1p8bA9 ARG 21 HD2 -0.01 0.02 -0.12 -0.04 3.22 3.07 1p8bA9 ARG 21 HD3 -0.03 -0.00 -0.12 -0.04 3.22 3.02 1p8bA9 CYS 22 H -0.04 0.18 0.10 -0.55 8.50 8.20 1p8bA9 CYS 22 HA -0.07 0.12 0.64 -0.75 4.58 4.51 1p8bA9 CYS 22 HB2 -0.02 0.01 -0.13 -0.04 2.97 2.79 1p8bA9 CYS 22 HB3 -0.04 0.03 -0.01 -0.04 2.97 2.92 1p8bA9 ILE 23 H -0.30 0.68 0.21 -0.55 8.25 8.30 1p8bA9 ILE 23 HA -0.20 0.23 0.80 -0.75 4.18 4.24 1p8bA9 ILE 23 HB -1.46 -0.09 0.27 -0.04 1.89 0.57 1p8bA9 ILE 23 HG12 -0.40 0.11 -0.01 -0.04 1.49 1.15 1p8bA9 ILE 23 HG13 -0.52 -0.02 -0.04 -0.04 1.21 0.59 1p8bA9 ILE 23 HG23 -0.26 0.01 -0.06 -0.04 0.93 0.58 1p8bA9 ILE 23 HD13 -0.12 0.01 -0.17 -0.04 0.88 0.56 1p8bA9 PRO 24 HA -0.04 0.08 0.34 -0.51 4.44 4.32 1p8bA9 PRO 24 HB2 -0.03 0.00 0.28 -0.04 2.28 2.49 1p8bA9 PRO 24 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 1p8bA9 PRO 24 HG2 -0.04 0.02 0.10 -0.04 2.03 2.07 1p8bA9 PRO 24 HG3 -0.05 0.06 0.02 -0.04 2.03 2.01 1p8bA9 PRO 24 HD2 -0.08 0.07 0.16 -0.04 3.68 3.78 1p8bA9 PRO 24 HD3 -0.10 0.49 0.38 -0.04 3.65 4.38 1p8bA9 VAL 25 H -0.05 0.45 0.31 -0.55 8.24 8.41 1p8bA9 VAL 25 HA 0.02 0.11 0.59 -0.75 4.13 4.10 1p8bA9 VAL 25 HB 0.11 -0.02 0.21 -0.04 2.12 2.37 1p8bA9 VAL 25 HG13 0.15 -0.02 -0.06 -0.04 0.97 1.00 1p8bA9 VAL 25 HG23 0.19 0.01 0.04 -0.04 0.95 1.16 1p8bA9 GLY 26 H 0.02 0.36 -0.81 -0.55 8.43 7.46 1p8bA9 GLY 26 HA2 0.03 0.02 0.45 -0.51 4.01 3.99 1p8bA9 GLY 26 HA3 0.04 0.04 0.37 -0.51 4.01 3.94 1p8bA9 LEU 27 H 0.03 0.14 0.16 -0.55 8.37 8.15 1p8bA9 LEU 27 HA 0.04 0.15 0.49 -0.75 4.35 4.27 1p8bA9 LEU 27 HB2 0.04 -0.06 0.14 -0.04 1.64 1.72 1p8bA9 LEU 27 HB3 0.05 0.05 0.05 -0.04 1.64 1.74 1p8bA9 LEU 27 HG 0.02 -0.03 0.09 -0.04 1.64 1.69 1p8bA9 LEU 27 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1p8bA9 LEU 27 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 1p8bA9 VAL 28 H 0.06 0.03 -0.06 -0.55 8.24 7.72 1p8bA9 VAL 28 HA 0.28 0.26 0.83 -0.75 4.13 4.74 1p8bA9 VAL 28 HB -0.05 -0.02 0.18 -0.04 2.12 2.19 1p8bA9 VAL 28 HG13 0.15 0.05 -0.15 -0.04 0.97 0.98 1p8bA9 VAL 28 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.83 1p8bA9 ILE 29 H 0.06 0.18 -0.30 -0.55 8.25 7.64 1p8bA9 ILE 29 HA 0.05 0.11 0.64 -0.75 4.18 4.23 1p8bA9 ILE 29 HB 0.02 0.05 -0.19 -0.04 1.89 1.74 1p8bA9 ILE 29 HG12 0.05 0.13 -0.15 -0.04 1.49 1.48 1p8bA9 ILE 29 HG13 0.04 -0.06 0.02 -0.04 1.21 1.17 1p8bA9 ILE 29 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.83 1p8bA9 ILE 29 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.81 1p8bA9 GLY 30 H 0.04 0.28 0.15 -0.55 8.43 8.35 1p8bA9 GLY 30 HA2 0.04 0.03 0.70 -0.51 4.01 4.26 1p8bA9 GLY 30 HA3 -0.03 0.11 0.35 -0.51 4.01 3.93 1p8bA9 TYR 31 H -0.23 0.53 0.37 -0.55 8.29 8.40 1p8bA9 TYR 31 HA 0.01 -0.01 1.13 -0.75 4.56 4.94 1p8bA9 TYR 31 HB2 0.01 0.25 0.23 -0.04 3.06 3.51 1p8bA9 TYR 31 HB3 0.01 -0.04 -0.07 -0.04 2.98 2.84 1p8bA9 TYR 31 HD2 0.01 0.06 -0.28 -0.04 7.15 6.90 1p8bA9 TYR 31 HE2 0.00 0.01 -0.06 -0.04 6.85 6.76 1p8bA9 CYS 32 H 0.14 0.24 -0.21 -0.55 8.50 8.12 1p8bA9 CYS 32 HA 0.01 0.27 0.62 -0.75 4.58 4.72 1p8bA9 CYS 32 HB2 0.06 -0.10 -0.21 -0.04 2.97 2.68 1p8bA9 CYS 32 HB3 0.04 0.01 -0.29 -0.04 2.97 2.70 1p8bA9 ARG 33 H 0.03 0.80 0.28 -0.55 8.46 9.01 1p8bA9 ARG 33 HA 0.11 0.17 0.64 -0.75 4.34 4.51 1p8bA9 ARG 33 HB2 0.39 -0.00 -0.23 -0.04 1.90 2.02 1p8bA9 ARG 33 HB3 0.08 0.00 -0.08 -0.04 1.80 1.76 1p8bA9 ARG 33 HG2 0.08 0.18 -0.19 -0.04 1.67 1.70 1p8bA9 ARG 33 HG3 0.12 -0.01 0.06 -0.04 1.67 1.80 1p8bA9 ARG 33 HD2 0.11 0.01 -0.04 -0.04 3.22 3.26 1p8bA9 ARG 33 HD3 0.33 -0.05 -0.05 -0.04 3.22 3.41 1p8bA9 ASN 34 H 0.05 0.23 0.09 -0.55 8.53 8.35 1p8bA9 ASN 34 HA 0.02 0.10 0.57 -0.75 4.76 4.70 1p8bA9 ASN 34 HB2 0.02 -0.26 0.00 -0.04 2.88 2.60 1p8bA9 ASN 34 HB3 0.02 0.13 0.03 -0.04 2.79 2.93 1p8bA9 ASN 34 HD21 0.02 0.25 0.26 -0.04 7.03 7.52 1p8bA9 ASN 34 HD22 0.02 0.00 0.15 -0.04 7.74 7.87 1p8bA9 PRO 35 HA 0.01 0.08 0.36 -0.51 4.44 4.38 1p8bA9 PRO 35 HB2 0.00 -0.00 0.02 -0.04 2.28 2.26 1p8bA9 PRO 35 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1p8bA9 PRO 35 HG2 0.00 0.17 0.11 -0.04 2.03 2.27 1p8bA9 PRO 35 HG3 -0.00 -0.02 0.10 -0.04 2.03 2.07 1p8bA9 PRO 35 HD2 0.01 0.09 0.30 -0.04 3.68 4.04 1p8bA9 PRO 35 HD3 0.01 0.04 0.50 -0.04 3.65 4.16 1p8bA9 SER 36 H 0.01 0.04 -0.17 -0.55 8.46 7.79 1p8bA9 SER 36 HA 0.01 0.18 0.73 -0.75 4.49 4.66 1p8bA9 SER 36 HB2 0.01 0.03 -0.00 -0.04 3.95 3.94 1p8bA9 SER 36 HB3 0.01 0.02 0.04 -0.04 3.93 3.95 1p8bA9 GLY 37 H 0.01 0.04 -0.03 -0.55 8.43 7.90 1p8bA9 GLY 37 HA2 0.01 0.13 0.15 -0.51 4.01 3.79 1p8bA9 GLY 37 HA3 0.01 0.09 0.24 -0.51 4.01 3.84