============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 1 1.000 -8.677 10.732 -14.745 -99.200 -91.000 HIS 5 0.900 -7.649 6.987 -6.321 -99.200 -91.000 HIS 10 0.900 2.630 1.899 -4.772 -99.200 -91.000 TYR 16 0.840 4.587 9.906 4.589 -99.200 -91.000 PHE 24 1.000 3.548 15.062 0.685 -99.200 -91.000 PHE 25 1.000 2.811 23.192 -0.725 -99.200 -91.000 TYR 26 0.840 -0.319 13.320 -4.605 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aiyD1 PHE 1 HA 0.03 0.04 0.18 -0.75 4.62 4.12 2aiyD1 PHE 1 HB2 0.02 0.04 0.05 -0.04 3.15 3.21 2aiyD1 PHE 1 HB3 0.02 -0.03 0.03 -0.04 3.06 3.04 2aiyD1 PHE 1 HD2 0.02 -0.01 -0.05 -0.04 7.28 7.20 2aiyD1 PHE 1 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 2aiyD1 PHE 1 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 2aiyD1 VAL 2 H 0.09 0.26 0.12 -0.55 8.24 8.16 2aiyD1 VAL 2 HA -0.20 0.18 0.57 -0.75 4.13 3.94 2aiyD1 VAL 2 HB -0.01 0.03 0.08 -0.04 2.12 2.18 2aiyD1 VAL 2 HG13 0.07 0.03 0.04 -0.04 0.97 1.06 2aiyD1 VAL 2 HG23 0.03 -0.03 0.06 -0.04 0.95 0.96 2aiyD1 ASN 3 H 0.02 0.25 0.00 -0.55 8.53 8.26 2aiyD1 ASN 3 HA 0.03 0.09 0.51 -0.75 4.76 4.63 2aiyD1 ASN 3 HB2 0.03 0.10 0.09 -0.04 2.88 3.06 2aiyD1 ASN 3 HB3 0.04 -0.00 0.12 -0.04 2.79 2.90 2aiyD1 ASN 3 HD21 0.03 0.03 0.04 -0.04 7.03 7.09 2aiyD1 ASN 3 HD22 0.03 0.05 0.01 -0.04 7.74 7.79 2aiyD1 GLN 4 H -0.04 0.24 -1.06 -0.55 8.47 7.06 2aiyD1 GLN 4 HA 0.04 0.06 0.43 -0.75 4.36 4.14 2aiyD1 GLN 4 HB2 0.03 -0.04 -0.00 -0.04 2.15 2.10 2aiyD1 GLN 4 HB3 -0.14 0.36 0.04 -0.04 2.02 2.23 2aiyD1 GLN 4 HG2 0.04 0.05 -0.06 -0.04 2.40 2.39 2aiyD1 GLN 4 HG3 0.05 -0.07 0.07 -0.04 2.39 2.41 2aiyD1 GLN 4 HE21 0.12 0.23 -0.16 -0.04 6.97 7.11 2aiyD1 GLN 4 HE22 0.19 -0.15 -0.49 -0.04 7.69 7.21 2aiyD1 HIS 5 H 0.02 0.38 -0.38 -0.55 8.41 7.88 2aiyD1 HIS 5 HA -0.02 0.20 0.82 -0.75 4.63 4.88 2aiyD1 HIS 5 HB2 -0.14 0.03 -0.00 -0.04 3.26 3.11 2aiyD1 HIS 5 HB3 -0.09 0.09 0.06 -0.04 3.20 3.21 2aiyD1 HIS 5 HD2 -0.04 0.03 0.02 -0.04 6.97 6.94 2aiyD1 HIS 5 HE1 -0.04 -0.00 0.03 -0.04 7.75 7.70 2aiyD1 LEU 6 H 0.03 -0.05 -0.25 -0.55 8.37 7.55 2aiyD1 LEU 6 HA -0.00 0.27 0.93 -0.75 4.35 4.80 2aiyD1 LEU 6 HB2 0.04 -0.06 0.08 -0.04 1.64 1.66 2aiyD1 LEU 6 HB3 0.05 0.05 0.06 -0.04 1.64 1.75 2aiyD1 LEU 6 HG 0.05 0.22 -0.02 -0.04 1.64 1.85 2aiyD1 LEU 6 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.74 2aiyD1 LEU 6 HD23 0.07 0.04 -0.10 -0.04 0.89 0.85 2aiyD1 CYS 7 H 0.05 0.54 0.28 -0.55 8.50 8.83 2aiyD1 CYS 7 HA 0.18 0.17 0.70 -0.75 4.58 4.88 2aiyD1 CYS 7 HB2 0.06 -0.01 0.10 -0.04 2.97 3.07 2aiyD1 CYS 7 HB3 0.05 0.25 0.23 -0.04 2.97 3.46 2aiyD1 GLY 8 H 0.05 0.20 -0.13 -0.55 8.43 8.00 2aiyD1 GLY 8 HA2 0.15 0.04 0.39 -0.51 4.01 4.08 2aiyD1 GLY 8 HA3 0.14 0.33 0.26 -0.51 4.01 4.23 2aiyD1 SER 9 H -0.04 0.12 -0.86 -0.55 8.46 7.12 2aiyD1 SER 9 HA -0.15 0.09 0.39 -0.75 4.49 4.07 2aiyD1 SER 9 HB2 -0.24 0.01 0.08 -0.04 3.95 3.76 2aiyD1 SER 9 HB3 -0.23 0.03 0.02 -0.04 3.93 3.70 2aiyD1 HIS 10 H 0.08 0.20 -0.86 -0.55 8.41 7.29 2aiyD1 HIS 10 HA 0.01 0.20 0.92 -0.75 4.63 5.00 2aiyD1 HIS 10 HB2 0.01 0.24 0.15 -0.04 3.26 3.63 2aiyD1 HIS 10 HB3 0.01 -0.04 -0.01 -0.04 3.20 3.12 2aiyD1 HIS 10 HD2 -0.00 0.11 0.07 -0.04 6.97 7.10 2aiyD1 HIS 10 HE1 -0.00 -0.02 -0.00 -0.04 7.75 7.69 2aiyD1 LEU 11 H 0.14 0.24 0.08 -0.55 8.37 8.28 2aiyD1 LEU 11 HA 0.08 0.07 0.42 -0.75 4.35 4.17 2aiyD1 LEU 11 HB2 0.21 0.06 -0.03 -0.04 1.64 1.84 2aiyD1 LEU 11 HB3 0.08 0.01 0.10 -0.04 1.64 1.80 2aiyD1 LEU 11 HG 0.15 -0.01 0.23 -0.04 1.64 1.97 2aiyD1 LEU 11 HD13 0.11 -0.00 0.01 -0.04 0.93 1.00 2aiyD1 LEU 11 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.87 2aiyD1 VAL 12 H 0.08 0.22 -0.41 -0.55 8.24 7.58 2aiyD1 VAL 12 HA 0.12 0.06 0.35 -0.75 4.13 3.91 2aiyD1 VAL 12 HB -0.03 0.02 -0.10 -0.04 2.12 1.97 2aiyD1 VAL 12 HG13 -0.39 0.01 -0.01 -0.04 0.97 0.54 2aiyD1 VAL 12 HG23 -0.06 -0.07 -0.17 -0.04 0.95 0.61 2aiyD1 GLU 13 H 0.08 0.23 -0.27 -0.55 8.60 8.09 2aiyD1 GLU 13 HA 0.65 0.09 0.38 -0.75 4.29 4.65 2aiyD1 GLU 13 HB2 0.14 0.01 0.06 -0.04 2.09 2.27 2aiyD1 GLU 13 HB3 0.07 0.08 0.06 -0.04 1.99 2.15 2aiyD1 GLU 13 HG2 -0.04 0.00 -0.16 -0.04 2.34 2.10 2aiyD1 GLU 13 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 2aiyD1 ALA 14 H 0.03 0.24 -0.38 -0.55 8.40 7.75 2aiyD1 ALA 14 HA -0.08 0.07 0.43 -0.75 4.34 4.00 2aiyD1 ALA 14 HB3 -0.02 0.04 0.07 -0.04 1.41 1.47 2aiyD1 LEU 15 H -0.08 0.52 -0.17 -0.55 8.37 8.08 2aiyD1 LEU 15 HA -0.24 0.01 0.42 -0.75 4.35 3.79 2aiyD1 LEU 15 HB2 -0.45 0.14 0.21 -0.04 1.64 1.49 2aiyD1 LEU 15 HB3 -1.54 -0.02 -0.06 -0.04 1.64 -0.03 2aiyD1 LEU 15 HG -0.06 0.04 0.05 -0.04 1.64 1.63 2aiyD1 LEU 15 HD13 0.30 -0.02 -0.08 -0.04 0.93 1.10 2aiyD1 LEU 15 HD23 -0.08 -0.01 0.02 -0.04 0.89 0.79 2aiyD1 TYR 16 H -0.06 0.46 -0.12 -0.55 8.29 8.02 2aiyD1 TYR 16 HA -0.18 0.14 0.48 -0.75 4.56 4.24 2aiyD1 TYR 16 HB2 0.14 0.11 0.09 -0.04 3.06 3.37 2aiyD1 TYR 16 HB3 0.37 -0.07 0.03 -0.04 2.98 3.27 2aiyD1 TYR 16 HD2 -0.00 0.17 0.07 -0.04 7.15 7.35 2aiyD1 TYR 16 HE2 0.00 -0.11 -0.01 -0.04 6.85 6.70 2aiyD1 LEU 17 H -0.24 0.14 -1.02 -0.55 8.37 6.70 2aiyD1 LEU 17 HA -0.32 0.13 0.71 -0.75 4.35 4.11 2aiyD1 LEU 17 HB2 -0.29 0.40 0.21 -0.04 1.64 1.92 2aiyD1 LEU 17 HB3 -0.15 0.05 0.18 -0.04 1.64 1.67 2aiyD1 LEU 17 HG -0.20 -0.02 0.06 -0.04 1.64 1.44 2aiyD1 LEU 17 HD13 -0.11 -0.02 -0.05 -0.04 0.93 0.71 2aiyD1 LEU 17 HD23 -0.09 -0.02 -0.08 -0.04 0.89 0.65 2aiyD1 VAL 18 H -0.14 0.53 0.09 -0.55 8.24 8.17 2aiyD1 VAL 18 HA -0.07 0.03 0.44 -0.75 4.13 3.78 2aiyD1 VAL 18 HB -0.09 0.10 0.17 -0.04 2.12 2.26 2aiyD1 VAL 18 HG13 -0.04 -0.02 -0.03 -0.04 0.97 0.84 2aiyD1 VAL 18 HG23 -0.07 0.06 0.08 -0.04 0.95 0.99 2aiyD1 CYS 19 H -0.09 0.34 -0.21 -0.55 8.50 7.99 2aiyD1 CYS 19 HA -0.02 0.04 0.49 -0.75 4.58 4.34 2aiyD1 CYS 19 HB2 0.03 0.13 -0.06 -0.04 2.97 3.02 2aiyD1 CYS 19 HB3 0.04 -0.16 -0.08 -0.04 2.97 2.73 2aiyD1 GLY 20 H -0.06 0.08 -0.83 -0.55 8.43 7.07 2aiyD1 GLY 20 HA2 -0.06 0.09 0.37 -0.51 4.01 3.89 2aiyD1 GLY 20 HA3 -0.02 -0.05 0.46 -0.51 4.01 3.89 2aiyD1 GLU 21 H 0.01 0.21 0.31 -0.55 8.60 8.58 2aiyD1 GLU 21 HA 0.05 0.18 0.76 -0.75 4.29 4.53 2aiyD1 GLU 21 HB2 0.02 -0.00 0.10 -0.04 2.09 2.16 2aiyD1 GLU 21 HB3 0.02 -0.03 0.15 -0.04 1.99 2.09 2aiyD1 GLU 21 HG2 0.02 0.04 -0.02 -0.04 2.34 2.34 2aiyD1 GLU 21 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 2aiyD1 ARG 22 H 0.03 0.38 -0.36 -0.55 8.46 7.96 2aiyD1 ARG 22 HA 0.03 0.03 0.64 -0.75 4.34 4.28 2aiyD1 ARG 22 HB2 0.02 0.04 0.12 -0.04 1.90 2.04 2aiyD1 ARG 22 HB3 0.02 -0.02 0.08 -0.04 1.80 1.84 2aiyD1 ARG 22 HG2 0.01 -0.06 0.04 -0.04 1.67 1.62 2aiyD1 ARG 22 HG3 0.01 -0.05 0.06 -0.04 1.67 1.65 2aiyD1 ARG 22 HD2 0.01 -0.07 0.05 -0.04 3.22 3.17 2aiyD1 ARG 22 HD3 0.00 0.14 0.13 -0.04 3.22 3.45 2aiyD1 GLY 23 H 0.01 0.03 0.10 -0.55 8.43 8.03 2aiyD1 GLY 23 HA2 0.15 0.20 0.58 -0.51 4.01 4.43 2aiyD1 GLY 23 HA3 -0.05 -0.02 0.34 -0.51 4.01 3.77 2aiyD1 PHE 24 H -0.29 0.26 0.17 -0.55 8.34 7.92 2aiyD1 PHE 24 HA -0.42 0.07 0.42 -0.75 4.62 3.94 2aiyD1 PHE 24 HB2 -0.04 -0.03 0.07 -0.04 3.15 3.12 2aiyD1 PHE 24 HB3 -0.05 0.22 -0.18 -0.04 3.06 3.00 2aiyD1 PHE 24 HD2 0.07 0.08 -0.37 -0.04 7.28 7.03 2aiyD1 PHE 24 HE2 0.10 0.01 -0.10 -0.04 7.38 7.35 2aiyD1 PHE 24 HZ -0.07 0.01 -0.05 -0.04 7.32 7.17 2aiyD1 PHE 25 H 0.06 0.20 0.14 -0.55 8.34 8.18 2aiyD1 PHE 25 HA -0.05 0.17 0.90 -0.75 4.62 4.88 2aiyD1 PHE 25 HB2 0.06 0.00 0.07 -0.04 3.15 3.25 2aiyD1 PHE 25 HB3 0.02 0.02 0.00 -0.04 3.06 3.07 2aiyD1 PHE 25 HD2 0.02 0.03 -0.02 -0.04 7.28 7.26 2aiyD1 PHE 25 HE2 0.01 0.02 -0.05 -0.04 7.38 7.32 2aiyD1 PHE 25 HZ 0.02 0.01 -0.05 -0.04 7.32 7.25 2aiyD1 TYR 26 H 0.19 0.23 0.11 -0.55 8.29 8.28 2aiyD1 TYR 26 HA 0.17 0.16 0.90 -0.75 4.56 5.03 2aiyD1 TYR 26 HB2 0.20 0.03 -0.22 -0.04 3.06 3.02 2aiyD1 TYR 26 HB3 0.02 0.01 0.07 -0.04 2.98 3.04 2aiyD1 TYR 26 HD2 0.19 0.01 -0.22 -0.04 7.15 7.08 2aiyD1 TYR 26 HE2 0.06 -0.02 -0.08 -0.04 6.85 6.76 2aiyD1 THR 27 H -0.20 0.21 0.04 -0.55 8.28 7.79 2aiyD1 THR 27 HA 0.09 0.26 0.96 -0.75 4.39 4.94 2aiyD1 THR 27 HB 0.01 -0.03 0.06 -0.04 4.32 4.31 2aiyD1 THR 27 HG23 0.03 0.00 -0.13 -0.04 1.22 1.08 2aiyD1 PRO 28 HA 0.02 0.13 0.47 -0.51 4.44 4.55 2aiyD1 PRO 28 HB2 0.15 0.02 0.20 -0.04 2.28 2.61 2aiyD1 PRO 28 HB3 0.34 0.04 0.08 -0.04 2.02 2.44 2aiyD1 PRO 28 HG2 0.14 0.01 0.01 -0.04 2.03 2.15 2aiyD1 PRO 28 HG3 0.21 0.04 0.03 -0.04 2.03 2.28 2aiyD1 PRO 28 HD2 0.14 0.10 0.12 -0.04 3.68 4.00 2aiyD1 PRO 28 HD3 0.39 0.16 -0.09 -0.04 3.65 4.07 2aiyD1 LYS 29 H 0.02 0.54 -0.45 -0.55 8.42 7.98 2aiyD1 LYS 29 HA 0.10 0.16 0.85 -0.75 4.32 4.68 2aiyD1 LYS 29 HB2 0.04 -0.07 0.02 -0.04 1.87 1.83 2aiyD1 LYS 29 HB3 0.05 0.01 -0.09 -0.04 1.79 1.72 2aiyD1 LYS 29 HG2 0.01 0.04 -0.07 -0.04 1.46 1.40 2aiyD1 LYS 29 HG3 0.02 0.04 -0.14 -0.04 1.46 1.34 2aiyD1 LYS 29 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 2aiyD1 LYS 29 HD3 0.00 0.02 -0.03 -0.04 1.68 1.62 2aiyD1 LYS 29 HE2 0.01 0.01 -0.06 -0.04 2.99 2.90 2aiyD1 LYS 29 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 2aiyD1 THR 30 H 0.08 0.12 0.05 -0.55 8.28 7.98 2aiyD1 THR 30 HA 0.07 0.19 0.43 -0.75 4.39 4.33 2aiyD1 THR 30 HB 0.01 0.00 0.10 -0.04 4.32 4.39 2aiyD1 THR 30 HG23 0.02 0.01 0.04 -0.04 1.22 1.25