============================================================================= 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 0.795 3.194 2.476 -99.200 -91.000 TYR 29 0.840 0.680 9.301 -6.605 -99.200 -91.000 TYR 44 0.840 -3.177 -7.551 -4.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eybA6 THR 1 HA -0.01 -0.09 0.11 -0.75 4.39 3.64 2eybA6 THR 1 HB -0.01 -0.10 0.05 -0.04 4.32 4.21 2eybA6 THR 1 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 2eybA6 THR 2 H -0.03 0.10 0.08 -0.55 8.28 7.88 2eybA6 THR 2 HA -0.08 0.17 0.95 -0.75 4.39 4.67 2eybA6 THR 2 HB -0.12 -0.03 0.05 -0.04 4.32 4.18 2eybA6 THR 2 HG23 -0.39 -0.01 -0.20 -0.04 1.22 0.58 2eybA6 CYS 3 H -0.03 0.81 0.31 -0.55 8.50 9.04 2eybA6 CYS 3 HA 0.07 0.10 0.97 -0.75 4.58 4.96 2eybA6 CYS 3 HB2 0.03 -0.02 0.16 -0.04 2.97 3.10 2eybA6 CYS 3 HB3 0.29 0.06 -0.08 -0.04 2.97 3.19 2eybA6 CYS 4 H 0.02 0.05 0.15 -0.55 8.50 8.18 2eybA6 CYS 4 HA 0.05 0.18 0.93 -0.75 4.58 4.98 2eybA6 CYS 4 HB2 -0.04 -0.14 -0.01 -0.04 2.97 2.73 2eybA6 CYS 4 HB3 -0.03 0.03 -0.01 -0.04 2.97 2.92 2eybA6 PRO 5 HA -0.65 0.07 0.43 -0.51 4.44 3.78 2eybA6 PRO 5 HB2 -0.09 -0.22 0.19 -0.04 2.28 2.11 2eybA6 PRO 5 HB3 -0.14 0.03 0.10 -0.04 2.02 1.97 2eybA6 PRO 5 HG2 -0.01 0.12 0.09 -0.04 2.03 2.19 2eybA6 PRO 5 HG3 0.02 0.05 0.15 -0.04 2.03 2.20 2eybA6 PRO 5 HD2 -0.01 0.02 0.06 -0.04 3.68 3.71 2eybA6 PRO 5 HD3 0.12 0.22 0.28 -0.04 3.65 4.23 2eybA6 SER 6 H -0.09 0.14 0.03 -0.55 8.46 7.99 2eybA6 SER 6 HA -0.09 0.34 0.87 -0.75 4.49 4.85 2eybA6 SER 6 HB2 -0.06 0.13 0.00 -0.04 3.95 3.98 2eybA6 SER 6 HB3 -0.04 -0.05 0.07 -0.04 3.93 3.86 2eybA6 ILE 7 H -0.04 0.27 0.15 -0.55 8.25 8.09 2eybA6 ILE 7 HA -0.02 0.10 0.39 -0.75 4.18 3.90 2eybA6 ILE 7 HB -0.01 -0.03 0.10 -0.04 1.89 1.91 2eybA6 ILE 7 HG12 -0.02 0.27 0.08 -0.04 1.49 1.78 2eybA6 ILE 7 HG13 -0.03 -0.05 0.14 -0.04 1.21 1.23 2eybA6 ILE 7 HG23 0.00 0.03 -0.02 -0.04 0.93 0.91 2eybA6 ILE 7 HD13 -0.01 0.01 0.05 -0.04 0.88 0.89 2eybA6 VAL 8 H -0.01 0.09 -0.28 -0.55 8.24 7.48 2eybA6 VAL 8 HA 0.01 0.08 0.34 -0.75 4.13 3.80 2eybA6 VAL 8 HB -0.01 0.02 0.01 -0.04 2.12 2.10 2eybA6 VAL 8 HG13 0.01 0.03 -0.05 -0.04 0.97 0.92 2eybA6 VAL 8 HG23 -0.01 0.00 0.04 -0.04 0.95 0.95 2eybA6 ALA 9 H -0.00 0.30 -0.37 -0.55 8.40 7.78 2eybA6 ALA 9 HA 0.05 0.11 0.43 -0.75 4.34 4.18 2eybA6 ALA 9 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 2eybA6 ARG 10 H 0.02 0.24 -0.17 -0.55 8.46 8.00 2eybA6 ARG 10 HA 0.08 0.05 0.41 -0.75 4.34 4.12 2eybA6 ARG 10 HB2 -0.01 -0.08 0.07 -0.04 1.90 1.83 2eybA6 ARG 10 HB3 0.02 0.14 0.13 -0.04 1.80 2.05 2eybA6 ARG 10 HG2 0.06 -0.01 -0.17 -0.04 1.67 1.52 2eybA6 ARG 10 HG3 0.00 -0.04 0.00 -0.04 1.67 1.60 2eybA6 ARG 10 HD2 0.01 0.07 -0.04 -0.04 3.22 3.23 2eybA6 ARG 10 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 2eybA6 SER 11 H 0.05 0.60 -0.07 -0.55 8.46 8.48 2eybA6 SER 11 HA 0.06 0.04 0.42 -0.75 4.49 4.25 2eybA6 SER 11 HB2 0.03 0.10 0.12 -0.04 3.95 4.16 2eybA6 SER 11 HB3 0.03 -0.02 0.04 -0.04 3.93 3.94 2eybA6 ASN 12 H 0.08 0.47 -0.25 -0.55 8.53 8.27 2eybA6 ASN 12 HA 0.06 0.03 0.47 -0.75 4.76 4.57 2eybA6 ASN 12 HB2 0.09 0.12 0.16 -0.04 2.88 3.21 2eybA6 ASN 12 HB3 0.11 -0.02 -0.00 -0.04 2.79 2.84 2eybA6 ASN 12 HD21 0.04 0.54 0.11 -0.04 7.03 7.69 2eybA6 ASN 12 HD22 0.03 -0.09 0.00 -0.04 7.74 7.64 2eybA6 PHE 13 H 0.21 0.42 -0.26 -0.55 8.34 8.16 2eybA6 PHE 13 HA 0.04 0.02 0.35 -0.75 4.62 4.28 2eybA6 PHE 13 HB2 0.04 0.08 0.06 -0.04 3.15 3.29 2eybA6 PHE 13 HB3 0.02 0.12 0.18 -0.04 3.06 3.35 2eybA6 PHE 13 HD2 0.03 0.05 -0.28 -0.04 7.28 7.04 2eybA6 PHE 13 HE2 0.02 0.05 -0.06 -0.04 7.38 7.35 2eybA6 PHE 13 HZ 0.02 -0.07 -0.07 -0.04 7.32 7.16 2eybA6 ASN 14 H 0.18 0.52 -0.16 -0.55 8.53 8.52 2eybA6 ASN 14 HA -0.08 0.04 0.36 -0.75 4.76 4.33 2eybA6 ASN 14 HB2 0.06 0.11 0.11 -0.04 2.88 3.12 2eybA6 ASN 14 HB3 0.03 -0.02 -0.02 -0.04 2.79 2.74 2eybA6 ASN 14 HD21 0.15 0.35 0.06 -0.04 7.03 7.55 2eybA6 ASN 14 HD22 0.15 -0.08 -0.03 -0.04 7.74 7.75 2eybA6 VAL 15 H 0.01 0.33 -0.26 -0.55 8.24 7.77 2eybA6 VAL 15 HA -0.02 0.02 0.45 -0.75 4.13 3.83 2eybA6 VAL 15 HB 0.01 0.09 0.17 -0.04 2.12 2.35 2eybA6 VAL 15 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 2eybA6 VAL 15 HG23 0.01 0.06 0.07 -0.04 0.95 1.05 2eybA6 CYS 16 H -0.06 0.66 -0.19 -0.55 8.50 8.37 2eybA6 CYS 16 HA -0.08 -0.03 0.36 -0.75 4.58 4.08 2eybA6 CYS 16 HB2 -0.02 -0.00 0.08 -0.04 2.97 2.99 2eybA6 CYS 16 HB3 -0.15 0.13 0.15 -0.04 2.97 3.06 2eybA6 ARG 17 H -0.22 0.35 -0.40 -0.55 8.46 7.64 2eybA6 ARG 17 HA -0.17 0.18 0.53 -0.75 4.34 4.12 2eybA6 ARG 17 HB2 -0.53 0.00 0.06 -0.04 1.90 1.39 2eybA6 ARG 17 HB3 -0.22 0.02 0.04 -0.04 1.80 1.60 2eybA6 ARG 17 HG2 -0.11 0.02 0.17 -0.04 1.67 1.70 2eybA6 ARG 17 HG3 -0.18 0.05 0.05 -0.04 1.67 1.54 2eybA6 ARG 17 HD2 -0.07 -0.12 0.03 -0.04 3.22 3.02 2eybA6 ARG 17 HD3 -0.28 -0.03 -0.01 -0.04 3.22 2.86 2eybA6 LEU 18 H -0.09 0.27 -0.63 -0.55 8.37 7.37 2eybA6 LEU 18 HA -0.05 0.00 0.65 -0.75 4.35 4.20 2eybA6 LEU 18 HB2 -0.04 0.04 0.18 -0.04 1.64 1.78 2eybA6 LEU 18 HB3 -0.04 0.05 0.14 -0.04 1.64 1.76 2eybA6 LEU 18 HG -0.02 -0.04 0.07 -0.04 1.64 1.60 2eybA6 LEU 18 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.86 2eybA6 LEU 18 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.68 2eybA6 PRO 19 HA -0.04 0.06 0.55 -0.51 4.44 4.50 2eybA6 PRO 19 HB2 -0.06 0.03 -0.04 -0.04 2.28 2.17 2eybA6 PRO 19 HB3 -0.04 -0.04 0.11 -0.04 2.02 2.01 2eybA6 PRO 19 HG2 -0.06 0.02 0.04 -0.04 2.03 1.99 2eybA6 PRO 19 HG3 -0.04 -0.03 0.04 -0.04 2.03 1.96 2eybA6 PRO 19 HD2 -0.08 0.46 -0.05 -0.04 3.68 3.98 2eybA6 PRO 19 HD3 -0.05 0.26 0.20 -0.04 3.65 4.02 2eybA6 GLY 20 H -0.04 0.07 0.05 -0.55 8.43 7.97 2eybA6 GLY 20 HA2 -0.04 0.15 0.48 -0.51 4.01 4.10 2eybA6 GLY 20 HA3 -0.04 -0.05 0.38 -0.51 4.01 3.80 2eybA6 THR 21 H -0.07 0.69 -0.04 -0.55 8.28 8.31 2eybA6 THR 21 HA -0.06 0.12 0.88 -0.75 4.39 4.57 2eybA6 THR 21 HB -0.12 0.13 -0.05 -0.04 4.32 4.24 2eybA6 THR 21 HG23 -0.12 -0.03 -0.02 -0.04 1.22 1.00 2eybA6 PRO 22 HA -0.03 0.11 0.45 -0.51 4.44 4.46 2eybA6 PRO 22 HB2 0.00 -0.20 -0.00 -0.04 2.28 2.04 2eybA6 PRO 22 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 2eybA6 PRO 22 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 2eybA6 PRO 22 HG3 -0.02 0.09 0.04 -0.04 2.03 2.11 2eybA6 PRO 22 HD2 -0.04 0.06 0.19 -0.04 3.68 3.84 2eybA6 PRO 22 HD3 -0.04 0.27 0.15 -0.04 3.65 3.99 2eybA6 GLU 23 H 0.01 0.18 0.18 -0.55 8.60 8.42 2eybA6 GLU 23 HA -0.05 0.19 0.34 -0.75 4.29 4.02 2eybA6 GLU 23 HB2 0.10 -0.07 0.14 -0.04 2.09 2.21 2eybA6 GLU 23 HB3 0.28 0.05 0.00 -0.04 1.99 2.28 2eybA6 GLU 23 HG2 0.09 0.04 0.04 -0.04 2.34 2.47 2eybA6 GLU 23 HG3 0.01 0.10 0.05 -0.04 2.34 2.47 2eybA6 ALA 24 H 0.07 0.10 -0.04 -0.55 8.40 7.99 2eybA6 ALA 24 HA 0.10 0.10 0.35 -0.75 4.34 4.13 2eybA6 ALA 24 HB3 0.05 0.03 0.05 -0.04 1.41 1.49 2eybA6 LEU 25 H 0.04 0.04 -0.59 -0.55 8.37 7.31 2eybA6 LEU 25 HA 0.06 0.08 0.47 -0.75 4.35 4.20 2eybA6 LEU 25 HB2 0.00 -0.10 0.06 -0.04 1.64 1.56 2eybA6 LEU 25 HB3 -0.03 0.15 0.02 -0.04 1.64 1.73 2eybA6 LEU 25 HG 0.01 -0.03 0.02 -0.04 1.64 1.60 2eybA6 LEU 25 HD13 -0.04 0.01 0.02 -0.04 0.93 0.88 2eybA6 LEU 25 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.76 2eybA6 CYS 26 H 0.03 0.56 -0.09 -0.55 8.50 8.45 2eybA6 CYS 26 HA 0.09 0.02 0.28 -0.75 4.58 4.22 2eybA6 CYS 26 HB2 -0.20 0.05 0.07 -0.04 2.97 2.85 2eybA6 CYS 26 HB3 -0.08 -0.03 0.02 -0.04 2.97 2.84 2eybA6 ALA 27 H 0.31 0.62 -0.25 -0.55 8.40 8.54 2eybA6 ALA 27 HA 0.24 -0.02 0.35 -0.75 4.34 4.15 2eybA6 ALA 27 HB3 0.13 0.03 -0.03 -0.04 1.41 1.49 2eybA6 THR 28 H 0.13 0.44 -0.07 -0.55 8.28 8.23 2eybA6 THR 28 HA 0.07 0.09 0.40 -0.75 4.39 4.19 2eybA6 THR 28 HB 0.09 0.07 0.14 -0.04 4.32 4.58 2eybA6 THR 28 HG23 0.05 -0.02 0.01 -0.04 1.22 1.22 2eybA6 TYR 29 H 0.22 0.53 -0.29 -0.55 8.29 8.21 2eybA6 TYR 29 HA 0.03 0.00 0.38 -0.75 4.56 4.22 2eybA6 TYR 29 HB2 0.03 0.07 0.04 -0.04 3.06 3.16 2eybA6 TYR 29 HB3 0.05 0.07 0.07 -0.04 2.98 3.13 2eybA6 TYR 29 HD2 0.02 0.01 -0.08 -0.04 7.15 7.07 2eybA6 TYR 29 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.77 2eybA6 THR 30 H 0.18 0.44 -0.29 -0.55 8.28 8.06 2eybA6 THR 30 HA 0.00 0.09 0.68 -0.75 4.39 4.41 2eybA6 THR 30 HB 0.08 -0.19 0.15 -0.04 4.32 4.32 2eybA6 THR 30 HG23 0.20 0.02 -0.02 -0.04 1.22 1.37 2eybA6 GLY 31 H 0.05 0.25 -0.34 -0.55 8.43 7.85 2eybA6 GLY 31 HA2 0.03 0.05 0.33 -0.51 4.01 3.91 2eybA6 GLY 31 HA3 0.01 0.04 0.68 -0.51 4.01 4.23 2eybA6 CYS 32 H 0.06 0.44 0.04 -0.55 8.50 8.49 2eybA6 CYS 32 HA 0.06 0.14 0.77 -0.75 4.58 4.80 2eybA6 CYS 32 HB2 -0.00 -0.07 -0.08 -0.04 2.97 2.78 2eybA6 CYS 32 HB3 -0.04 -0.01 -0.02 -0.04 2.97 2.86 2eybA6 ILE 33 H 0.04 0.62 0.25 -0.55 8.25 8.61 2eybA6 ILE 33 HA -0.01 0.13 0.90 -0.75 4.18 4.45 2eybA6 ILE 33 HB -0.04 -0.01 -0.06 -0.04 1.89 1.74 2eybA6 ILE 33 HG12 0.05 0.15 0.17 -0.04 1.49 1.81 2eybA6 ILE 33 HG13 -0.06 -0.08 0.10 -0.04 1.21 1.13 2eybA6 ILE 33 HG23 -0.00 0.01 -0.18 -0.04 0.93 0.71 2eybA6 ILE 33 HD13 -0.28 -0.02 -0.03 -0.04 0.88 0.51 2eybA6 ILE 34 H -0.02 0.17 0.08 -0.55 8.25 7.92 2eybA6 ILE 34 HA -0.06 0.19 1.04 -0.75 4.18 4.59 2eybA6 ILE 34 HB -0.00 -0.06 0.10 -0.04 1.89 1.88 2eybA6 ILE 34 HG12 -0.18 0.03 -0.16 -0.04 1.49 1.14 2eybA6 ILE 34 HG13 -0.09 -0.08 -0.25 -0.04 1.21 0.74 2eybA6 ILE 34 HG23 -0.01 0.02 -0.24 -0.04 0.93 0.66 2eybA6 ILE 34 HD13 0.07 -0.01 -0.14 -0.04 0.88 0.76 2eybA6 ILE 35 H -0.04 0.60 0.26 -0.55 8.25 8.52 2eybA6 ILE 35 HA -0.03 0.10 0.82 -0.75 4.18 4.33 2eybA6 ILE 35 HB -0.03 -0.16 0.07 -0.04 1.89 1.72 2eybA6 ILE 35 HG12 -0.03 0.05 0.01 -0.04 1.49 1.48 2eybA6 ILE 35 HG13 -0.02 0.34 -0.03 -0.04 1.21 1.45 2eybA6 ILE 35 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.71 2eybA6 ILE 35 HD13 -0.03 -0.07 -0.15 -0.04 0.88 0.58 2eybA6 PRO 36 HA -0.00 0.10 0.42 -0.51 4.44 4.45 2eybA6 PRO 36 HB2 -0.01 -0.02 -0.04 -0.04 2.28 2.17 2eybA6 PRO 36 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 2eybA6 PRO 36 HG2 -0.01 -0.00 0.07 -0.04 2.03 2.05 2eybA6 PRO 36 HG3 -0.01 0.05 0.07 -0.04 2.03 2.11 2eybA6 PRO 36 HD2 -0.02 0.04 0.21 -0.04 3.68 3.86 2eybA6 PRO 36 HD3 -0.02 0.21 0.29 -0.04 3.65 4.10 2eybA6 GLY 37 H -0.02 0.01 -0.34 -0.55 8.43 7.53 2eybA6 GLY 37 HA2 -0.01 0.01 0.54 -0.51 4.01 4.05 2eybA6 GLY 37 HA3 -0.01 -0.00 0.23 -0.51 4.01 3.72 2eybA6 ALA 38 H -0.01 0.07 0.15 -0.55 8.40 8.07 2eybA6 ALA 38 HA -0.00 0.26 0.38 -0.75 4.34 4.22 2eybA6 ALA 38 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 2eybA6 THR 39 H -0.01 -0.00 -0.46 -0.55 8.28 7.26 2eybA6 THR 39 HA -0.00 0.19 0.89 -0.75 4.39 4.71 2eybA6 THR 39 HB -0.01 -0.04 0.07 -0.04 4.32 4.31 2eybA6 THR 39 HG23 -0.00 0.00 -0.16 -0.04 1.22 1.02 2eybA6 CYS 40 H 0.00 0.21 -0.01 -0.55 8.50 8.15 2eybA6 CYS 40 HA -0.00 0.19 0.73 -0.75 4.58 4.74 2eybA6 CYS 40 HB2 0.00 0.08 -0.20 -0.04 2.97 2.81 2eybA6 CYS 40 HB3 0.01 -0.04 -0.02 -0.04 2.97 2.88 2eybA6 PRO 41 HA 0.02 0.04 0.42 -0.51 4.44 4.40 2eybA6 PRO 41 HB2 0.06 -0.13 0.07 -0.04 2.28 2.24 2eybA6 PRO 41 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 2eybA6 PRO 41 HG2 -0.03 0.05 0.06 -0.04 2.03 2.08 2eybA6 PRO 41 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 2eybA6 PRO 41 HD2 0.00 0.10 0.12 -0.04 3.68 3.86 2eybA6 PRO 41 HD3 -0.01 0.31 0.21 -0.04 3.65 4.12 2eybA6 GLY 42 H 0.02 0.16 0.20 -0.55 8.43 8.26 2eybA6 GLY 42 HA2 0.02 0.16 0.30 -0.51 4.01 3.98 2eybA6 GLY 42 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 2eybA6 ASP 43 H 0.04 -0.02 -0.36 -0.55 8.40 7.51 2eybA6 ASP 43 HA 0.01 0.11 0.44 -0.75 4.63 4.43 2eybA6 ASP 43 HB2 0.03 -0.02 0.06 -0.04 2.71 2.73 2eybA6 ASP 43 HB3 0.07 -0.06 0.02 -0.04 2.70 2.69 2eybA6 TYR 44 H 0.13 0.18 -0.23 -0.55 8.29 7.81 2eybA6 TYR 44 HA -0.01 0.21 0.55 -0.75 4.56 4.56 2eybA6 TYR 44 HB2 -0.01 -0.10 -0.01 -0.04 3.06 2.90 2eybA6 TYR 44 HB3 -0.02 0.02 -0.07 -0.04 2.98 2.87 2eybA6 TYR 44 HD2 -0.02 -0.09 -0.17 -0.04 7.15 6.83 2eybA6 TYR 44 HE2 -0.02 0.06 -0.08 -0.04 6.85 6.77 2eybA6 ALA 45 H 0.06 0.19 -0.45 -0.55 8.40 7.66 2eybA6 ALA 45 HA 0.04 0.01 0.61 -0.75 4.34 4.25 2eybA6 ALA 45 HB3 0.02 -0.00 -0.05 -0.04 1.41 1.33 2eybA6 ASN 46 H -0.02 0.30 0.09 -0.55 8.53 8.36 2eybA6 ASN 46 HA -0.03 0.22 0.68 -0.75 4.76 4.87 2eybA6 ASN 46 HB2 -0.10 0.44 -0.35 -0.04 2.88 2.83 2eybA6 ASN 46 HB3 -0.06 -0.35 -0.22 -0.04 2.79 2.12 2eybA6 ASN 46 HD21 -0.18 0.19 -0.31 -0.04 7.03 6.70 2eybA6 ASN 46 HD22 -0.12 0.15 -0.05 -0.04 7.74 7.69