============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 13 1.000 0.914 3.776 2.247 -99.200 -91.000 TYR 29 0.840 -0.035 7.896 -7.836 -99.200 -91.000 TYR 44 0.840 -3.848 -6.555 -3.685 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eybA9 THR 1 HA -0.03 0.23 0.22 -0.75 4.39 4.06 2eybA9 THR 1 HB -0.02 -0.04 0.02 -0.04 4.32 4.24 2eybA9 THR 1 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.05 2eybA9 THR 2 H -0.03 0.08 0.09 -0.55 8.28 7.87 2eybA9 THR 2 HA -0.10 0.10 0.92 -0.75 4.39 4.56 2eybA9 THR 2 HB -0.03 -0.01 0.18 -0.04 4.32 4.41 2eybA9 THR 2 HG23 -0.17 -0.02 -0.09 -0.04 1.22 0.90 2eybA9 CYS 3 H -0.11 0.79 0.35 -0.55 8.50 8.98 2eybA9 CYS 3 HA -0.01 0.07 1.03 -0.75 4.58 4.91 2eybA9 CYS 3 HB2 -0.08 -0.09 0.14 -0.04 2.97 2.90 2eybA9 CYS 3 HB3 0.04 0.29 0.09 -0.04 2.97 3.35 2eybA9 CYS 4 H 0.01 0.10 0.15 -0.55 8.50 8.21 2eybA9 CYS 4 HA 0.11 0.13 0.91 -0.75 4.58 4.98 2eybA9 CYS 4 HB2 0.01 -0.04 -0.04 -0.04 2.97 2.86 2eybA9 CYS 4 HB3 0.02 0.04 -0.08 -0.04 2.97 2.91 2eybA9 PRO 5 HA -0.07 0.41 0.54 -0.51 4.44 4.80 2eybA9 PRO 5 HB2 -0.05 -0.24 0.22 -0.04 2.28 2.17 2eybA9 PRO 5 HB3 -0.15 0.10 0.19 -0.04 2.02 2.11 2eybA9 PRO 5 HG2 0.00 -0.05 0.01 -0.04 2.03 1.94 2eybA9 PRO 5 HG3 -0.01 0.14 0.09 -0.04 2.03 2.21 2eybA9 PRO 5 HD2 0.07 -0.00 0.02 -0.04 3.68 3.72 2eybA9 PRO 5 HD3 0.19 0.32 0.15 -0.04 3.65 4.27 2eybA9 SER 6 H -0.04 0.13 0.12 -0.55 8.46 8.12 2eybA9 SER 6 HA -0.01 0.09 0.32 -0.75 4.49 4.13 2eybA9 SER 6 HB2 -0.02 0.10 0.16 -0.04 3.95 4.15 2eybA9 SER 6 HB3 -0.01 -0.04 0.07 -0.04 3.93 3.91 2eybA9 ILE 7 H 0.00 0.18 0.18 -0.55 8.25 8.06 2eybA9 ILE 7 HA 0.02 0.09 0.29 -0.75 4.18 3.83 2eybA9 ILE 7 HB 0.01 -0.03 0.11 -0.04 1.89 1.95 2eybA9 ILE 7 HG12 0.01 0.03 0.11 -0.04 1.49 1.61 2eybA9 ILE 7 HG13 0.01 -0.04 0.18 -0.04 1.21 1.32 2eybA9 ILE 7 HG23 0.02 0.02 -0.05 -0.04 0.93 0.88 2eybA9 ILE 7 HD13 0.01 0.02 0.05 -0.04 0.88 0.92 2eybA9 VAL 8 H 0.01 0.07 -0.32 -0.55 8.24 7.45 2eybA9 VAL 8 HA 0.02 0.05 0.32 -0.75 4.13 3.76 2eybA9 VAL 8 HB 0.01 0.04 -0.00 -0.04 2.12 2.12 2eybA9 VAL 8 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 2eybA9 VAL 8 HG23 0.01 -0.00 0.02 -0.04 0.95 0.94 2eybA9 ALA 9 H 0.02 0.59 -0.25 -0.55 8.40 8.21 2eybA9 ALA 9 HA 0.04 0.05 0.42 -0.75 4.34 4.09 2eybA9 ALA 9 HB3 0.02 0.06 -0.01 -0.04 1.41 1.44 2eybA9 ARG 10 H 0.04 0.32 -0.23 -0.55 8.46 8.03 2eybA9 ARG 10 HA 0.11 0.05 0.41 -0.75 4.34 4.16 2eybA9 ARG 10 HB2 0.03 0.01 0.03 -0.04 1.90 1.93 2eybA9 ARG 10 HB3 0.05 0.10 0.10 -0.04 1.80 2.00 2eybA9 ARG 10 HG2 0.09 0.00 -0.18 -0.04 1.67 1.54 2eybA9 ARG 10 HG3 0.12 -0.04 0.02 -0.04 1.67 1.73 2eybA9 ARG 10 HD2 0.05 0.02 -0.02 -0.04 3.22 3.22 2eybA9 ARG 10 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 2eybA9 SER 11 H 0.06 0.54 -0.18 -0.55 8.46 8.33 2eybA9 SER 11 HA 0.07 0.05 0.47 -0.75 4.49 4.32 2eybA9 SER 11 HB2 0.04 0.13 0.13 -0.04 3.95 4.21 2eybA9 SER 11 HB3 0.03 -0.03 0.02 -0.04 3.93 3.91 2eybA9 ASN 12 H 0.07 0.59 -0.12 -0.55 8.53 8.53 2eybA9 ASN 12 HA 0.06 -0.01 0.41 -0.75 4.76 4.46 2eybA9 ASN 12 HB2 0.08 0.14 0.23 -0.04 2.88 3.29 2eybA9 ASN 12 HB3 0.10 -0.01 -0.00 -0.04 2.79 2.83 2eybA9 ASN 12 HD21 0.04 0.54 0.06 -0.04 7.03 7.63 2eybA9 ASN 12 HD22 0.03 -0.10 -0.01 -0.04 7.74 7.62 2eybA9 PHE 13 H 0.22 0.50 -0.29 -0.55 8.34 8.22 2eybA9 PHE 13 HA 0.06 0.04 0.43 -0.75 4.62 4.39 2eybA9 PHE 13 HB2 0.04 0.04 0.07 -0.04 3.15 3.26 2eybA9 PHE 13 HB3 0.03 0.23 0.17 -0.04 3.06 3.44 2eybA9 PHE 13 HD2 0.03 0.06 -0.23 -0.04 7.28 7.10 2eybA9 PHE 13 HE2 0.02 0.12 -0.03 -0.04 7.38 7.45 2eybA9 PHE 13 HZ 0.01 -0.07 -0.07 -0.04 7.32 7.16 2eybA9 ASN 14 H 0.11 0.46 -0.27 -0.55 8.53 8.28 2eybA9 ASN 14 HA -0.29 0.02 0.38 -0.75 4.76 4.11 2eybA9 ASN 14 HB2 0.04 0.13 0.16 -0.04 2.88 3.17 2eybA9 ASN 14 HB3 -0.02 -0.04 0.03 -0.04 2.79 2.72 2eybA9 ASN 14 HD21 0.20 0.49 0.09 -0.04 7.03 7.77 2eybA9 ASN 14 HD22 0.24 -0.07 -0.03 -0.04 7.74 7.83 2eybA9 VAL 15 H -0.01 0.36 -0.40 -0.55 8.24 7.63 2eybA9 VAL 15 HA -0.03 0.05 0.57 -0.75 4.13 3.97 2eybA9 VAL 15 HB 0.02 0.23 0.18 -0.04 2.12 2.50 2eybA9 VAL 15 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.86 2eybA9 VAL 15 HG23 0.02 0.07 -0.01 -0.04 0.95 0.98 2eybA9 CYS 16 H -0.08 0.44 -0.18 -0.55 8.50 8.14 2eybA9 CYS 16 HA -0.06 0.06 0.61 -0.75 4.58 4.44 2eybA9 CYS 16 HB2 -0.02 -0.01 0.10 -0.04 2.97 3.00 2eybA9 CYS 16 HB3 -0.11 0.19 0.15 -0.04 2.97 3.16 2eybA9 ARG 17 H -0.26 0.29 -0.26 -0.55 8.46 7.67 2eybA9 ARG 17 HA -0.20 0.06 0.44 -0.75 4.34 3.88 2eybA9 ARG 17 HB2 -0.71 0.05 0.04 -0.04 1.90 1.24 2eybA9 ARG 17 HB3 -0.26 0.07 0.08 -0.04 1.80 1.65 2eybA9 ARG 17 HG2 -0.16 -0.04 -0.00 -0.04 1.67 1.43 2eybA9 ARG 17 HG3 -0.12 0.03 0.08 -0.04 1.67 1.62 2eybA9 ARG 17 HD2 -0.14 0.05 0.04 -0.04 3.22 3.13 2eybA9 ARG 17 HD3 -0.26 -0.04 -0.00 -0.04 3.22 2.87 2eybA9 LEU 18 H -0.10 0.12 -0.88 -0.55 8.37 6.96 2eybA9 LEU 18 HA -0.05 0.05 0.47 -0.75 4.35 4.06 2eybA9 LEU 18 HB2 -0.04 0.09 0.14 -0.04 1.64 1.78 2eybA9 LEU 18 HB3 -0.04 0.18 0.16 -0.04 1.64 1.89 2eybA9 LEU 18 HG -0.02 -0.02 -0.17 -0.04 1.64 1.38 2eybA9 LEU 18 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 2eybA9 LEU 18 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 2eybA9 PRO 19 HA -0.03 0.06 0.45 -0.51 4.44 4.41 2eybA9 PRO 19 HB2 -0.04 -0.01 -0.06 -0.04 2.28 2.14 2eybA9 PRO 19 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.01 2eybA9 PRO 19 HG2 -0.04 0.00 0.10 -0.04 2.03 2.05 2eybA9 PRO 19 HG3 -0.03 0.01 0.08 -0.04 2.03 2.05 2eybA9 PRO 19 HD2 -0.06 0.32 0.02 -0.04 3.68 3.91 2eybA9 PRO 19 HD3 -0.05 0.36 0.20 -0.04 3.65 4.12 2eybA9 GLY 20 H -0.06 0.19 -0.19 -0.55 8.43 7.82 2eybA9 GLY 20 HA2 -0.04 0.07 0.14 -0.51 4.01 3.66 2eybA9 GLY 20 HA3 -0.03 0.18 0.89 -0.51 4.01 4.54 2eybA9 THR 21 H -0.06 0.29 0.17 -0.55 8.28 8.13 2eybA9 THR 21 HA -0.03 0.16 0.77 -0.75 4.39 4.53 2eybA9 THR 21 HB -0.06 0.05 0.09 -0.04 4.32 4.36 2eybA9 THR 21 HG23 -0.05 -0.01 0.01 -0.04 1.22 1.13 2eybA9 PRO 22 HA 0.01 0.02 0.38 -0.51 4.44 4.34 2eybA9 PRO 22 HB2 0.01 -0.09 0.11 -0.04 2.28 2.27 2eybA9 PRO 22 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2eybA9 PRO 22 HG2 -0.01 0.04 0.10 -0.04 2.03 2.13 2eybA9 PRO 22 HG3 -0.00 0.08 0.11 -0.04 2.03 2.18 2eybA9 PRO 22 HD2 -0.02 0.09 0.23 -0.04 3.68 3.94 2eybA9 PRO 22 HD3 -0.02 0.26 0.21 -0.04 3.65 4.06 2eybA9 GLU 23 H 0.04 0.16 0.18 -0.55 8.60 8.43 2eybA9 GLU 23 HA 0.08 0.20 0.32 -0.75 4.29 4.13 2eybA9 GLU 23 HB2 0.33 0.04 -0.01 -0.04 2.09 2.41 2eybA9 GLU 23 HB3 0.09 0.12 0.10 -0.04 1.99 2.25 2eybA9 GLU 23 HG2 0.06 -0.03 0.15 -0.04 2.34 2.48 2eybA9 GLU 23 HG3 0.09 -0.09 0.08 -0.04 2.34 2.38 2eybA9 ALA 24 H 0.08 0.09 -0.05 -0.55 8.40 7.98 2eybA9 ALA 24 HA 0.08 0.12 0.34 -0.75 4.34 4.12 2eybA9 ALA 24 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 2eybA9 LEU 25 H 0.06 0.03 -0.43 -0.55 8.37 7.49 2eybA9 LEU 25 HA 0.06 0.07 0.40 -0.75 4.35 4.13 2eybA9 LEU 25 HB2 0.02 -0.09 0.07 -0.04 1.64 1.60 2eybA9 LEU 25 HB3 0.02 0.14 0.06 -0.04 1.64 1.82 2eybA9 LEU 25 HG 0.01 -0.02 0.02 -0.04 1.64 1.62 2eybA9 LEU 25 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 2eybA9 LEU 25 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.73 2eybA9 CYS 26 H 0.10 0.51 -0.11 -0.55 8.50 8.45 2eybA9 CYS 26 HA 0.20 0.04 0.34 -0.75 4.58 4.40 2eybA9 CYS 26 HB2 0.07 0.14 0.05 -0.04 2.97 3.18 2eybA9 CYS 26 HB3 0.15 0.00 0.07 -0.04 2.97 3.15 2eybA9 ALA 27 H 0.27 0.47 -0.33 -0.55 8.40 8.26 2eybA9 ALA 27 HA 0.09 0.03 0.55 -0.75 4.34 4.25 2eybA9 ALA 27 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.34 2eybA9 THR 28 H 0.10 0.53 -0.11 -0.55 8.28 8.25 2eybA9 THR 28 HA 0.04 0.12 0.50 -0.75 4.39 4.29 2eybA9 THR 28 HB 0.08 0.09 0.14 -0.04 4.32 4.60 2eybA9 THR 28 HG23 0.04 -0.02 0.04 -0.04 1.22 1.24 2eybA9 TYR 29 H 0.22 0.34 -0.25 -0.55 8.29 8.04 2eybA9 TYR 29 HA 0.03 0.05 0.44 -0.75 4.56 4.33 2eybA9 TYR 29 HB2 0.04 0.02 0.05 -0.04 3.06 3.13 2eybA9 TYR 29 HB3 0.06 0.04 0.10 -0.04 2.98 3.14 2eybA9 TYR 29 HD2 0.03 0.02 -0.05 -0.04 7.15 7.12 2eybA9 TYR 29 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.79 2eybA9 THR 30 H 0.14 0.31 -0.43 -0.55 8.28 7.75 2eybA9 THR 30 HA -0.07 0.11 0.72 -0.75 4.39 4.39 2eybA9 THR 30 HB 0.07 -0.07 0.10 -0.04 4.32 4.38 2eybA9 THR 30 HG23 0.18 -0.02 -0.09 -0.04 1.22 1.25 2eybA9 GLY 31 H 0.03 0.20 -0.47 -0.55 8.43 7.63 2eybA9 GLY 31 HA2 0.04 0.05 0.30 -0.51 4.01 3.88 2eybA9 GLY 31 HA3 0.03 0.01 0.50 -0.51 4.01 4.04 2eybA9 CYS 32 H 0.01 0.56 0.04 -0.55 8.50 8.57 2eybA9 CYS 32 HA 0.08 0.17 0.81 -0.75 4.58 4.89 2eybA9 CYS 32 HB2 -0.06 -0.03 -0.10 -0.04 2.97 2.75 2eybA9 CYS 32 HB3 -0.18 -0.03 0.01 -0.04 2.97 2.73 2eybA9 ILE 33 H -0.15 0.60 0.22 -0.55 8.25 8.38 2eybA9 ILE 33 HA -0.15 0.12 0.90 -0.75 4.18 4.30 2eybA9 ILE 33 HB -0.23 -0.05 -0.02 -0.04 1.89 1.55 2eybA9 ILE 33 HG12 -0.65 0.21 0.22 -0.04 1.49 1.23 2eybA9 ILE 33 HG13 -0.27 -0.02 0.12 -0.04 1.21 1.00 2eybA9 ILE 33 HG23 -0.37 0.00 -0.16 -0.04 0.93 0.36 2eybA9 ILE 33 HD13 -0.57 -0.03 0.01 -0.04 0.88 0.25 2eybA9 ILE 34 H -0.11 0.17 0.02 -0.55 8.25 7.78 2eybA9 ILE 34 HA -0.10 0.30 0.98 -0.75 4.18 4.60 2eybA9 ILE 34 HB -0.06 -0.05 0.12 -0.04 1.89 1.86 2eybA9 ILE 34 HG12 -0.18 0.04 -0.12 -0.04 1.49 1.19 2eybA9 ILE 34 HG13 -0.19 -0.06 -0.39 -0.04 1.21 0.53 2eybA9 ILE 34 HG23 -0.04 -0.00 -0.18 -0.04 0.93 0.67 2eybA9 ILE 34 HD13 -0.10 -0.01 -0.13 -0.04 0.88 0.60 2eybA9 ILE 35 H -0.08 0.86 0.09 -0.55 8.25 8.57 2eybA9 ILE 35 HA -0.05 0.15 0.88 -0.75 4.18 4.40 2eybA9 ILE 35 HB -0.05 -0.14 0.08 -0.04 1.89 1.74 2eybA9 ILE 35 HG12 -0.08 0.29 0.06 -0.04 1.49 1.73 2eybA9 ILE 35 HG13 -0.05 0.17 -0.13 -0.04 1.21 1.16 2eybA9 ILE 35 HG23 -0.10 -0.01 -0.12 -0.04 0.93 0.66 2eybA9 ILE 35 HD13 -0.06 -0.06 -0.30 -0.04 0.88 0.42 2eybA9 PRO 36 HA -0.02 0.11 0.50 -0.51 4.44 4.53 2eybA9 PRO 36 HB2 -0.01 0.00 0.05 -0.04 2.28 2.28 2eybA9 PRO 36 HB3 -0.01 0.02 0.10 -0.04 2.02 2.08 2eybA9 PRO 36 HG2 -0.02 0.01 0.01 -0.04 2.03 1.99 2eybA9 PRO 36 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 2eybA9 PRO 36 HD2 -0.03 0.07 0.22 -0.04 3.68 3.89 2eybA9 PRO 36 HD3 -0.03 0.18 0.20 -0.04 3.65 3.96 2eybA9 GLY 37 H -0.03 0.02 -0.36 -0.55 8.43 7.51 2eybA9 GLY 37 HA2 -0.01 0.19 0.78 -0.51 4.01 4.46 2eybA9 GLY 37 HA3 -0.02 -0.06 0.27 -0.51 4.01 3.69 2eybA9 ALA 38 H -0.01 0.06 0.13 -0.55 8.40 8.03 2eybA9 ALA 38 HA -0.01 0.44 0.77 -0.75 4.34 4.79 2eybA9 ALA 38 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 2eybA9 THR 39 H -0.01 -0.06 -0.09 -0.55 8.28 7.57 2eybA9 THR 39 HA -0.00 0.09 0.42 -0.75 4.39 4.15 2eybA9 THR 39 HB -0.01 0.00 0.16 -0.04 4.32 4.43 2eybA9 THR 39 HG23 -0.00 0.00 -0.07 -0.04 1.22 1.12 2eybA9 CYS 40 H 0.00 0.48 0.25 -0.55 8.50 8.68 2eybA9 CYS 40 HA -0.01 0.17 0.86 -0.75 4.58 4.85 2eybA9 CYS 40 HB2 0.02 -0.02 -0.00 -0.04 2.97 2.92 2eybA9 CYS 40 HB3 0.03 0.07 -0.09 -0.04 2.97 2.95 2eybA9 PRO 41 HA 0.06 0.05 0.43 -0.51 4.44 4.46 2eybA9 PRO 41 HB2 0.22 -0.11 -0.02 -0.04 2.28 2.33 2eybA9 PRO 41 HB3 0.09 0.02 0.10 -0.04 2.02 2.19 2eybA9 PRO 41 HG2 0.31 0.07 0.04 -0.04 2.03 2.40 2eybA9 PRO 41 HG3 0.09 0.05 0.03 -0.04 2.03 2.16 2eybA9 PRO 41 HD2 0.14 0.15 0.14 -0.04 3.68 4.07 2eybA9 PRO 41 HD3 0.02 0.28 0.17 -0.04 3.65 4.07 2eybA9 GLY 42 H 0.03 0.15 0.16 -0.55 8.43 8.22 2eybA9 GLY 42 HA2 0.02 0.18 0.40 -0.51 4.01 4.09 2eybA9 GLY 42 HA3 0.00 0.04 0.34 -0.51 4.01 3.88 2eybA9 ASP 43 H -0.02 0.02 -0.32 -0.55 8.40 7.53 2eybA9 ASP 43 HA -0.10 0.09 0.45 -0.75 4.63 4.31 2eybA9 ASP 43 HB2 -0.11 -0.04 0.06 -0.04 2.71 2.57 2eybA9 ASP 43 HB3 -0.28 0.03 -0.05 -0.04 2.70 2.36 2eybA9 TYR 44 H 0.07 0.29 -0.66 -0.55 8.29 7.44 2eybA9 TYR 44 HA -0.02 0.13 0.32 -0.75 4.56 4.23 2eybA9 TYR 44 HB2 -0.02 0.02 -0.04 -0.04 3.06 2.98 2eybA9 TYR 44 HB3 -0.03 0.07 -0.10 -0.04 2.98 2.88 2eybA9 TYR 44 HD2 -0.03 -0.05 -0.04 -0.04 7.15 7.00 2eybA9 TYR 44 HE2 -0.02 0.16 0.02 -0.04 6.85 6.96 2eybA9 ALA 45 H 0.02 0.27 -0.65 -0.55 8.40 7.49 2eybA9 ALA 45 HA 0.04 0.14 0.94 -0.75 4.34 4.71 2eybA9 ALA 45 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 2eybA9 ASN 46 H 0.02 0.23 -0.04 -0.55 8.53 8.19 2eybA9 ASN 46 HA 0.01 0.11 0.34 -0.75 4.76 4.46 2eybA9 ASN 46 HB2 0.00 0.23 -0.56 -0.04 2.88 2.51 2eybA9 ASN 46 HB3 0.01 -0.11 -0.00 -0.04 2.79 2.65 2eybA9 ASN 46 HD21 -0.00 0.61 0.46 -0.04 7.03 8.05 2eybA9 ASN 46 HD22 -0.01 -0.10 0.08 -0.04 7.74 7.68