============================================================================= 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 7.591 2.006 84.961 -99.200 -91.000 HIS 5 0.900 10.101 -1.071 75.246 -99.200 -91.000 HIS 10 0.900 0.452 3.010 72.979 -99.200 -91.000 TYR 16 0.840 4.575 9.109 60.855 -99.200 -91.000 PHE 24 1.000 9.207 11.926 65.530 -99.200 -91.000 PHE 25 1.000 17.005 15.242 65.728 -99.200 -91.000 TYR 26 0.840 11.377 8.532 72.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdaH1 PHE 1 HA 0.02 -0.05 0.26 -0.75 4.62 4.10 1xdaH1 PHE 1 HB2 0.02 0.09 0.08 -0.04 3.15 3.30 1xdaH1 PHE 1 HB3 0.04 0.00 0.13 -0.04 3.06 3.19 1xdaH1 PHE 1 HD2 0.03 0.01 0.01 -0.04 7.28 7.29 1xdaH1 PHE 1 HE2 0.02 0.05 0.00 -0.04 7.38 7.42 1xdaH1 PHE 1 HZ 0.02 0.07 -0.02 -0.04 7.32 7.35 1xdaH1 VAL 2 H 0.22 0.18 0.12 -0.55 8.24 8.20 1xdaH1 VAL 2 HA 0.10 0.10 0.50 -0.75 4.13 4.08 1xdaH1 VAL 2 HB 0.11 -0.03 0.12 -0.04 2.12 2.29 1xdaH1 VAL 2 HG13 0.08 0.01 -0.06 -0.04 0.97 0.96 1xdaH1 VAL 2 HG23 0.07 0.03 0.08 -0.04 0.95 1.09 1xdaH1 ASN 3 H 0.11 0.12 -0.13 -0.55 8.53 8.08 1xdaH1 ASN 3 HA -0.06 0.07 0.39 -0.75 4.76 4.39 1xdaH1 ASN 3 HB2 0.12 -0.01 0.09 -0.04 2.88 3.05 1xdaH1 ASN 3 HB3 -0.35 0.06 -0.06 -0.04 2.79 2.40 1xdaH1 ASN 3 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 1xdaH1 ASN 3 HD22 0.09 0.01 0.01 -0.04 7.74 7.81 1xdaH1 GLN 4 H -1.03 0.17 -0.34 -0.55 8.47 6.73 1xdaH1 GLN 4 HA -0.32 0.03 0.49 -0.75 4.36 3.81 1xdaH1 GLN 4 HB2 -0.71 -0.05 0.10 -0.04 2.15 1.44 1xdaH1 GLN 4 HB3 -0.20 0.26 0.12 -0.04 2.02 2.16 1xdaH1 GLN 4 HG2 -0.00 -0.01 -0.16 -0.04 2.40 2.18 1xdaH1 GLN 4 HG3 -0.06 -0.03 0.04 -0.04 2.39 2.30 1xdaH1 GLN 4 HE21 0.08 0.01 -0.02 -0.04 6.97 7.00 1xdaH1 GLN 4 HE22 0.07 -0.02 -0.04 -0.04 7.69 7.65 1xdaH1 HIS 5 H 0.01 0.43 -0.10 -0.55 8.41 8.21 1xdaH1 HIS 5 HA -0.01 0.02 0.46 -0.75 4.63 4.35 1xdaH1 HIS 5 HB2 0.00 0.04 0.11 -0.04 3.26 3.38 1xdaH1 HIS 5 HB3 -0.01 0.12 0.23 -0.04 3.20 3.49 1xdaH1 HIS 5 HD2 0.00 -0.01 -0.03 -0.04 6.97 6.88 1xdaH1 HIS 5 HE1 0.01 0.00 -0.00 -0.04 7.75 7.72 1xdaH1 LEU 6 H -0.02 0.48 -0.11 -0.55 8.37 8.17 1xdaH1 LEU 6 HA -0.10 0.03 0.29 -0.75 4.35 3.82 1xdaH1 LEU 6 HB2 -0.02 0.07 0.15 -0.04 1.64 1.81 1xdaH1 LEU 6 HB3 0.05 -0.03 0.06 -0.04 1.64 1.68 1xdaH1 LEU 6 HG 0.03 0.13 -0.02 -0.04 1.64 1.74 1xdaH1 LEU 6 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.88 1xdaH1 LEU 6 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1xdaH1 CYS 7 H -0.07 0.58 -0.11 -0.55 8.50 8.36 1xdaH1 CYS 7 HA 0.01 -0.02 0.31 -0.75 4.58 4.13 1xdaH1 CYS 7 HB2 -0.08 0.04 0.16 -0.04 2.97 3.05 1xdaH1 CYS 7 HB3 -0.07 0.13 0.22 -0.04 2.97 3.21 1xdaH1 GLY 8 H -0.03 0.57 -0.15 -0.55 8.43 8.27 1xdaH1 GLY 8 HA2 0.02 -0.04 0.31 -0.51 4.01 3.79 1xdaH1 GLY 8 HA3 0.01 0.08 0.32 -0.51 4.01 3.91 1xdaH1 SER 9 H -0.13 0.45 -0.30 -0.55 8.46 7.92 1xdaH1 SER 9 HA -0.20 -0.01 0.40 -0.75 4.49 3.92 1xdaH1 SER 9 HB2 -0.25 0.03 0.14 -0.04 3.95 3.82 1xdaH1 SER 9 HB3 -0.19 0.23 0.20 -0.04 3.93 4.13 1xdaH1 HIS 10 H 0.06 0.44 -0.07 -0.55 8.41 8.30 1xdaH1 HIS 10 HA -0.07 0.02 0.56 -0.75 4.63 4.38 1xdaH1 HIS 10 HB2 -0.06 0.14 0.18 -0.04 3.26 3.48 1xdaH1 HIS 10 HB3 -0.05 -0.05 0.07 -0.04 3.20 3.13 1xdaH1 HIS 10 HD2 -0.04 -0.02 0.03 -0.04 6.97 6.90 1xdaH1 HIS 10 HE1 -0.04 -0.03 -0.01 -0.04 7.75 7.62 1xdaH1 LEU 11 H -0.00 0.51 -0.08 -0.55 8.37 8.26 1xdaH1 LEU 11 HA -0.01 0.01 0.32 -0.75 4.35 3.91 1xdaH1 LEU 11 HB2 -0.03 0.13 0.11 -0.04 1.64 1.81 1xdaH1 LEU 11 HB3 0.02 -0.05 -0.12 -0.04 1.64 1.45 1xdaH1 LEU 11 HG 0.03 0.08 -0.05 -0.04 1.64 1.66 1xdaH1 LEU 11 HD13 0.11 -0.01 -0.04 -0.04 0.93 0.95 1xdaH1 LEU 11 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1xdaH1 VAL 12 H -0.19 0.58 -0.10 -0.55 8.24 7.98 1xdaH1 VAL 12 HA -0.19 0.03 0.54 -0.75 4.13 3.76 1xdaH1 VAL 12 HB -0.03 -0.04 0.05 -0.04 2.12 2.07 1xdaH1 VAL 12 HG13 -0.67 0.04 0.03 -0.04 0.97 0.32 1xdaH1 VAL 12 HG23 -0.17 0.04 0.05 -0.04 0.95 0.83 1xdaH1 GLU 13 H -0.10 0.42 -0.20 -0.55 8.60 8.18 1xdaH1 GLU 13 HA -0.00 0.02 0.45 -0.75 4.29 4.00 1xdaH1 GLU 13 HB2 -0.11 0.16 0.20 -0.04 2.09 2.30 1xdaH1 GLU 13 HB3 -0.03 0.05 0.10 -0.04 1.99 2.06 1xdaH1 GLU 13 HG2 -0.09 -0.00 0.04 -0.04 2.34 2.24 1xdaH1 GLU 13 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.28 1xdaH1 ALA 14 H -0.04 0.52 -0.12 -0.55 8.40 8.22 1xdaH1 ALA 14 HA -0.01 -0.00 0.44 -0.75 4.34 4.01 1xdaH1 ALA 14 HB3 -0.03 0.03 0.09 -0.04 1.41 1.45 1xdaH1 LEU 15 H -0.17 0.62 -0.02 -0.55 8.37 8.26 1xdaH1 LEU 15 HA -0.23 0.00 0.58 -0.75 4.35 3.94 1xdaH1 LEU 15 HB2 -0.71 0.08 0.14 -0.04 1.64 1.11 1xdaH1 LEU 15 HB3 -1.27 -0.03 -0.07 -0.04 1.64 0.23 1xdaH1 LEU 15 HG -0.16 0.09 0.06 -0.04 1.64 1.59 1xdaH1 LEU 15 HD13 -0.10 -0.02 -0.06 -0.04 0.93 0.72 1xdaH1 LEU 15 HD23 -0.13 -0.01 0.01 -0.04 0.89 0.71 1xdaH1 TYR 16 H -0.08 0.67 -0.18 -0.55 8.29 8.16 1xdaH1 TYR 16 HA 0.17 -0.01 0.35 -0.75 4.56 4.32 1xdaH1 TYR 16 HB2 0.12 0.03 0.12 -0.04 3.06 3.29 1xdaH1 TYR 16 HB3 -0.01 0.14 0.19 -0.04 2.98 3.26 1xdaH1 TYR 16 HD2 0.12 0.01 -0.03 -0.04 7.15 7.20 1xdaH1 TYR 16 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1xdaH1 LEU 17 H 0.04 0.46 -0.20 -0.55 8.37 8.13 1xdaH1 LEU 17 HA -0.15 -0.00 0.40 -0.75 4.35 3.85 1xdaH1 LEU 17 HB2 0.04 -0.03 0.13 -0.04 1.64 1.73 1xdaH1 LEU 17 HB3 -0.01 0.12 0.23 -0.04 1.64 1.93 1xdaH1 LEU 17 HG -0.03 0.03 -0.22 -0.04 1.64 1.37 1xdaH1 LEU 17 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.89 1xdaH1 LEU 17 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 1xdaH1 VAL 18 H -0.08 0.61 0.00 -0.55 8.24 8.22 1xdaH1 VAL 18 HA -0.05 0.03 0.29 -0.75 4.13 3.65 1xdaH1 VAL 18 HB -0.06 0.00 0.13 -0.04 2.12 2.16 1xdaH1 VAL 18 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.79 1xdaH1 VAL 18 HG23 -0.03 -0.03 0.04 -0.04 0.95 0.89 1xdaH1 CYS 19 H -0.10 0.68 -0.07 -0.55 8.50 8.46 1xdaH1 CYS 19 HA -0.01 0.03 0.36 -0.75 4.58 4.21 1xdaH1 CYS 19 HB2 0.12 0.05 -0.03 -0.04 2.97 3.06 1xdaH1 CYS 19 HB3 0.11 0.06 0.02 -0.04 2.97 3.11 1xdaH1 GLY 20 H -0.13 0.33 -0.34 -0.55 8.43 7.75 1xdaH1 GLY 20 HA2 -0.18 0.09 0.29 -0.51 4.01 3.70 1xdaH1 GLY 20 HA3 -0.08 -0.01 0.38 -0.51 4.01 3.80 1xdaH1 GLU 21 H -0.04 0.11 0.20 -0.55 8.60 8.33 1xdaH1 GLU 21 HA -0.02 0.07 0.34 -0.75 4.29 3.93 1xdaH1 GLU 21 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 1xdaH1 GLU 21 HB3 -0.01 0.00 0.15 -0.04 1.99 2.10 1xdaH1 GLU 21 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 1xdaH1 GLU 21 HG3 -0.03 -0.03 0.12 -0.04 2.34 2.35 1xdaH1 ARG 22 H 0.01 0.56 -0.38 -0.55 8.46 8.09 1xdaH1 ARG 22 HA 0.02 -0.03 0.45 -0.75 4.34 4.02 1xdaH1 ARG 22 HB2 0.04 0.22 0.17 -0.04 1.90 2.30 1xdaH1 ARG 22 HB3 0.06 -0.04 0.03 -0.04 1.80 1.80 1xdaH1 ARG 22 HG2 0.02 -0.08 0.04 -0.04 1.67 1.62 1xdaH1 ARG 22 HG3 0.01 -0.07 0.05 -0.04 1.67 1.62 1xdaH1 ARG 22 HD2 0.03 -0.02 0.04 -0.04 3.22 3.23 1xdaH1 ARG 22 HD3 0.02 -0.09 0.03 -0.04 3.22 3.13 1xdaH1 GLY 23 H 0.08 0.26 -0.29 -0.55 8.43 7.94 1xdaH1 GLY 23 HA2 0.08 -0.01 0.24 -0.51 4.01 3.81 1xdaH1 GLY 23 HA3 -0.03 0.06 0.37 -0.51 4.01 3.91 1xdaH1 PHE 24 H -0.34 0.26 0.18 -0.55 8.34 7.88 1xdaH1 PHE 24 HA 0.09 0.09 0.49 -0.75 4.62 4.54 1xdaH1 PHE 24 HB2 0.10 0.05 -0.01 -0.04 3.15 3.25 1xdaH1 PHE 24 HB3 0.05 0.17 -0.32 -0.04 3.06 2.91 1xdaH1 PHE 24 HD2 0.08 0.06 -0.50 -0.04 7.28 6.88 1xdaH1 PHE 24 HE2 0.13 -0.02 -0.13 -0.04 7.38 7.32 1xdaH1 PHE 24 HZ 0.05 0.01 -0.05 -0.04 7.32 7.29 1xdaH1 PHE 25 H 0.46 0.20 0.14 -0.55 8.34 8.59 1xdaH1 PHE 25 HA 0.01 0.17 0.86 -0.75 4.62 4.90 1xdaH1 PHE 25 HB2 0.07 -0.01 0.05 -0.04 3.15 3.22 1xdaH1 PHE 25 HB3 0.05 0.03 -0.12 -0.04 3.06 2.98 1xdaH1 PHE 25 HD2 0.02 -0.01 -0.04 -0.04 7.28 7.21 1xdaH1 PHE 25 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1xdaH1 PHE 25 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.24 1xdaH1 TYR 26 H 0.25 0.22 0.07 -0.55 8.29 8.28 1xdaH1 TYR 26 HA 0.23 0.17 0.80 -0.75 4.56 5.01 1xdaH1 TYR 26 HB2 0.37 0.02 -0.02 -0.04 3.06 3.40 1xdaH1 TYR 26 HB3 0.14 -0.01 0.14 -0.04 2.98 3.21 1xdaH1 TYR 26 HD2 0.10 0.02 -0.04 -0.04 7.15 7.18 1xdaH1 TYR 26 HE2 0.05 -0.01 -0.05 -0.04 6.85 6.80 1xdaH1 THR 27 H -0.18 0.26 -0.14 -0.55 8.28 7.67 1xdaH1 THR 27 HA -0.16 0.20 0.93 -0.75 4.39 4.62 1xdaH1 THR 27 HB -0.03 0.03 0.06 -0.04 4.32 4.34 1xdaH1 THR 27 HG23 0.08 0.03 -0.35 -0.04 1.22 0.94 1xdaH1 PRO 28 HA -0.26 0.09 0.49 -0.51 4.44 4.25 1xdaH1 PRO 28 HB2 -0.03 0.02 -0.10 -0.04 2.28 2.14 1xdaH1 PRO 28 HB3 -0.10 0.02 0.05 -0.04 2.02 1.95 1xdaH1 PRO 28 HG2 -0.03 -0.01 0.03 -0.04 2.03 1.98 1xdaH1 PRO 28 HG3 0.04 0.05 0.01 -0.04 2.03 2.09 1xdaH1 PRO 28 HD2 -0.14 0.12 0.19 -0.04 3.68 3.81 1xdaH1 PRO 28 HD3 -0.59 0.18 -0.18 -0.04 3.65 3.02 1xdaH1 LYS 29 H -0.07 0.09 -0.19 -0.55 8.42 7.69 1xdaH1 LYS 29 HA -0.03 0.23 0.42 -0.75 4.32 4.19 1xdaH1 LYS 29 HB2 -0.00 -0.03 -0.09 -0.04 1.87 1.70 1xdaH1 LYS 29 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 1xdaH1 LYS 29 HG2 -0.00 0.46 0.00 -0.04 1.46 1.87 1xdaH1 LYS 29 HG3 0.01 -0.08 -0.32 -0.04 1.46 1.03 1xdaH1 LYS 29 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.61 1xdaH1 LYS 29 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 1xdaH1 LYS 29 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 1xdaH1 LYS 29 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93