============================================================================= 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 -9.507 5.218 6.783 -99.200 -91.000 HIS 5 0.900 -10.924 1.592 -5.936 -99.200 -91.000 HIS 10 0.900 -0.884 -3.423 -8.007 -99.200 -91.000 TYR 16 0.840 -7.736 -9.772 -19.817 -99.200 -91.000 PHE 24 1.000 -10.156 -11.238 -15.574 -99.200 -91.000 PHE 25 1.000 -16.394 -15.037 -12.279 -99.200 -91.000 TYR 26 0.840 -11.631 -9.233 -8.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiyJ1 PHE 1 HA 0.01 -0.05 0.15 -0.75 4.62 3.98 1aiyJ1 PHE 1 HB2 0.00 0.01 0.08 -0.04 3.15 3.20 1aiyJ1 PHE 1 HB3 -0.00 -0.02 0.21 -0.04 3.06 3.20 1aiyJ1 PHE 1 HD2 0.00 -0.01 0.02 -0.04 7.28 7.25 1aiyJ1 PHE 1 HE2 0.00 0.01 0.00 -0.04 7.38 7.35 1aiyJ1 PHE 1 HZ 0.00 0.01 0.00 -0.04 7.32 7.30 1aiyJ1 VAL 2 H -0.02 0.27 0.09 -0.55 8.24 8.03 1aiyJ1 VAL 2 HA 0.06 -0.06 0.52 -0.75 4.13 3.90 1aiyJ1 VAL 2 HB 0.07 0.25 -0.03 -0.04 2.12 2.36 1aiyJ1 VAL 2 HG13 0.05 0.02 -0.07 -0.04 0.97 0.92 1aiyJ1 VAL 2 HG23 0.08 -0.05 -0.05 -0.04 0.95 0.88 1aiyJ1 ASN 3 H 0.06 -0.08 0.20 -0.55 8.53 8.16 1aiyJ1 ASN 3 HA 0.03 0.16 0.52 -0.75 4.76 4.72 1aiyJ1 ASN 3 HB2 -0.02 0.23 -0.07 -0.04 2.88 2.98 1aiyJ1 ASN 3 HB3 -0.01 -0.05 -0.05 -0.04 2.79 2.64 1aiyJ1 ASN 3 HD21 -0.02 0.06 0.03 -0.04 7.03 7.05 1aiyJ1 ASN 3 HD22 -0.02 0.01 -0.00 -0.04 7.74 7.69 1aiyJ1 GLN 4 H 0.04 0.13 0.21 -0.55 8.47 8.30 1aiyJ1 GLN 4 HA 0.04 0.18 0.53 -0.75 4.36 4.35 1aiyJ1 GLN 4 HB2 0.06 0.10 0.09 -0.04 2.15 2.35 1aiyJ1 GLN 4 HB3 0.04 0.05 0.13 -0.04 2.02 2.21 1aiyJ1 GLN 4 HG2 0.09 -0.28 0.18 -0.04 2.40 2.34 1aiyJ1 GLN 4 HG3 0.10 0.08 -0.19 -0.04 2.39 2.34 1aiyJ1 GLN 4 HE21 0.09 -0.02 0.02 -0.04 6.97 7.01 1aiyJ1 GLN 4 HE22 0.07 0.06 0.01 -0.04 7.69 7.79 1aiyJ1 HIS 5 H 0.15 -0.05 -0.04 -0.55 8.41 7.92 1aiyJ1 HIS 5 HA 0.01 0.16 0.46 -0.75 4.63 4.52 1aiyJ1 HIS 5 HB2 0.03 0.03 0.13 -0.04 3.26 3.41 1aiyJ1 HIS 5 HB3 0.03 -0.03 0.07 -0.04 3.20 3.23 1aiyJ1 HIS 5 HD2 0.01 0.01 -0.16 -0.04 6.97 6.78 1aiyJ1 HIS 5 HE1 0.01 0.03 -0.01 -0.04 7.75 7.74 1aiyJ1 LEU 6 H 0.14 0.03 -0.20 -0.55 8.37 7.80 1aiyJ1 LEU 6 HA 0.05 0.10 0.36 -0.75 4.35 4.11 1aiyJ1 LEU 6 HB2 0.10 0.08 -0.06 -0.04 1.64 1.72 1aiyJ1 LEU 6 HB3 0.13 0.06 0.01 -0.04 1.64 1.80 1aiyJ1 LEU 6 HG 0.11 -0.17 -0.07 -0.04 1.64 1.47 1aiyJ1 LEU 6 HD13 0.07 0.04 -0.06 -0.04 0.93 0.94 1aiyJ1 LEU 6 HD23 0.16 -0.00 -0.10 -0.04 0.89 0.90 1aiyJ1 CYS 7 H 0.05 0.17 -0.62 -0.55 8.50 7.55 1aiyJ1 CYS 7 HA 0.09 0.06 0.43 -0.75 4.58 4.40 1aiyJ1 CYS 7 HB2 0.03 0.13 0.15 -0.04 2.97 3.24 1aiyJ1 CYS 7 HB3 0.03 0.02 0.20 -0.04 2.97 3.17 1aiyJ1 GLY 8 H -0.05 0.43 -0.25 -0.55 8.43 8.01 1aiyJ1 GLY 8 HA2 -0.16 0.03 0.50 -0.51 4.01 3.86 1aiyJ1 GLY 8 HA3 -0.21 0.08 0.36 -0.51 4.01 3.73 1aiyJ1 SER 9 H -0.12 0.34 -0.42 -0.55 8.46 7.71 1aiyJ1 SER 9 HA -0.14 0.08 0.66 -0.75 4.49 4.33 1aiyJ1 SER 9 HB2 -0.12 0.07 0.11 -0.04 3.95 3.96 1aiyJ1 SER 9 HB3 -0.14 -0.01 0.17 -0.04 3.93 3.90 1aiyJ1 HIS 10 H 0.01 0.28 -0.68 -0.55 8.41 7.47 1aiyJ1 HIS 10 HA -0.03 0.18 0.89 -0.75 4.63 4.93 1aiyJ1 HIS 10 HB2 -0.03 0.12 0.15 -0.04 3.26 3.46 1aiyJ1 HIS 10 HB3 -0.02 -0.03 0.01 -0.04 3.20 3.11 1aiyJ1 HIS 10 HD2 -0.01 0.08 -0.11 -0.04 6.97 6.88 1aiyJ1 HIS 10 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.70 1aiyJ1 LEU 11 H -0.01 0.19 -0.01 -0.55 8.37 8.00 1aiyJ1 LEU 11 HA 0.02 0.17 0.76 -0.75 4.35 4.54 1aiyJ1 LEU 11 HB2 0.06 0.04 0.03 -0.04 1.64 1.73 1aiyJ1 LEU 11 HB3 0.05 0.01 0.05 -0.04 1.64 1.71 1aiyJ1 LEU 11 HG 0.03 0.26 0.20 -0.04 1.64 2.09 1aiyJ1 LEU 11 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.98 1aiyJ1 LEU 11 HD23 0.04 0.02 -0.16 -0.04 0.89 0.75 1aiyJ1 VAL 12 H -0.07 0.25 -0.01 -0.55 8.24 7.86 1aiyJ1 VAL 12 HA -0.02 0.07 0.34 -0.75 4.13 3.76 1aiyJ1 VAL 12 HB 0.17 0.02 -0.00 -0.04 2.12 2.27 1aiyJ1 VAL 12 HG13 -0.10 0.06 0.11 -0.04 0.97 1.00 1aiyJ1 VAL 12 HG23 -0.03 -0.03 -0.09 -0.04 0.95 0.76 1aiyJ1 GLU 13 H -0.00 0.13 -0.57 -0.55 8.60 7.61 1aiyJ1 GLU 13 HA 0.09 0.10 0.48 -0.75 4.29 4.20 1aiyJ1 GLU 13 HB2 0.01 0.02 0.01 -0.04 2.09 2.08 1aiyJ1 GLU 13 HB3 -0.00 0.03 0.01 -0.04 1.99 1.99 1aiyJ1 GLU 13 HG2 0.01 -0.01 -0.17 -0.04 2.34 2.12 1aiyJ1 GLU 13 HG3 0.02 0.06 -0.23 -0.04 2.34 2.15 1aiyJ1 ALA 14 H -0.01 0.14 -0.33 -0.55 8.40 7.66 1aiyJ1 ALA 14 HA -0.01 0.06 0.48 -0.75 4.34 4.11 1aiyJ1 ALA 14 HB3 -0.01 0.03 0.15 -0.04 1.41 1.54 1aiyJ1 LEU 15 H -0.14 0.25 -0.67 -0.55 8.37 7.26 1aiyJ1 LEU 15 HA -0.21 0.11 0.77 -0.75 4.35 4.26 1aiyJ1 LEU 15 HB2 -0.53 0.10 0.07 -0.04 1.64 1.25 1aiyJ1 LEU 15 HB3 -1.07 -0.02 -0.10 -0.04 1.64 0.41 1aiyJ1 LEU 15 HG -0.17 0.01 -0.13 -0.04 1.64 1.31 1aiyJ1 LEU 15 HD13 -0.16 -0.02 -0.09 -0.04 0.93 0.62 1aiyJ1 LEU 15 HD23 -0.23 -0.01 0.02 -0.04 0.89 0.62 1aiyJ1 TYR 16 H -0.17 0.47 0.04 -0.55 8.29 8.08 1aiyJ1 TYR 16 HA -0.07 0.01 0.32 -0.75 4.56 4.08 1aiyJ1 TYR 16 HB2 -0.00 0.13 0.21 -0.04 3.06 3.36 1aiyJ1 TYR 16 HB3 0.01 0.01 -0.05 -0.04 2.98 2.92 1aiyJ1 TYR 16 HD2 0.16 0.07 0.08 -0.04 7.15 7.42 1aiyJ1 TYR 16 HE2 0.12 -0.00 0.01 -0.04 6.85 6.94 1aiyJ1 LEU 17 H 0.02 0.13 -0.76 -0.55 8.37 7.21 1aiyJ1 LEU 17 HA 0.05 0.08 0.50 -0.75 4.35 4.23 1aiyJ1 LEU 17 HB2 0.00 0.06 0.04 -0.04 1.64 1.70 1aiyJ1 LEU 17 HB3 0.00 0.02 -0.05 -0.04 1.64 1.57 1aiyJ1 LEU 17 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 1aiyJ1 LEU 17 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 1aiyJ1 LEU 17 HD23 0.03 0.04 -0.10 -0.04 0.89 0.82 1aiyJ1 VAL 18 H -0.04 0.18 -0.08 -0.55 8.24 7.76 1aiyJ1 VAL 18 HA -0.02 -0.00 0.34 -0.75 4.13 3.70 1aiyJ1 VAL 18 HB -0.09 -0.02 0.24 -0.04 2.12 2.21 1aiyJ1 VAL 18 HG13 -0.04 -0.01 -0.04 -0.04 0.97 0.83 1aiyJ1 VAL 18 HG23 -0.04 0.01 0.14 -0.04 0.95 1.02 1aiyJ1 CYS 19 H -0.09 0.37 -0.07 -0.55 8.50 8.16 1aiyJ1 CYS 19 HA -0.01 -0.02 0.35 -0.75 4.58 4.14 1aiyJ1 CYS 19 HB2 -0.13 0.09 0.01 -0.04 2.97 2.90 1aiyJ1 CYS 19 HB3 0.02 -0.12 -0.11 -0.04 2.97 2.72 1aiyJ1 GLY 20 H 0.05 0.18 -0.67 -0.55 8.43 7.45 1aiyJ1 GLY 20 HA2 0.08 0.08 0.39 -0.51 4.01 4.06 1aiyJ1 GLY 20 HA3 0.05 0.01 0.58 -0.51 4.01 4.15 1aiyJ1 GLU 21 H 0.06 0.17 0.15 -0.55 8.60 8.44 1aiyJ1 GLU 21 HA 0.15 0.11 0.58 -0.75 4.29 4.37 1aiyJ1 GLU 21 HB2 0.05 -0.02 0.17 -0.04 2.09 2.24 1aiyJ1 GLU 21 HB3 0.05 0.02 0.23 -0.04 1.99 2.25 1aiyJ1 GLU 21 HG2 0.08 0.02 0.07 -0.04 2.34 2.47 1aiyJ1 GLU 21 HG3 0.04 -0.02 0.03 -0.04 2.34 2.36 1aiyJ1 ARG 22 H 0.11 0.27 -1.04 -0.55 8.46 7.24 1aiyJ1 ARG 22 HA 0.06 0.12 0.79 -0.75 4.34 4.56 1aiyJ1 ARG 22 HB2 0.05 0.25 -0.00 -0.04 1.90 2.15 1aiyJ1 ARG 22 HB3 0.05 0.04 -0.06 -0.04 1.80 1.80 1aiyJ1 ARG 22 HG2 0.03 -0.06 0.03 -0.04 1.67 1.63 1aiyJ1 ARG 22 HG3 0.04 -0.01 -0.00 -0.04 1.67 1.66 1aiyJ1 ARG 22 HD2 0.03 0.31 0.07 -0.04 3.22 3.59 1aiyJ1 ARG 22 HD3 0.02 -0.05 0.04 -0.04 3.22 3.18 1aiyJ1 GLY 23 H 0.11 0.08 -0.05 -0.55 8.43 8.03 1aiyJ1 GLY 23 HA2 0.02 -0.01 0.30 -0.51 4.01 3.81 1aiyJ1 GLY 23 HA3 0.03 0.17 0.68 -0.51 4.01 4.39 1aiyJ1 PHE 24 H -0.30 0.24 0.18 -0.55 8.34 7.91 1aiyJ1 PHE 24 HA -0.10 0.08 0.39 -0.75 4.62 4.25 1aiyJ1 PHE 24 HB2 -0.28 -0.02 0.09 -0.04 3.15 2.90 1aiyJ1 PHE 24 HB3 -0.19 0.21 -0.21 -0.04 3.06 2.83 1aiyJ1 PHE 24 HD2 -0.31 0.02 -0.34 -0.04 7.28 6.61 1aiyJ1 PHE 24 HE2 -0.82 -0.01 -0.08 -0.04 7.38 6.42 1aiyJ1 PHE 24 HZ -0.13 -0.01 -0.01 -0.04 7.32 7.14 1aiyJ1 PHE 25 H -0.52 0.20 0.16 -0.55 8.34 7.63 1aiyJ1 PHE 25 HA -0.21 0.20 0.93 -0.75 4.62 4.79 1aiyJ1 PHE 25 HB2 -0.04 -0.00 0.02 -0.04 3.15 3.09 1aiyJ1 PHE 25 HB3 -0.07 0.04 -0.09 -0.04 3.06 2.90 1aiyJ1 PHE 25 HD2 -0.02 -0.01 -0.25 -0.04 7.28 6.95 1aiyJ1 PHE 25 HE2 -0.03 0.02 -0.02 -0.04 7.38 7.30 1aiyJ1 PHE 25 HZ -0.02 0.02 -0.01 -0.04 7.32 7.27 1aiyJ1 TYR 26 H 0.22 0.23 0.11 -0.55 8.29 8.30 1aiyJ1 TYR 26 HA 0.10 0.14 0.82 -0.75 4.56 4.87 1aiyJ1 TYR 26 HB2 0.13 -0.00 -0.18 -0.04 3.06 2.97 1aiyJ1 TYR 26 HB3 0.06 0.00 0.10 -0.04 2.98 3.10 1aiyJ1 TYR 26 HD2 0.08 -0.00 -0.18 -0.04 7.15 7.01 1aiyJ1 TYR 26 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.77 1aiyJ1 THR 27 H -0.00 0.21 0.00 -0.55 8.28 7.94 1aiyJ1 THR 27 HA 0.16 0.20 0.84 -0.75 4.39 4.84 1aiyJ1 THR 27 HB 0.07 0.01 0.18 -0.04 4.32 4.54 1aiyJ1 THR 27 HG23 0.05 0.00 0.03 -0.04 1.22 1.26 1aiyJ1 PRO 28 HA 0.08 0.13 0.49 -0.51 4.44 4.63 1aiyJ1 PRO 28 HB2 0.11 0.03 0.15 -0.04 2.28 2.53 1aiyJ1 PRO 28 HB3 0.23 0.01 0.10 -0.04 2.02 2.32 1aiyJ1 PRO 28 HG2 0.11 0.03 -0.03 -0.04 2.03 2.10 1aiyJ1 PRO 28 HG3 0.18 0.03 0.01 -0.04 2.03 2.21 1aiyJ1 PRO 28 HD2 0.14 0.12 0.11 -0.04 3.68 4.02 1aiyJ1 PRO 28 HD3 0.37 0.14 -0.13 -0.04 3.65 3.99 1aiyJ1 LYS 29 H 0.06 0.04 -0.82 -0.55 8.42 7.15 1aiyJ1 LYS 29 HA 0.04 0.01 0.25 -0.75 4.32 3.88 1aiyJ1 LYS 29 HB2 0.03 -0.00 0.03 -0.04 1.87 1.89 1aiyJ1 LYS 29 HB3 0.02 0.05 -0.09 -0.04 1.79 1.74 1aiyJ1 LYS 29 HG2 0.02 0.03 0.05 -0.04 1.46 1.51 1aiyJ1 LYS 29 HG3 0.03 -0.01 0.10 -0.04 1.46 1.54 1aiyJ1 LYS 29 HD2 0.02 -0.01 0.01 -0.04 1.69 1.68 1aiyJ1 LYS 29 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1aiyJ1 LYS 29 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1aiyJ1 LYS 29 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1aiyJ1 THR 30 H 0.03 0.08 0.06 -0.55 8.28 7.90 1aiyJ1 THR 30 HA 0.03 0.13 0.23 -0.75 4.39 4.02 1aiyJ1 THR 30 HB 0.02 0.03 0.07 -0.04 4.32 4.40 1aiyJ1 THR 30 HG23 0.02 0.01 0.04 -0.04 1.22 1.25