============================================================================= 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 0.961 2.577 1.046 -99.200 -91.000 TYR 29 0.840 1.279 8.673 -7.741 -99.200 -91.000 TYR 44 0.840 -2.429 -7.733 -4.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eybA12 THR 1 HA 0.05 -0.08 0.22 -0.75 4.39 3.82 2eybA12 THR 1 HB 0.02 -0.06 -0.10 -0.04 4.32 4.14 2eybA12 THR 1 HG23 0.02 0.01 0.05 -0.04 1.22 1.26 2eybA12 THR 2 H 0.05 0.18 0.12 -0.55 8.28 8.09 2eybA12 THR 2 HA -0.02 0.21 1.09 -0.75 4.39 4.92 2eybA12 THR 2 HB -0.15 -0.03 -0.09 -0.04 4.32 4.00 2eybA12 THR 2 HG23 -0.30 -0.02 -0.27 -0.04 1.22 0.60 2eybA12 CYS 3 H -0.04 0.76 0.30 -0.55 8.50 8.97 2eybA12 CYS 3 HA -0.01 0.09 0.88 -0.75 4.58 4.78 2eybA12 CYS 3 HB2 0.15 -0.03 0.12 -0.04 2.97 3.18 2eybA12 CYS 3 HB3 0.21 0.21 0.11 -0.04 2.97 3.46 2eybA12 CYS 4 H -0.07 -0.01 0.12 -0.55 8.50 7.99 2eybA12 CYS 4 HA -0.05 0.14 0.73 -0.75 4.58 4.65 2eybA12 CYS 4 HB2 -0.11 -0.10 -0.06 -0.04 2.97 2.66 2eybA12 CYS 4 HB3 -0.10 0.08 -0.21 -0.04 2.97 2.69 2eybA12 PRO 5 HA -0.49 0.10 0.41 -0.51 4.44 3.95 2eybA12 PRO 5 HB2 -0.05 -0.20 0.18 -0.04 2.28 2.17 2eybA12 PRO 5 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 2eybA12 PRO 5 HG2 0.01 0.12 0.03 -0.04 2.03 2.15 2eybA12 PRO 5 HG3 0.13 0.12 0.07 -0.04 2.03 2.31 2eybA12 PRO 5 HD2 -0.05 0.10 0.02 -0.04 3.68 3.71 2eybA12 PRO 5 HD3 0.00 0.11 0.11 -0.04 3.65 3.83 2eybA12 SER 6 H -0.07 0.17 0.06 -0.55 8.46 8.07 2eybA12 SER 6 HA -0.08 0.22 0.65 -0.75 4.49 4.52 2eybA12 SER 6 HB2 -0.05 0.11 0.09 -0.04 3.95 4.06 2eybA12 SER 6 HB3 -0.04 -0.13 0.06 -0.04 3.93 3.78 2eybA12 ILE 7 H -0.05 0.21 0.16 -0.55 8.25 8.02 2eybA12 ILE 7 HA -0.03 0.16 0.31 -0.75 4.18 3.86 2eybA12 ILE 7 HB -0.02 -0.06 0.13 -0.04 1.89 1.90 2eybA12 ILE 7 HG12 -0.04 0.11 0.07 -0.04 1.49 1.59 2eybA12 ILE 7 HG13 -0.04 -0.03 0.16 -0.04 1.21 1.25 2eybA12 ILE 7 HG23 -0.01 0.02 -0.04 -0.04 0.93 0.86 2eybA12 ILE 7 HD13 -0.02 0.01 0.05 -0.04 0.88 0.88 2eybA12 VAL 8 H -0.01 0.13 -0.07 -0.55 8.24 7.73 2eybA12 VAL 8 HA 0.01 0.09 0.46 -0.75 4.13 3.94 2eybA12 VAL 8 HB -0.00 0.01 0.06 -0.04 2.12 2.14 2eybA12 VAL 8 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 2eybA12 VAL 8 HG23 -0.00 0.01 0.06 -0.04 0.95 0.98 2eybA12 ALA 9 H -0.01 0.07 -0.43 -0.55 8.40 7.49 2eybA12 ALA 9 HA 0.03 0.08 0.39 -0.75 4.34 4.08 2eybA12 ALA 9 HB3 -0.02 0.05 0.12 -0.04 1.41 1.52 2eybA12 ARG 10 H 0.02 0.22 -0.84 -0.55 8.46 7.31 2eybA12 ARG 10 HA 0.05 0.14 0.76 -0.75 4.34 4.54 2eybA12 ARG 10 HB2 -0.03 -0.01 -0.02 -0.04 1.90 1.80 2eybA12 ARG 10 HB3 0.01 0.22 0.19 -0.04 1.80 2.19 2eybA12 ARG 10 HG2 0.09 -0.04 -0.14 -0.04 1.67 1.53 2eybA12 ARG 10 HG3 0.00 -0.04 0.01 -0.04 1.67 1.60 2eybA12 ARG 10 HD2 -0.01 -0.07 0.00 -0.04 3.22 3.10 2eybA12 ARG 10 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 2eybA12 SER 11 H 0.05 0.39 0.11 -0.55 8.46 8.46 2eybA12 SER 11 HA 0.06 0.09 0.40 -0.75 4.49 4.28 2eybA12 SER 11 HB2 0.04 0.04 0.20 -0.04 3.95 4.19 2eybA12 SER 11 HB3 0.03 0.00 0.07 -0.04 3.93 3.99 2eybA12 ASN 12 H 0.08 0.48 -0.03 -0.55 8.53 8.52 2eybA12 ASN 12 HA 0.06 0.06 0.43 -0.75 4.76 4.56 2eybA12 ASN 12 HB2 0.10 0.01 0.04 -0.04 2.88 2.99 2eybA12 ASN 12 HB3 0.07 0.00 0.09 -0.04 2.79 2.91 2eybA12 ASN 12 HD21 0.16 -0.02 -0.06 -0.04 7.03 7.06 2eybA12 ASN 12 HD22 0.09 0.05 -0.06 -0.04 7.74 7.78 2eybA12 PHE 13 H 0.22 0.10 -0.69 -0.55 8.34 7.41 2eybA12 PHE 13 HA 0.05 0.07 0.47 -0.75 4.62 4.46 2eybA12 PHE 13 HB2 0.04 0.13 0.07 -0.04 3.15 3.35 2eybA12 PHE 13 HB3 0.03 0.19 0.12 -0.04 3.06 3.35 2eybA12 PHE 13 HD2 0.04 0.08 -0.29 -0.04 7.28 7.07 2eybA12 PHE 13 HE2 0.03 0.04 -0.12 -0.04 7.38 7.29 2eybA12 PHE 13 HZ 0.02 -0.02 -0.11 -0.04 7.32 7.17 2eybA12 ASN 14 H 0.17 0.52 -0.15 -0.55 8.53 8.52 2eybA12 ASN 14 HA -0.10 0.06 0.37 -0.75 4.76 4.33 2eybA12 ASN 14 HB2 0.06 0.11 0.19 -0.04 2.88 3.19 2eybA12 ASN 14 HB3 0.02 -0.03 0.01 -0.04 2.79 2.75 2eybA12 ASN 14 HD21 0.07 -0.07 -0.04 -0.04 7.03 6.95 2eybA12 ASN 14 HD22 0.10 -0.01 -0.06 -0.04 7.74 7.72 2eybA12 VAL 15 H 0.00 0.40 -0.27 -0.55 8.24 7.82 2eybA12 VAL 15 HA -0.03 0.05 0.49 -0.75 4.13 3.89 2eybA12 VAL 15 HB 0.00 0.11 0.12 -0.04 2.12 2.31 2eybA12 VAL 15 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 2eybA12 VAL 15 HG23 0.01 0.08 0.03 -0.04 0.95 1.04 2eybA12 CYS 16 H -0.08 0.39 -0.31 -0.55 8.50 7.95 2eybA12 CYS 16 HA -0.08 -0.01 0.45 -0.75 4.58 4.19 2eybA12 CYS 16 HB2 -0.03 0.01 0.13 -0.04 2.97 3.04 2eybA12 CYS 16 HB3 -0.18 0.16 0.14 -0.04 2.97 3.05 2eybA12 ARG 17 H -0.23 0.22 -0.56 -0.55 8.46 7.34 2eybA12 ARG 17 HA -0.20 0.12 0.42 -0.75 4.34 3.93 2eybA12 ARG 17 HB2 -0.57 -0.01 0.03 -0.04 1.90 1.30 2eybA12 ARG 17 HB3 -0.20 0.12 0.09 -0.04 1.80 1.78 2eybA12 ARG 17 HG2 -0.10 -0.08 0.00 -0.04 1.67 1.46 2eybA12 ARG 17 HG3 -0.09 0.03 0.06 -0.04 1.67 1.63 2eybA12 ARG 17 HD2 -0.12 0.15 0.07 -0.04 3.22 3.28 2eybA12 ARG 17 HD3 -0.23 -0.07 -0.03 -0.04 3.22 2.85 2eybA12 LEU 18 H -0.09 0.19 -0.58 -0.55 8.37 7.35 2eybA12 LEU 18 HA -0.04 -0.01 0.47 -0.75 4.35 4.01 2eybA12 LEU 18 HB2 -0.04 0.03 0.19 -0.04 1.64 1.78 2eybA12 LEU 18 HB3 -0.04 0.03 0.13 -0.04 1.64 1.72 2eybA12 LEU 18 HG -0.02 -0.07 0.03 -0.04 1.64 1.53 2eybA12 LEU 18 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2eybA12 LEU 18 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 2eybA12 PRO 19 HA -0.03 0.06 0.51 -0.51 4.44 4.47 2eybA12 PRO 19 HB2 -0.04 -0.01 -0.03 -0.04 2.28 2.17 2eybA12 PRO 19 HB3 -0.03 -0.03 0.11 -0.04 2.02 2.02 2eybA12 PRO 19 HG2 -0.05 0.01 0.04 -0.04 2.03 2.00 2eybA12 PRO 19 HG3 -0.03 -0.02 0.05 -0.04 2.03 1.98 2eybA12 PRO 19 HD2 -0.07 0.42 -0.14 -0.04 3.68 3.85 2eybA12 PRO 19 HD3 -0.05 0.27 0.18 -0.04 3.65 4.01 2eybA12 GLY 20 H -0.03 0.07 0.06 -0.55 8.43 7.99 2eybA12 GLY 20 HA2 -0.03 0.19 0.41 -0.51 4.01 4.07 2eybA12 GLY 20 HA3 -0.02 -0.05 0.37 -0.51 4.01 3.80 2eybA12 THR 21 H -0.05 0.63 -0.69 -0.55 8.28 7.63 2eybA12 THR 21 HA -0.03 0.10 0.81 -0.75 4.39 4.51 2eybA12 THR 21 HB -0.08 0.25 0.04 -0.04 4.32 4.49 2eybA12 THR 21 HG23 -0.04 -0.04 -0.03 -0.04 1.22 1.07 2eybA12 PRO 22 HA -0.00 0.10 0.38 -0.51 4.44 4.41 2eybA12 PRO 22 HB2 0.02 -0.25 0.02 -0.04 2.28 2.03 2eybA12 PRO 22 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2eybA12 PRO 22 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 2eybA12 PRO 22 HG3 -0.00 0.11 0.08 -0.04 2.03 2.18 2eybA12 PRO 22 HD2 -0.01 0.03 0.21 -0.04 3.68 3.86 2eybA12 PRO 22 HD3 -0.02 0.36 0.30 -0.04 3.65 4.25 2eybA12 GLU 23 H 0.03 0.19 0.16 -0.55 8.60 8.43 2eybA12 GLU 23 HA 0.06 0.17 0.34 -0.75 4.29 4.10 2eybA12 GLU 23 HB2 0.09 -0.07 0.10 -0.04 2.09 2.17 2eybA12 GLU 23 HB3 0.21 0.05 -0.05 -0.04 1.99 2.15 2eybA12 GLU 23 HG2 0.09 0.06 0.03 -0.04 2.34 2.48 2eybA12 GLU 23 HG3 0.04 -0.04 0.10 -0.04 2.34 2.41 2eybA12 ALA 24 H 0.06 0.10 -0.16 -0.55 8.40 7.86 2eybA12 ALA 24 HA 0.09 0.10 0.26 -0.75 4.34 4.03 2eybA12 ALA 24 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 2eybA12 LEU 25 H 0.05 0.08 -0.38 -0.55 8.37 7.57 2eybA12 LEU 25 HA 0.06 0.04 0.37 -0.75 4.35 4.06 2eybA12 LEU 25 HB2 0.02 -0.07 0.09 -0.04 1.64 1.64 2eybA12 LEU 25 HB3 0.01 0.14 0.02 -0.04 1.64 1.77 2eybA12 LEU 25 HG 0.02 -0.03 0.03 -0.04 1.64 1.62 2eybA12 LEU 25 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 2eybA12 LEU 25 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.75 2eybA12 CYS 26 H 0.07 0.52 -0.19 -0.55 8.50 8.36 2eybA12 CYS 26 HA 0.12 0.01 0.32 -0.75 4.58 4.28 2eybA12 CYS 26 HB2 -0.09 0.08 0.01 -0.04 2.97 2.93 2eybA12 CYS 26 HB3 -0.08 -0.04 0.02 -0.04 2.97 2.83 2eybA12 ALA 27 H 0.30 0.62 -0.25 -0.55 8.40 8.53 2eybA12 ALA 27 HA 0.14 -0.04 0.34 -0.75 4.34 4.04 2eybA12 ALA 27 HB3 0.11 0.04 -0.12 -0.04 1.41 1.40 2eybA12 THR 28 H 0.13 0.55 -0.17 -0.55 8.28 8.24 2eybA12 THR 28 HA 0.06 0.05 0.39 -0.75 4.39 4.14 2eybA12 THR 28 HB 0.10 0.08 0.17 -0.04 4.32 4.63 2eybA12 THR 28 HG23 0.06 -0.02 -0.04 -0.04 1.22 1.17 2eybA12 TYR 29 H 0.22 0.42 -0.16 -0.55 8.29 8.22 2eybA12 TYR 29 HA 0.03 0.02 0.36 -0.75 4.56 4.22 2eybA12 TYR 29 HB2 0.04 -0.01 0.10 -0.04 3.06 3.14 2eybA12 TYR 29 HB3 0.06 0.11 0.08 -0.04 2.98 3.19 2eybA12 TYR 29 HD2 0.04 0.02 -0.06 -0.04 7.15 7.10 2eybA12 TYR 29 HE2 0.02 -0.03 -0.03 -0.04 6.85 6.77 2eybA12 THR 30 H 0.16 0.32 -0.37 -0.55 8.28 7.83 2eybA12 THR 30 HA -0.07 0.05 0.59 -0.75 4.39 4.20 2eybA12 THR 30 HB 0.04 0.00 0.17 -0.04 4.32 4.49 2eybA12 THR 30 HG23 0.25 -0.02 -0.03 -0.04 1.22 1.38 2eybA12 GLY 31 H 0.01 0.34 -0.31 -0.55 8.43 7.93 2eybA12 GLY 31 HA2 -0.00 0.04 0.34 -0.51 4.01 3.88 2eybA12 GLY 31 HA3 -0.02 0.01 0.71 -0.51 4.01 4.20 2eybA12 CYS 32 H -0.01 0.30 -0.01 -0.55 8.50 8.23 2eybA12 CYS 32 HA -0.03 0.07 0.53 -0.75 4.58 4.40 2eybA12 CYS 32 HB2 -0.21 0.04 0.00 -0.04 2.97 2.76 2eybA12 CYS 32 HB3 -0.29 -0.07 0.01 -0.04 2.97 2.58 2eybA12 ILE 33 H -0.03 0.52 0.24 -0.55 8.25 8.43 2eybA12 ILE 33 HA -0.03 0.16 0.96 -0.75 4.18 4.52 2eybA12 ILE 33 HB -0.07 0.02 -0.03 -0.04 1.89 1.76 2eybA12 ILE 33 HG12 0.02 0.18 0.18 -0.04 1.49 1.82 2eybA12 ILE 33 HG13 -0.06 -0.11 0.03 -0.04 1.21 1.03 2eybA12 ILE 33 HG23 -0.06 0.01 -0.14 -0.04 0.93 0.71 2eybA12 ILE 33 HD13 -0.41 -0.02 -0.05 -0.04 0.88 0.36 2eybA12 ILE 34 H -0.02 0.14 0.12 -0.55 8.25 7.95 2eybA12 ILE 34 HA -0.01 0.22 0.94 -0.75 4.18 4.58 2eybA12 ILE 34 HB 0.01 -0.07 0.10 -0.04 1.89 1.89 2eybA12 ILE 34 HG12 0.06 0.08 -0.18 -0.04 1.49 1.41 2eybA12 ILE 34 HG13 0.03 -0.04 -0.15 -0.04 1.21 1.01 2eybA12 ILE 34 HG23 0.03 0.05 -0.15 -0.04 0.93 0.81 2eybA12 ILE 34 HD13 0.06 -0.03 -0.17 -0.04 0.88 0.71 2eybA12 ILE 35 H -0.00 0.67 0.26 -0.55 8.25 8.62 2eybA12 ILE 35 HA -0.02 0.12 0.70 -0.75 4.18 4.23 2eybA12 ILE 35 HB -0.01 -0.14 -0.05 -0.04 1.89 1.65 2eybA12 ILE 35 HG12 0.01 0.09 -0.31 -0.04 1.49 1.24 2eybA12 ILE 35 HG13 0.01 0.14 -0.15 -0.04 1.21 1.17 2eybA12 ILE 35 HG23 -0.03 -0.00 -0.12 -0.04 0.93 0.74 2eybA12 ILE 35 HD13 0.01 0.00 -0.45 -0.04 0.88 0.41 2eybA12 PRO 36 HA 0.00 0.13 0.48 -0.51 4.44 4.54 2eybA12 PRO 36 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 2eybA12 PRO 36 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 2eybA12 PRO 36 HG2 -0.01 -0.01 0.01 -0.04 2.03 1.97 2eybA12 PRO 36 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 2eybA12 PRO 36 HD2 -0.02 0.03 0.22 -0.04 3.68 3.86 2eybA12 PRO 36 HD3 -0.02 0.26 0.25 -0.04 3.65 4.10 2eybA12 GLY 37 H -0.00 -0.02 -0.43 -0.55 8.43 7.43 2eybA12 GLY 37 HA2 0.00 0.13 0.64 -0.51 4.01 4.27 2eybA12 GLY 37 HA3 -0.00 -0.02 0.27 -0.51 4.01 3.75 2eybA12 ALA 38 H 0.00 0.02 0.14 -0.55 8.40 8.02 2eybA12 ALA 38 HA 0.01 0.26 0.72 -0.75 4.34 4.57 2eybA12 ALA 38 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 2eybA12 THR 39 H 0.01 -0.04 0.08 -0.55 8.28 7.77 2eybA12 THR 39 HA 0.01 0.24 0.89 -0.75 4.39 4.78 2eybA12 THR 39 HB 0.01 -0.01 -0.06 -0.04 4.32 4.22 2eybA12 THR 39 HG23 0.01 -0.03 -0.10 -0.04 1.22 1.06 2eybA12 CYS 40 H 0.02 0.14 0.10 -0.55 8.50 8.20 2eybA12 CYS 40 HA 0.02 0.14 0.58 -0.75 4.58 4.57 2eybA12 CYS 40 HB2 0.02 0.03 -0.00 -0.04 2.97 2.98 2eybA12 CYS 40 HB3 0.02 -0.01 0.06 -0.04 2.97 3.00 2eybA12 PRO 41 HA 0.02 0.07 0.37 -0.51 4.44 4.39 2eybA12 PRO 41 HB2 0.07 -0.16 -0.09 -0.04 2.28 2.05 2eybA12 PRO 41 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 2eybA12 PRO 41 HG2 -0.00 0.07 0.02 -0.04 2.03 2.07 2eybA12 PRO 41 HG3 -0.00 0.07 0.05 -0.04 2.03 2.10 2eybA12 PRO 41 HD2 0.05 0.14 0.07 -0.04 3.68 3.91 2eybA12 PRO 41 HD3 0.01 0.23 0.19 -0.04 3.65 4.04 2eybA12 GLY 42 H 0.02 0.10 0.15 -0.55 8.43 8.16 2eybA12 GLY 42 HA2 0.02 0.24 0.61 -0.51 4.01 4.37 2eybA12 GLY 42 HA3 0.02 0.05 0.32 -0.51 4.01 3.89 2eybA12 ASP 43 H 0.04 0.02 0.05 -0.55 8.40 7.95 2eybA12 ASP 43 HA 0.03 0.13 0.41 -0.75 4.63 4.44 2eybA12 ASP 43 HB2 0.07 -0.02 0.04 -0.04 2.71 2.76 2eybA12 ASP 43 HB3 0.06 0.06 0.03 -0.04 2.70 2.81 2eybA12 TYR 44 H 0.13 -0.03 -0.54 -0.55 8.29 7.30 2eybA12 TYR 44 HA -0.02 0.26 0.63 -0.75 4.56 4.68 2eybA12 TYR 44 HB2 -0.02 -0.10 -0.10 -0.04 3.06 2.81 2eybA12 TYR 44 HB3 -0.02 0.00 -0.03 -0.04 2.98 2.89 2eybA12 TYR 44 HD2 -0.03 -0.06 -0.11 -0.04 7.15 6.91 2eybA12 TYR 44 HE2 -0.04 0.07 -0.17 -0.04 6.85 6.66 2eybA12 ALA 45 H 0.01 0.27 -0.74 -0.55 8.40 7.40 2eybA12 ALA 45 HA 0.02 0.02 0.40 -0.75 4.34 4.02 2eybA12 ALA 45 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 2eybA12 ASN 46 H -0.03 0.18 0.22 -0.55 8.53 8.36 2eybA12 ASN 46 HA -0.05 0.07 0.24 -0.75 4.76 4.27 2eybA12 ASN 46 HB2 -0.16 0.09 -0.39 -0.04 2.88 2.37 2eybA12 ASN 46 HB3 -0.17 0.42 -0.04 -0.04 2.79 2.96 2eybA12 ASN 46 HD21 -0.14 0.32 -0.11 -0.04 7.03 7.05 2eybA12 ASN 46 HD22 -0.07 -0.33 -0.25 -0.04 7.74 7.05