============================================================================= 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 1.248 3.147 2.031 -99.200 -91.000 TYR 29 0.840 -0.303 9.658 -6.237 -99.200 -91.000 TYR 44 0.840 -2.665 -6.930 -4.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eybA4 THR 1 HA -0.01 -0.13 0.20 -0.75 4.39 3.69 2eybA4 THR 1 HB -0.00 -0.06 -0.06 -0.04 4.32 4.16 2eybA4 THR 1 HG23 -0.01 -0.08 -0.05 -0.04 1.22 1.03 2eybA4 THR 2 H -0.04 0.12 0.07 -0.55 8.28 7.89 2eybA4 THR 2 HA -0.09 0.32 1.05 -0.75 4.39 4.91 2eybA4 THR 2 HB -0.09 -0.04 0.11 -0.04 4.32 4.25 2eybA4 THR 2 HG23 -0.25 -0.01 -0.14 -0.04 1.22 0.78 2eybA4 CYS 3 H -0.12 0.78 0.30 -0.55 8.50 8.90 2eybA4 CYS 3 HA -0.14 0.05 0.98 -0.75 4.58 4.71 2eybA4 CYS 3 HB2 -0.07 0.02 0.10 -0.04 2.97 2.99 2eybA4 CYS 3 HB3 -0.12 0.05 0.17 -0.04 2.97 3.02 2eybA4 CYS 4 H -0.20 -0.06 0.16 -0.55 8.50 7.85 2eybA4 CYS 4 HA -0.26 0.24 0.92 -0.75 4.58 4.72 2eybA4 CYS 4 HB2 -0.15 -0.07 -0.03 -0.04 2.97 2.68 2eybA4 CYS 4 HB3 -0.13 0.01 -0.07 -0.04 2.97 2.73 2eybA4 PRO 5 HA -0.51 0.11 0.45 -0.51 4.44 3.98 2eybA4 PRO 5 HB2 -0.04 -0.26 0.19 -0.04 2.28 2.13 2eybA4 PRO 5 HB3 0.05 0.05 0.11 -0.04 2.02 2.19 2eybA4 PRO 5 HG2 0.00 0.10 0.06 -0.04 2.03 2.16 2eybA4 PRO 5 HG3 0.04 0.15 0.12 -0.04 2.03 2.30 2eybA4 PRO 5 HD2 -0.11 0.00 0.01 -0.04 3.68 3.54 2eybA4 PRO 5 HD3 -0.20 0.35 -0.05 -0.04 3.65 3.71 2eybA4 SER 6 H -0.07 0.11 0.05 -0.55 8.46 8.00 2eybA4 SER 6 HA -0.05 0.35 0.85 -0.75 4.49 4.89 2eybA4 SER 6 HB2 -0.01 0.15 0.01 -0.04 3.95 4.06 2eybA4 SER 6 HB3 -0.01 -0.08 0.07 -0.04 3.93 3.87 2eybA4 ILE 7 H -0.02 0.25 0.15 -0.55 8.25 8.07 2eybA4 ILE 7 HA -0.03 0.25 0.44 -0.75 4.18 4.08 2eybA4 ILE 7 HB -0.01 -0.02 0.10 -0.04 1.89 1.91 2eybA4 ILE 7 HG12 -0.03 0.21 0.04 -0.04 1.49 1.67 2eybA4 ILE 7 HG13 -0.02 -0.06 0.11 -0.04 1.21 1.20 2eybA4 ILE 7 HG23 -0.00 0.02 0.00 -0.04 0.93 0.91 2eybA4 ILE 7 HD13 -0.01 0.01 0.03 -0.04 0.88 0.87 2eybA4 VAL 8 H -0.01 0.09 -0.16 -0.55 8.24 7.61 2eybA4 VAL 8 HA 0.01 0.12 0.45 -0.75 4.13 3.95 2eybA4 VAL 8 HB 0.01 -0.01 0.02 -0.04 2.12 2.10 2eybA4 VAL 8 HG13 0.02 0.03 -0.04 -0.04 0.97 0.93 2eybA4 VAL 8 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 2eybA4 ALA 9 H -0.01 0.11 -0.45 -0.55 8.40 7.50 2eybA4 ALA 9 HA 0.04 0.12 0.44 -0.75 4.34 4.19 2eybA4 ALA 9 HB3 -0.02 0.06 0.05 -0.04 1.41 1.47 2eybA4 ARG 10 H -0.01 0.26 -0.24 -0.55 8.46 7.92 2eybA4 ARG 10 HA 0.03 0.04 0.39 -0.75 4.34 4.05 2eybA4 ARG 10 HB2 -0.05 -0.02 0.07 -0.04 1.90 1.86 2eybA4 ARG 10 HB3 -0.00 0.14 0.17 -0.04 1.80 2.07 2eybA4 ARG 10 HG2 0.04 -0.01 -0.22 -0.04 1.67 1.44 2eybA4 ARG 10 HG3 0.03 -0.05 0.01 -0.04 1.67 1.61 2eybA4 ARG 10 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.19 2eybA4 ARG 10 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 2eybA4 SER 11 H 0.04 0.50 -0.17 -0.55 8.46 8.28 2eybA4 SER 11 HA 0.05 0.04 0.48 -0.75 4.49 4.31 2eybA4 SER 11 HB2 0.03 0.13 0.17 -0.04 3.95 4.24 2eybA4 SER 11 HB3 0.02 -0.02 0.03 -0.04 3.93 3.93 2eybA4 ASN 12 H 0.06 0.51 -0.13 -0.55 8.53 8.43 2eybA4 ASN 12 HA 0.04 0.00 0.35 -0.75 4.76 4.41 2eybA4 ASN 12 HB2 0.05 0.01 0.13 -0.04 2.88 3.03 2eybA4 ASN 12 HB3 0.09 0.09 0.17 -0.04 2.79 3.10 2eybA4 ASN 12 HD21 0.10 0.02 -0.01 -0.04 7.03 7.10 2eybA4 ASN 12 HD22 0.05 -0.06 0.12 -0.04 7.74 7.81 2eybA4 PHE 13 H 0.19 0.49 -0.40 -0.55 8.34 8.07 2eybA4 PHE 13 HA 0.02 0.05 0.35 -0.75 4.62 4.28 2eybA4 PHE 13 HB2 0.00 0.02 0.06 -0.04 3.15 3.19 2eybA4 PHE 13 HB3 -0.00 0.20 0.20 -0.04 3.06 3.41 2eybA4 PHE 13 HD2 0.01 0.07 -0.22 -0.04 7.28 7.10 2eybA4 PHE 13 HE2 0.00 0.04 -0.09 -0.04 7.38 7.29 2eybA4 PHE 13 HZ 0.00 -0.06 -0.08 -0.04 7.32 7.14 2eybA4 ASN 14 H 0.14 0.54 -0.07 -0.55 8.53 8.59 2eybA4 ASN 14 HA -0.25 0.03 0.37 -0.75 4.76 4.15 2eybA4 ASN 14 HB2 -0.01 -0.03 0.06 -0.04 2.88 2.85 2eybA4 ASN 14 HB3 0.10 0.00 0.09 -0.04 2.79 2.95 2eybA4 ASN 14 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 2eybA4 ASN 14 HD22 -0.01 -0.04 -0.28 -0.04 7.74 7.38 2eybA4 VAL 15 H -0.02 0.52 -0.22 -0.55 8.24 7.97 2eybA4 VAL 15 HA -0.04 0.03 0.57 -0.75 4.13 3.94 2eybA4 VAL 15 HB -0.01 0.10 0.11 -0.04 2.12 2.28 2eybA4 VAL 15 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.83 2eybA4 VAL 15 HG23 -0.00 0.06 0.00 -0.04 0.95 0.97 2eybA4 CYS 16 H -0.10 0.48 -0.26 -0.55 8.50 8.08 2eybA4 CYS 16 HA -0.13 0.02 0.44 -0.75 4.58 4.15 2eybA4 CYS 16 HB2 -0.09 0.02 0.12 -0.04 2.97 2.98 2eybA4 CYS 16 HB3 -0.19 0.20 0.21 -0.04 2.97 3.15 2eybA4 ARG 17 H -0.26 0.34 -0.24 -0.55 8.46 7.74 2eybA4 ARG 17 HA -0.19 0.17 0.44 -0.75 4.34 4.01 2eybA4 ARG 17 HB2 -0.51 0.01 0.04 -0.04 1.90 1.39 2eybA4 ARG 17 HB3 -0.26 0.03 0.03 -0.04 1.80 1.57 2eybA4 ARG 17 HG2 -0.13 -0.04 0.03 -0.04 1.67 1.49 2eybA4 ARG 17 HG3 -0.17 0.26 -0.00 -0.04 1.67 1.72 2eybA4 ARG 17 HD2 -0.08 -0.10 -0.01 -0.04 3.22 2.99 2eybA4 ARG 17 HD3 -0.29 -0.04 -0.03 -0.04 3.22 2.83 2eybA4 LEU 18 H -0.12 0.23 -0.61 -0.55 8.37 7.32 2eybA4 LEU 18 HA -0.06 -0.01 0.34 -0.75 4.35 3.86 2eybA4 LEU 18 HB2 -0.06 0.07 0.18 -0.04 1.64 1.79 2eybA4 LEU 18 HB3 -0.06 0.21 0.17 -0.04 1.64 1.92 2eybA4 LEU 18 HG -0.04 -0.02 -0.17 -0.04 1.64 1.37 2eybA4 LEU 18 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.88 2eybA4 LEU 18 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 2eybA4 PRO 19 HA -0.04 0.04 0.37 -0.51 4.44 4.30 2eybA4 PRO 19 HB2 -0.07 0.00 -0.05 -0.04 2.28 2.13 2eybA4 PRO 19 HB3 -0.05 -0.03 0.11 -0.04 2.02 2.02 2eybA4 PRO 19 HG2 -0.08 0.03 0.07 -0.04 2.03 2.01 2eybA4 PRO 19 HG3 -0.05 -0.02 0.06 -0.04 2.03 1.98 2eybA4 PRO 19 HD2 -0.10 0.43 -0.17 -0.04 3.68 3.80 2eybA4 PRO 19 HD3 -0.07 0.31 0.14 -0.04 3.65 3.98 2eybA4 GLY 20 H -0.07 0.30 -0.95 -0.55 8.43 7.16 2eybA4 GLY 20 HA2 -0.05 0.04 0.23 -0.51 4.01 3.73 2eybA4 GLY 20 HA3 -0.04 0.10 0.76 -0.51 4.01 4.33 2eybA4 THR 21 H -0.09 0.10 -0.09 -0.55 8.28 7.65 2eybA4 THR 21 HA -0.07 0.10 0.60 -0.75 4.39 4.26 2eybA4 THR 21 HB -0.16 0.09 -0.03 -0.04 4.32 4.18 2eybA4 THR 21 HG23 -0.14 -0.03 -0.02 -0.04 1.22 0.98 2eybA4 PRO 22 HA -0.03 0.08 0.39 -0.51 4.44 4.37 2eybA4 PRO 22 HB2 -0.00 -0.22 0.03 -0.04 2.28 2.05 2eybA4 PRO 22 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 2eybA4 PRO 22 HG2 -0.01 0.03 0.10 -0.04 2.03 2.10 2eybA4 PRO 22 HG3 -0.02 0.11 0.11 -0.04 2.03 2.20 2eybA4 PRO 22 HD2 -0.05 0.06 0.20 -0.04 3.68 3.85 2eybA4 PRO 22 HD3 -0.04 0.30 0.27 -0.04 3.65 4.14 2eybA4 GLU 23 H -0.01 0.17 0.18 -0.55 8.60 8.40 2eybA4 GLU 23 HA -0.08 0.18 0.38 -0.75 4.29 4.02 2eybA4 GLU 23 HB2 0.03 0.09 0.13 -0.04 2.09 2.30 2eybA4 GLU 23 HB3 0.07 -0.06 0.15 -0.04 1.99 2.10 2eybA4 GLU 23 HG2 0.28 -0.01 -0.23 -0.04 2.34 2.33 2eybA4 GLU 23 HG3 0.43 0.03 -0.02 -0.04 2.34 2.75 2eybA4 ALA 24 H 0.06 0.10 -0.02 -0.55 8.40 7.99 2eybA4 ALA 24 HA 0.11 0.12 0.35 -0.75 4.34 4.17 2eybA4 ALA 24 HB3 0.05 0.03 0.06 -0.04 1.41 1.50 2eybA4 LEU 25 H 0.04 0.01 -0.47 -0.55 8.37 7.40 2eybA4 LEU 25 HA 0.07 0.08 0.43 -0.75 4.35 4.18 2eybA4 LEU 25 HB2 0.01 -0.09 0.06 -0.04 1.64 1.57 2eybA4 LEU 25 HB3 -0.02 0.16 0.01 -0.04 1.64 1.74 2eybA4 LEU 25 HG 0.05 -0.02 0.02 -0.04 1.64 1.64 2eybA4 LEU 25 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 2eybA4 LEU 25 HD23 0.07 0.00 -0.09 -0.04 0.89 0.82 2eybA4 CYS 26 H 0.00 0.58 -0.15 -0.55 8.50 8.39 2eybA4 CYS 26 HA 0.07 0.03 0.33 -0.75 4.58 4.25 2eybA4 CYS 26 HB2 -0.28 0.07 0.06 -0.04 2.97 2.78 2eybA4 CYS 26 HB3 -0.16 0.00 0.05 -0.04 2.97 2.83 2eybA4 ALA 27 H 0.28 0.55 -0.29 -0.55 8.40 8.39 2eybA4 ALA 27 HA 0.27 -0.05 0.49 -0.75 4.34 4.30 2eybA4 ALA 27 HB3 0.15 0.08 0.05 -0.04 1.41 1.66 2eybA4 THR 28 H 0.14 0.52 -0.12 -0.55 8.28 8.27 2eybA4 THR 28 HA 0.07 0.05 0.43 -0.75 4.39 4.19 2eybA4 THR 28 HB 0.10 0.08 0.11 -0.04 4.32 4.56 2eybA4 THR 28 HG23 0.04 -0.02 0.01 -0.04 1.22 1.21 2eybA4 TYR 29 H 0.23 0.49 -0.20 -0.55 8.29 8.26 2eybA4 TYR 29 HA 0.03 -0.00 0.37 -0.75 4.56 4.21 2eybA4 TYR 29 HB2 0.03 0.14 0.04 -0.04 3.06 3.23 2eybA4 TYR 29 HB3 0.05 0.07 0.03 -0.04 2.98 3.09 2eybA4 TYR 29 HD2 0.02 0.01 -0.08 -0.04 7.15 7.06 2eybA4 TYR 29 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.77 2eybA4 THR 30 H 0.20 0.29 -0.43 -0.55 8.28 7.79 2eybA4 THR 30 HA 0.10 0.12 0.75 -0.75 4.39 4.61 2eybA4 THR 30 HB 0.17 -0.07 0.13 -0.04 4.32 4.51 2eybA4 THR 30 HG23 0.10 0.02 0.03 -0.04 1.22 1.33 2eybA4 GLY 31 H 0.09 0.60 0.19 -0.55 8.43 8.76 2eybA4 GLY 31 HA2 0.06 0.03 0.32 -0.51 4.01 3.91 2eybA4 GLY 31 HA3 0.05 0.12 0.96 -0.51 4.01 4.63 2eybA4 CYS 32 H 0.03 0.27 0.31 -0.55 8.50 8.56 2eybA4 CYS 32 HA -0.13 0.15 0.81 -0.75 4.58 4.65 2eybA4 CYS 32 HB2 -0.24 -0.06 0.08 -0.04 2.97 2.71 2eybA4 CYS 32 HB3 -0.34 0.03 -0.17 -0.04 2.97 2.46 2eybA4 ILE 33 H -0.08 0.76 0.42 -0.55 8.25 8.80 2eybA4 ILE 33 HA 0.02 0.14 0.90 -0.75 4.18 4.48 2eybA4 ILE 33 HB 0.05 -0.02 -0.01 -0.04 1.89 1.87 2eybA4 ILE 33 HG12 0.08 0.16 0.19 -0.04 1.49 1.88 2eybA4 ILE 33 HG13 0.02 -0.08 0.07 -0.04 1.21 1.18 2eybA4 ILE 33 HG23 0.15 0.02 -0.07 -0.04 0.93 0.99 2eybA4 ILE 33 HD13 0.19 -0.02 -0.02 -0.04 0.88 0.99 2eybA4 ILE 34 H 0.01 0.18 0.08 -0.55 8.25 7.96 2eybA4 ILE 34 HA -0.03 0.39 1.04 -0.75 4.18 4.83 2eybA4 ILE 34 HB 0.02 -0.06 0.15 -0.04 1.89 1.96 2eybA4 ILE 34 HG12 -0.06 0.04 -0.15 -0.04 1.49 1.28 2eybA4 ILE 34 HG13 -0.03 -0.04 -0.39 -0.04 1.21 0.71 2eybA4 ILE 34 HG23 0.01 0.00 -0.18 -0.04 0.93 0.73 2eybA4 ILE 34 HD13 0.09 -0.01 -0.15 -0.04 0.88 0.77 2eybA4 ILE 35 H -0.00 0.63 0.12 -0.55 8.25 8.45 2eybA4 ILE 35 HA 0.01 0.17 0.97 -0.75 4.18 4.57 2eybA4 ILE 35 HB 0.01 -0.10 0.04 -0.04 1.89 1.80 2eybA4 ILE 35 HG12 0.01 0.03 -0.05 -0.04 1.49 1.44 2eybA4 ILE 35 HG13 0.01 0.07 -0.13 -0.04 1.21 1.11 2eybA4 ILE 35 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 2eybA4 ILE 35 HD13 0.02 -0.02 -0.21 -0.04 0.88 0.63 2eybA4 PRO 36 HA 0.01 0.23 0.55 -0.51 4.44 4.72 2eybA4 PRO 36 HB2 0.01 -0.01 0.07 -0.04 2.28 2.30 2eybA4 PRO 36 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 2eybA4 PRO 36 HG2 0.01 0.00 -0.02 -0.04 2.03 1.97 2eybA4 PRO 36 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 2eybA4 PRO 36 HD2 0.01 0.04 0.20 -0.04 3.68 3.89 2eybA4 PRO 36 HD3 0.01 0.23 0.22 -0.04 3.65 4.06 2eybA4 GLY 37 H 0.01 0.07 -0.36 -0.55 8.43 7.61 2eybA4 GLY 37 HA2 0.00 0.11 0.80 -0.51 4.01 4.41 2eybA4 GLY 37 HA3 0.00 -0.01 0.25 -0.51 4.01 3.74 2eybA4 ALA 38 H 0.00 0.16 0.11 -0.55 8.40 8.12 2eybA4 ALA 38 HA 0.00 0.00 0.35 -0.75 4.34 3.94 2eybA4 ALA 38 HB3 0.00 0.01 0.01 -0.04 1.41 1.40 2eybA4 THR 39 H 0.01 0.27 0.36 -0.55 8.28 8.37 2eybA4 THR 39 HA 0.00 0.14 0.59 -0.75 4.39 4.37 2eybA4 THR 39 HB 0.00 0.04 -0.43 -0.04 4.32 3.90 2eybA4 THR 39 HG23 0.01 0.01 -0.22 -0.04 1.22 0.97 2eybA4 CYS 40 H 0.01 0.11 0.08 -0.55 8.50 8.15 2eybA4 CYS 40 HA 0.03 0.21 0.80 -0.75 4.58 4.86 2eybA4 CYS 40 HB2 0.02 -0.05 -0.08 -0.04 2.97 2.83 2eybA4 CYS 40 HB3 0.09 0.03 -0.01 -0.04 2.97 3.05 2eybA4 PRO 41 HA 0.02 0.08 0.46 -0.51 4.44 4.49 2eybA4 PRO 41 HB2 0.06 -0.12 0.01 -0.04 2.28 2.19 2eybA4 PRO 41 HB3 0.02 0.07 0.06 -0.04 2.02 2.12 2eybA4 PRO 41 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 2eybA4 PRO 41 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 2eybA4 PRO 41 HD2 0.10 0.09 0.17 -0.04 3.68 4.00 2eybA4 PRO 41 HD3 0.04 0.23 0.20 -0.04 3.65 4.08 2eybA4 GLY 42 H 0.02 0.16 0.12 -0.55 8.43 8.18 2eybA4 GLY 42 HA2 0.01 0.14 0.32 -0.51 4.01 3.98 2eybA4 GLY 42 HA3 0.01 0.05 0.42 -0.51 4.01 3.98 2eybA4 ASP 43 H 0.05 0.49 0.25 -0.55 8.40 8.63 2eybA4 ASP 43 HA 0.02 0.11 0.45 -0.75 4.63 4.46 2eybA4 ASP 43 HB2 0.03 0.16 -0.10 -0.04 2.71 2.76 2eybA4 ASP 43 HB3 0.05 -0.07 -0.20 -0.04 2.70 2.44 2eybA4 TYR 44 H 0.13 0.21 0.08 -0.55 8.29 8.16 2eybA4 TYR 44 HA -0.01 0.28 0.83 -0.75 4.56 4.90 2eybA4 TYR 44 HB2 -0.01 -0.04 0.03 -0.04 3.06 3.00 2eybA4 TYR 44 HB3 -0.01 0.01 0.05 -0.04 2.98 2.99 2eybA4 TYR 44 HD2 -0.02 -0.00 0.02 -0.04 7.15 7.11 2eybA4 TYR 44 HE2 -0.02 -0.01 0.04 -0.04 6.85 6.82 2eybA4 ALA 45 H 0.01 -0.04 -0.22 -0.55 8.40 7.61 2eybA4 ALA 45 HA -0.11 0.09 0.88 -0.75 4.34 4.45 2eybA4 ALA 45 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.36 2eybA4 ASN 46 H -0.18 0.51 -0.11 -0.55 8.53 8.20 2eybA4 ASN 46 HA -0.06 0.22 0.63 -0.75 4.76 4.79 2eybA4 ASN 46 HB2 -0.12 0.25 -0.46 -0.04 2.88 2.51 2eybA4 ASN 46 HB3 -0.06 -0.21 -0.18 -0.04 2.79 2.30 2eybA4 ASN 46 HD21 -0.12 0.25 -0.18 -0.04 7.03 6.94 2eybA4 ASN 46 HD22 -0.02 0.21 -0.07 -0.04 7.74 7.82