============================================================================= 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 1.423 2.943 2.326 -99.200 -91.000 TYR 29 0.840 -1.710 10.166 -5.886 -99.200 -91.000 TYR 44 0.840 -2.800 -8.032 -5.759 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eybA3 THR 1 HA -0.01 -0.16 0.22 -0.75 4.39 3.68 2eybA3 THR 1 HB -0.01 0.00 -0.08 -0.04 4.32 4.19 2eybA3 THR 1 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.17 2eybA3 THR 2 H -0.05 0.07 0.10 -0.55 8.28 7.85 2eybA3 THR 2 HA -0.11 0.14 0.80 -0.75 4.39 4.46 2eybA3 THR 2 HB -0.21 -0.03 0.09 -0.04 4.32 4.13 2eybA3 THR 2 HG23 -0.64 -0.01 -0.16 -0.04 1.22 0.36 2eybA3 CYS 3 H -0.11 0.70 0.28 -0.55 8.50 8.83 2eybA3 CYS 3 HA -0.04 0.06 1.03 -0.75 4.58 4.88 2eybA3 CYS 3 HB2 -0.03 -0.08 0.19 -0.04 2.97 3.01 2eybA3 CYS 3 HB3 0.03 0.19 0.09 -0.04 2.97 3.24 2eybA3 CYS 4 H -0.03 0.03 0.12 -0.55 8.50 8.07 2eybA3 CYS 4 HA -0.04 0.17 0.95 -0.75 4.58 4.90 2eybA3 CYS 4 HB2 -0.03 -0.14 -0.01 -0.04 2.97 2.75 2eybA3 CYS 4 HB3 -0.02 0.04 0.01 -0.04 2.97 2.97 2eybA3 PRO 5 HA 0.44 0.14 0.48 -0.51 4.44 4.99 2eybA3 PRO 5 HB2 0.10 -0.22 0.23 -0.04 2.28 2.35 2eybA3 PRO 5 HB3 0.25 0.05 0.11 -0.04 2.02 2.39 2eybA3 PRO 5 HG2 0.05 0.13 0.15 -0.04 2.03 2.32 2eybA3 PRO 5 HG3 0.08 0.02 0.09 -0.04 2.03 2.18 2eybA3 PRO 5 HD2 0.02 0.24 0.40 -0.04 3.68 4.29 2eybA3 PRO 5 HD3 -0.06 0.10 0.33 -0.04 3.65 3.98 2eybA3 SER 6 H 0.06 0.13 0.08 -0.55 8.46 8.18 2eybA3 SER 6 HA 0.02 0.35 0.89 -0.75 4.49 5.00 2eybA3 SER 6 HB2 0.03 0.14 -0.01 -0.04 3.95 4.07 2eybA3 SER 6 HB3 0.03 -0.07 0.08 -0.04 3.93 3.93 2eybA3 ILE 7 H 0.02 0.24 0.16 -0.55 8.25 8.12 2eybA3 ILE 7 HA 0.02 0.18 0.41 -0.75 4.18 4.04 2eybA3 ILE 7 HB 0.02 -0.02 0.09 -0.04 1.89 1.94 2eybA3 ILE 7 HG12 0.01 0.15 0.06 -0.04 1.49 1.67 2eybA3 ILE 7 HG13 0.01 -0.06 0.14 -0.04 1.21 1.26 2eybA3 ILE 7 HG23 0.02 0.03 -0.01 -0.04 0.93 0.92 2eybA3 ILE 7 HD13 0.01 0.02 0.04 -0.04 0.88 0.90 2eybA3 VAL 8 H 0.03 0.08 -0.16 -0.55 8.24 7.64 2eybA3 VAL 8 HA 0.03 0.10 0.36 -0.75 4.13 3.87 2eybA3 VAL 8 HB 0.03 0.00 0.03 -0.04 2.12 2.14 2eybA3 VAL 8 HG13 0.03 0.03 -0.04 -0.04 0.97 0.94 2eybA3 VAL 8 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 2eybA3 ALA 9 H 0.04 0.08 -0.39 -0.55 8.40 7.58 2eybA3 ALA 9 HA 0.06 0.11 0.34 -0.75 4.34 4.10 2eybA3 ALA 9 HB3 0.03 0.07 0.07 -0.04 1.41 1.53 2eybA3 ARG 10 H 0.04 0.28 -0.21 -0.55 8.46 8.02 2eybA3 ARG 10 HA 0.08 0.05 0.38 -0.75 4.34 4.09 2eybA3 ARG 10 HB2 -0.01 -0.06 0.05 -0.04 1.90 1.84 2eybA3 ARG 10 HB3 0.04 0.12 0.11 -0.04 1.80 2.03 2eybA3 ARG 10 HG2 0.11 -0.01 -0.18 -0.04 1.67 1.54 2eybA3 ARG 10 HG3 0.03 -0.03 0.01 -0.04 1.67 1.63 2eybA3 ARG 10 HD2 0.03 0.04 -0.03 -0.04 3.22 3.21 2eybA3 ARG 10 HD3 0.04 -0.02 -0.04 -0.04 3.22 3.16 2eybA3 SER 11 H 0.06 0.53 -0.21 -0.55 8.46 8.30 2eybA3 SER 11 HA 0.07 0.04 0.42 -0.75 4.49 4.26 2eybA3 SER 11 HB2 0.04 0.02 0.08 -0.04 3.95 4.05 2eybA3 SER 11 HB3 0.04 0.11 0.18 -0.04 3.93 4.23 2eybA3 ASN 12 H 0.08 0.59 -0.10 -0.55 8.53 8.56 2eybA3 ASN 12 HA 0.05 0.01 0.44 -0.75 4.76 4.51 2eybA3 ASN 12 HB2 0.08 0.12 0.12 -0.04 2.88 3.16 2eybA3 ASN 12 HB3 0.07 -0.01 0.02 -0.04 2.79 2.83 2eybA3 ASN 12 HD21 0.05 0.03 -0.03 -0.04 7.03 7.04 2eybA3 ASN 12 HD22 0.03 -0.06 -0.01 -0.04 7.74 7.66 2eybA3 PHE 13 H 0.21 0.50 -0.28 -0.55 8.34 8.21 2eybA3 PHE 13 HA 0.02 0.05 0.38 -0.75 4.62 4.32 2eybA3 PHE 13 HB2 0.02 0.05 0.00 -0.04 3.15 3.17 2eybA3 PHE 13 HB3 0.01 0.15 0.19 -0.04 3.06 3.37 2eybA3 PHE 13 HD2 0.01 0.05 -0.26 -0.04 7.28 7.04 2eybA3 PHE 13 HE2 0.00 0.13 -0.03 -0.04 7.38 7.44 2eybA3 PHE 13 HZ 0.00 -0.07 -0.06 -0.04 7.32 7.15 2eybA3 ASN 14 H 0.15 0.57 -0.25 -0.55 8.53 8.46 2eybA3 ASN 14 HA -0.20 0.02 0.38 -0.75 4.76 4.21 2eybA3 ASN 14 HB2 0.05 0.18 0.17 -0.04 2.88 3.24 2eybA3 ASN 14 HB3 0.00 -0.04 -0.02 -0.04 2.79 2.69 2eybA3 ASN 14 HD21 0.18 0.46 0.05 -0.04 7.03 7.67 2eybA3 ASN 14 HD22 0.19 -0.09 -0.04 -0.04 7.74 7.76 2eybA3 VAL 15 H -0.00 0.35 -0.24 -0.55 8.24 7.80 2eybA3 VAL 15 HA -0.03 0.02 0.43 -0.75 4.13 3.80 2eybA3 VAL 15 HB 0.00 0.14 0.18 -0.04 2.12 2.41 2eybA3 VAL 15 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.85 2eybA3 VAL 15 HG23 0.01 0.09 0.04 -0.04 0.95 1.05 2eybA3 CYS 16 H -0.07 0.62 -0.15 -0.55 8.50 8.36 2eybA3 CYS 16 HA -0.08 0.02 0.48 -0.75 4.58 4.24 2eybA3 CYS 16 HB2 -0.03 0.00 0.10 -0.04 2.97 3.00 2eybA3 CYS 16 HB3 -0.12 0.14 0.16 -0.04 2.97 3.11 2eybA3 ARG 17 H -0.26 0.44 -0.28 -0.55 8.46 7.81 2eybA3 ARG 17 HA -0.20 0.11 0.44 -0.75 4.34 3.94 2eybA3 ARG 17 HB2 -0.66 0.02 0.07 -0.04 1.90 1.28 2eybA3 ARG 17 HB3 -0.38 0.04 0.08 -0.04 1.80 1.49 2eybA3 ARG 17 HG2 -0.16 -0.01 0.09 -0.04 1.67 1.55 2eybA3 ARG 17 HG3 -0.19 0.07 0.05 -0.04 1.67 1.55 2eybA3 ARG 17 HD2 -0.37 -0.06 0.01 -0.04 3.22 2.75 2eybA3 ARG 17 HD3 -0.32 0.02 -0.03 -0.04 3.22 2.84 2eybA3 LEU 18 H -0.11 0.23 -0.82 -0.55 8.37 7.12 2eybA3 LEU 18 HA -0.06 0.04 0.54 -0.75 4.35 4.12 2eybA3 LEU 18 HB2 -0.05 0.11 0.14 -0.04 1.64 1.79 2eybA3 LEU 18 HB3 -0.05 0.17 0.18 -0.04 1.64 1.90 2eybA3 LEU 18 HG -0.03 -0.03 -0.17 -0.04 1.64 1.37 2eybA3 LEU 18 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 2eybA3 LEU 18 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.80 2eybA3 PRO 19 HA -0.04 0.05 0.40 -0.51 4.44 4.34 2eybA3 PRO 19 HB2 -0.06 0.01 -0.08 -0.04 2.28 2.11 2eybA3 PRO 19 HB3 -0.04 -0.02 0.10 -0.04 2.02 2.02 2eybA3 PRO 19 HG2 -0.06 0.02 0.08 -0.04 2.03 2.04 2eybA3 PRO 19 HG3 -0.04 -0.01 0.08 -0.04 2.03 2.01 2eybA3 PRO 19 HD2 -0.08 0.43 0.05 -0.04 3.68 4.03 2eybA3 PRO 19 HD3 -0.06 0.34 0.21 -0.04 3.65 4.09 2eybA3 GLY 20 H -0.07 0.09 -0.76 -0.55 8.43 7.15 2eybA3 GLY 20 HA2 -0.06 0.07 0.14 -0.51 4.01 3.65 2eybA3 GLY 20 HA3 -0.05 0.15 0.82 -0.51 4.01 4.43 2eybA3 THR 21 H -0.10 0.13 0.04 -0.55 8.28 7.80 2eybA3 THR 21 HA -0.08 0.15 0.77 -0.75 4.39 4.48 2eybA3 THR 21 HB -0.15 -0.00 -0.08 -0.04 4.32 4.05 2eybA3 THR 21 HG23 -0.17 -0.02 -0.02 -0.04 1.22 0.96 2eybA3 PRO 22 HA -0.03 0.05 0.34 -0.51 4.44 4.28 2eybA3 PRO 22 HB2 -0.02 -0.14 0.06 -0.04 2.28 2.14 2eybA3 PRO 22 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 2eybA3 PRO 22 HG2 -0.03 0.04 0.09 -0.04 2.03 2.08 2eybA3 PRO 22 HG3 -0.03 0.09 0.10 -0.04 2.03 2.15 2eybA3 PRO 22 HD2 -0.07 0.08 0.19 -0.04 3.68 3.83 2eybA3 PRO 22 HD3 -0.05 0.31 0.24 -0.04 3.65 4.11 2eybA3 GLU 23 H -0.00 0.16 0.16 -0.55 8.60 8.37 2eybA3 GLU 23 HA -0.05 0.19 0.33 -0.75 4.29 4.00 2eybA3 GLU 23 HB2 0.09 -0.07 0.13 -0.04 2.09 2.20 2eybA3 GLU 23 HB3 0.20 0.06 0.04 -0.04 1.99 2.25 2eybA3 GLU 23 HG2 0.00 0.11 0.07 -0.04 2.34 2.48 2eybA3 GLU 23 HG3 0.01 -0.07 0.14 -0.04 2.34 2.39 2eybA3 ALA 24 H 0.06 0.10 -0.06 -0.55 8.40 7.95 2eybA3 ALA 24 HA 0.11 0.11 0.30 -0.75 4.34 4.10 2eybA3 ALA 24 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 2eybA3 LEU 25 H 0.04 0.02 -0.52 -0.55 8.37 7.37 2eybA3 LEU 25 HA 0.06 0.06 0.38 -0.75 4.35 4.10 2eybA3 LEU 25 HB2 -0.00 -0.10 0.04 -0.04 1.64 1.53 2eybA3 LEU 25 HB3 -0.04 0.14 -0.01 -0.04 1.64 1.70 2eybA3 LEU 25 HG 0.03 -0.02 0.01 -0.04 1.64 1.61 2eybA3 LEU 25 HD13 -0.05 0.00 0.00 -0.04 0.93 0.85 2eybA3 LEU 25 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.75 2eybA3 CYS 26 H 0.02 0.64 -0.14 -0.55 8.50 8.47 2eybA3 CYS 26 HA 0.05 0.01 0.24 -0.75 4.58 4.13 2eybA3 CYS 26 HB2 -0.20 0.11 0.05 -0.04 2.97 2.90 2eybA3 CYS 26 HB3 -0.11 -0.01 0.04 -0.04 2.97 2.85 2eybA3 ALA 27 H 0.30 0.35 -0.46 -0.55 8.40 8.05 2eybA3 ALA 27 HA 0.25 0.00 0.37 -0.75 4.34 4.21 2eybA3 ALA 27 HB3 0.05 0.04 -0.05 -0.04 1.41 1.41 2eybA3 THR 28 H 0.10 0.43 0.01 -0.55 8.28 8.27 2eybA3 THR 28 HA 0.02 0.06 0.46 -0.75 4.39 4.18 2eybA3 THR 28 HB 0.08 0.06 0.14 -0.04 4.32 4.55 2eybA3 THR 28 HG23 0.01 -0.02 0.02 -0.04 1.22 1.19 2eybA3 TYR 29 H 0.21 0.57 -0.23 -0.55 8.29 8.29 2eybA3 TYR 29 HA 0.01 -0.02 0.30 -0.75 4.56 4.11 2eybA3 TYR 29 HB2 0.02 0.14 -0.04 -0.04 3.06 3.15 2eybA3 TYR 29 HB3 0.03 0.06 -0.01 -0.04 2.98 3.02 2eybA3 TYR 29 HD2 0.01 0.01 -0.09 -0.04 7.15 7.04 2eybA3 TYR 29 HE2 0.00 -0.03 -0.02 -0.04 6.85 6.76 2eybA3 THR 30 H 0.16 0.32 -0.40 -0.55 8.28 7.81 2eybA3 THR 30 HA 0.06 0.10 0.61 -0.75 4.39 4.40 2eybA3 THR 30 HB 0.14 0.03 0.02 -0.04 4.32 4.47 2eybA3 THR 30 HG23 0.09 -0.05 -0.05 -0.04 1.22 1.17 2eybA3 GLY 31 H 0.06 0.53 0.10 -0.55 8.43 8.57 2eybA3 GLY 31 HA2 -0.02 0.03 0.33 -0.51 4.01 3.84 2eybA3 GLY 31 HA3 0.00 0.10 0.92 -0.51 4.01 4.53 2eybA3 CYS 32 H -0.01 0.42 0.18 -0.55 8.50 8.54 2eybA3 CYS 32 HA -0.09 0.10 0.71 -0.75 4.58 4.54 2eybA3 CYS 32 HB2 -0.05 0.02 -0.25 -0.04 2.97 2.64 2eybA3 CYS 32 HB3 -0.07 -0.08 -0.04 -0.04 2.97 2.74 2eybA3 ILE 33 H -0.13 0.72 0.31 -0.55 8.25 8.60 2eybA3 ILE 33 HA -0.08 0.12 0.95 -0.75 4.18 4.42 2eybA3 ILE 33 HB -0.10 0.05 0.03 -0.04 1.89 1.83 2eybA3 ILE 33 HG12 -0.20 0.19 0.20 -0.04 1.49 1.64 2eybA3 ILE 33 HG13 -0.08 -0.04 0.04 -0.04 1.21 1.09 2eybA3 ILE 33 HG23 -0.21 -0.02 -0.09 -0.04 0.93 0.57 2eybA3 ILE 33 HD13 -0.15 -0.02 -0.04 -0.04 0.88 0.63 2eybA3 ILE 34 H -0.04 0.14 0.22 -0.55 8.25 8.01 2eybA3 ILE 34 HA -0.05 0.29 1.05 -0.75 4.18 4.72 2eybA3 ILE 34 HB -0.01 -0.05 0.11 -0.04 1.89 1.90 2eybA3 ILE 34 HG12 -0.01 -0.03 -0.09 -0.04 1.49 1.32 2eybA3 ILE 34 HG13 0.03 -0.10 -0.01 -0.04 1.21 1.09 2eybA3 ILE 34 HG23 -0.00 0.02 -0.16 -0.04 0.93 0.75 2eybA3 ILE 34 HD13 -0.05 0.03 -0.13 -0.04 0.88 0.70 2eybA3 ILE 35 H -0.02 0.72 0.29 -0.55 8.25 8.69 2eybA3 ILE 35 HA -0.01 0.14 0.83 -0.75 4.18 4.38 2eybA3 ILE 35 HB -0.01 -0.10 0.07 -0.04 1.89 1.81 2eybA3 ILE 35 HG12 -0.02 0.10 -0.04 -0.04 1.49 1.49 2eybA3 ILE 35 HG13 -0.01 0.19 -0.06 -0.04 1.21 1.29 2eybA3 ILE 35 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.64 2eybA3 ILE 35 HD13 0.00 -0.05 -0.22 -0.04 0.88 0.57 2eybA3 PRO 36 HA 0.00 0.15 0.52 -0.51 4.44 4.60 2eybA3 PRO 36 HB2 0.00 -0.01 0.06 -0.04 2.28 2.29 2eybA3 PRO 36 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2eybA3 PRO 36 HG2 -0.00 0.01 0.05 -0.04 2.03 2.05 2eybA3 PRO 36 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 2eybA3 PRO 36 HD2 -0.00 0.08 0.14 -0.04 3.68 3.86 2eybA3 PRO 36 HD3 -0.00 0.16 0.21 -0.04 3.65 3.98 2eybA3 GLY 37 H -0.00 0.02 -0.73 -0.55 8.43 7.17 2eybA3 GLY 37 HA2 0.00 0.12 0.84 -0.51 4.01 4.46 2eybA3 GLY 37 HA3 0.00 -0.00 0.20 -0.51 4.01 3.70 2eybA3 ALA 38 H 0.00 0.05 0.12 -0.55 8.40 8.02 2eybA3 ALA 38 HA -0.00 0.20 0.50 -0.75 4.34 4.28 2eybA3 ALA 38 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 2eybA3 THR 39 H 0.00 -0.01 -0.02 -0.55 8.28 7.70 2eybA3 THR 39 HA 0.00 0.12 0.53 -0.75 4.39 4.29 2eybA3 THR 39 HB 0.00 -0.04 0.03 -0.04 4.32 4.28 2eybA3 THR 39 HG23 0.00 0.04 -0.12 -0.04 1.22 1.10 2eybA3 CYS 40 H 0.00 0.14 0.11 -0.55 8.50 8.20 2eybA3 CYS 40 HA 0.01 0.17 0.62 -0.75 4.58 4.62 2eybA3 CYS 40 HB2 0.01 -0.08 0.03 -0.04 2.97 2.88 2eybA3 CYS 40 HB3 0.03 0.12 -0.10 -0.04 2.97 2.98 2eybA3 PRO 41 HA 0.01 0.05 0.43 -0.51 4.44 4.43 2eybA3 PRO 41 HB2 0.04 -0.14 -0.04 -0.04 2.28 2.10 2eybA3 PRO 41 HB3 0.03 0.07 0.08 -0.04 2.02 2.17 2eybA3 PRO 41 HG2 0.14 -0.00 0.00 -0.04 2.03 2.13 2eybA3 PRO 41 HG3 0.08 0.08 0.03 -0.04 2.03 2.17 2eybA3 PRO 41 HD2 0.04 0.16 0.14 -0.04 3.68 3.98 2eybA3 PRO 41 HD3 0.03 0.19 0.11 -0.04 3.65 3.94 2eybA3 GLY 42 H -0.01 0.15 0.15 -0.55 8.43 8.17 2eybA3 GLY 42 HA2 -0.01 0.16 0.29 -0.51 4.01 3.93 2eybA3 GLY 42 HA3 -0.03 0.04 0.32 -0.51 4.01 3.84 2eybA3 ASP 43 H -0.06 -0.01 -0.44 -0.55 8.40 7.35 2eybA3 ASP 43 HA -0.20 0.09 0.42 -0.75 4.63 4.18 2eybA3 ASP 43 HB2 -0.20 -0.01 -0.05 -0.04 2.71 2.42 2eybA3 ASP 43 HB3 -0.48 0.03 0.00 -0.04 2.70 2.22 2eybA3 TYR 44 H -0.00 0.32 -0.47 -0.55 8.29 7.58 2eybA3 TYR 44 HA -0.02 0.26 0.70 -0.75 4.56 4.75 2eybA3 TYR 44 HB2 -0.02 -0.03 -0.07 -0.04 3.06 2.90 2eybA3 TYR 44 HB3 -0.03 -0.00 -0.21 -0.04 2.98 2.70 2eybA3 TYR 44 HD2 -0.01 -0.05 -0.09 -0.04 7.15 6.95 2eybA3 TYR 44 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.73 2eybA3 ALA 45 H 0.00 0.28 -0.37 -0.55 8.40 7.76 2eybA3 ALA 45 HA 0.02 0.09 0.95 -0.75 4.34 4.65 2eybA3 ALA 45 HB3 0.00 0.01 -0.07 -0.04 1.41 1.32 2eybA3 ASN 46 H 0.02 0.19 -0.14 -0.55 8.53 8.05 2eybA3 ASN 46 HA 0.00 0.17 0.51 -0.75 4.76 4.69 2eybA3 ASN 46 HB2 0.03 0.41 -0.52 -0.04 2.88 2.76 2eybA3 ASN 46 HB3 0.01 -0.21 -0.52 -0.04 2.79 2.04 2eybA3 ASN 46 HD21 -0.00 0.57 -0.06 -0.04 7.03 7.49 2eybA3 ASN 46 HD22 -0.01 -0.09 0.02 -0.04 7.74 7.62