============================================================================= 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 5.494 2.885 18.842 -99.200 -91.000 HIS 5 0.900 8.899 8.847 7.444 -99.200 -91.000 HIS 10 0.900 -0.508 3.197 3.644 -99.200 -91.000 TYR 16 0.840 -4.979 10.066 -4.290 -99.200 -91.000 PHE 24 1.000 -3.424 15.288 -0.477 -99.200 -91.000 PHE 25 1.000 -3.907 22.390 3.175 -99.200 -91.000 TYR 26 0.840 0.128 13.953 5.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3aiyB1 PHE 1 HA 0.02 0.00 0.08 -0.75 4.62 3.97 3aiyB1 PHE 1 HB2 0.02 -0.02 0.09 -0.04 3.15 3.19 3aiyB1 PHE 1 HB3 0.01 0.02 0.04 -0.04 3.06 3.09 3aiyB1 PHE 1 HD2 0.01 -0.01 0.00 -0.04 7.28 7.25 3aiyB1 PHE 1 HE2 0.01 0.01 -0.02 -0.04 7.38 7.33 3aiyB1 PHE 1 HZ 0.01 0.02 -0.02 -0.04 7.32 7.28 3aiyB1 VAL 2 H -0.21 0.23 0.05 -0.55 8.24 7.76 3aiyB1 VAL 2 HA -0.43 -0.03 0.40 -0.75 4.13 3.31 3aiyB1 VAL 2 HB -0.10 -0.03 0.05 -0.04 2.12 2.01 3aiyB1 VAL 2 HG13 -0.19 0.02 0.08 -0.04 0.97 0.84 3aiyB1 VAL 2 HG23 -0.04 -0.01 0.09 -0.04 0.95 0.94 3aiyB1 ASN 3 H -0.16 0.13 0.31 -0.55 8.53 8.26 3aiyB1 ASN 3 HA 0.01 0.18 0.83 -0.75 4.76 5.04 3aiyB1 ASN 3 HB2 0.07 0.11 0.17 -0.04 2.88 3.19 3aiyB1 ASN 3 HB3 0.06 -0.17 0.20 -0.04 2.79 2.84 3aiyB1 ASN 3 HD21 0.05 0.18 -0.77 -0.04 7.03 6.44 3aiyB1 ASN 3 HD22 0.10 -0.04 -0.16 -0.04 7.74 7.60 3aiyB1 GLN 4 H 0.05 0.23 0.18 -0.55 8.47 8.38 3aiyB1 GLN 4 HA 0.07 0.04 0.46 -0.75 4.36 4.19 3aiyB1 GLN 4 HB2 0.05 0.04 -0.01 -0.04 2.15 2.19 3aiyB1 GLN 4 HB3 0.05 0.17 0.11 -0.04 2.02 2.30 3aiyB1 GLN 4 HG2 0.09 0.06 0.06 -0.04 2.40 2.56 3aiyB1 GLN 4 HG3 0.09 -0.06 -0.06 -0.04 2.39 2.32 3aiyB1 GLN 4 HE21 0.05 0.27 0.01 -0.04 6.97 7.25 3aiyB1 GLN 4 HE22 0.02 -0.10 -0.20 -0.04 7.69 7.37 3aiyB1 HIS 5 H 0.11 0.43 0.42 -0.55 8.41 8.83 3aiyB1 HIS 5 HA 0.00 0.05 0.39 -0.75 4.63 4.32 3aiyB1 HIS 5 HB2 -0.02 0.01 0.19 -0.04 3.26 3.40 3aiyB1 HIS 5 HB3 -0.04 0.04 -0.01 -0.04 3.20 3.14 3aiyB1 HIS 5 HD2 -0.03 0.01 -0.05 -0.04 6.97 6.85 3aiyB1 HIS 5 HE1 -0.01 0.01 0.03 -0.04 7.75 7.75 3aiyB1 LEU 6 H 0.02 0.00 -1.03 -0.55 8.37 6.82 3aiyB1 LEU 6 HA -0.11 0.22 0.81 -0.75 4.35 4.52 3aiyB1 LEU 6 HB2 0.00 0.05 -0.13 -0.04 1.64 1.52 3aiyB1 LEU 6 HB3 0.00 0.05 -0.10 -0.04 1.64 1.55 3aiyB1 LEU 6 HG -0.02 -0.02 0.05 -0.04 1.64 1.62 3aiyB1 LEU 6 HD13 0.03 0.03 -0.17 -0.04 0.93 0.78 3aiyB1 LEU 6 HD23 0.01 0.01 -0.01 -0.04 0.89 0.87 3aiyB1 CYS 7 H -0.01 -0.15 -0.34 -0.55 8.50 7.45 3aiyB1 CYS 7 HA 0.03 0.19 0.53 -0.75 4.58 4.58 3aiyB1 CYS 7 HB2 0.04 -0.01 0.20 -0.04 2.97 3.17 3aiyB1 CYS 7 HB3 0.05 -0.09 0.26 -0.04 2.97 3.14 3aiyB1 GLY 8 H 0.01 0.50 0.14 -0.55 8.43 8.53 3aiyB1 GLY 8 HA2 0.07 -0.00 0.40 -0.51 4.01 3.97 3aiyB1 GLY 8 HA3 0.08 0.14 0.29 -0.51 4.01 4.01 3aiyB1 SER 9 H -0.25 0.20 -0.60 -0.55 8.46 7.27 3aiyB1 SER 9 HA -0.32 0.03 0.29 -0.75 4.49 3.75 3aiyB1 SER 9 HB2 -0.52 0.01 -0.06 -0.04 3.95 3.34 3aiyB1 SER 9 HB3 -0.31 0.03 0.05 -0.04 3.93 3.66 3aiyB1 HIS 10 H -0.28 0.44 -0.54 -0.55 8.41 7.49 3aiyB1 HIS 10 HA -0.06 0.15 0.85 -0.75 4.63 4.82 3aiyB1 HIS 10 HB2 -0.02 0.09 0.10 -0.04 3.26 3.38 3aiyB1 HIS 10 HB3 -0.02 -0.03 0.09 -0.04 3.20 3.19 3aiyB1 HIS 10 HD2 -0.01 0.01 0.03 -0.04 6.97 6.95 3aiyB1 HIS 10 HE1 -0.03 -0.00 -0.06 -0.04 7.75 7.61 3aiyB1 LEU 11 H -0.06 0.32 0.02 -0.55 8.37 8.10 3aiyB1 LEU 11 HA 0.01 0.08 0.48 -0.75 4.35 4.17 3aiyB1 LEU 11 HB2 0.05 0.03 0.11 -0.04 1.64 1.80 3aiyB1 LEU 11 HB3 0.08 0.00 0.05 -0.04 1.64 1.73 3aiyB1 LEU 11 HG 0.04 0.23 -0.05 -0.04 1.64 1.82 3aiyB1 LEU 11 HD13 0.16 -0.03 -0.06 -0.04 0.93 0.96 3aiyB1 LEU 11 HD23 0.05 0.00 -0.05 -0.04 0.89 0.86 3aiyB1 VAL 12 H -0.23 0.52 -0.16 -0.55 8.24 7.83 3aiyB1 VAL 12 HA -0.29 0.02 0.38 -0.75 4.13 3.48 3aiyB1 VAL 12 HB 0.02 -0.00 -0.02 -0.04 2.12 2.07 3aiyB1 VAL 12 HG13 -0.63 0.05 -0.03 -0.04 0.97 0.32 3aiyB1 VAL 12 HG23 -0.23 0.00 -0.11 -0.04 0.95 0.57 3aiyB1 GLU 13 H -0.07 0.18 -0.49 -0.55 8.60 7.67 3aiyB1 GLU 13 HA 0.08 0.05 0.34 -0.75 4.29 4.00 3aiyB1 GLU 13 HB2 0.07 0.17 0.14 -0.04 2.09 2.43 3aiyB1 GLU 13 HB3 0.13 -0.02 0.02 -0.04 1.99 2.09 3aiyB1 GLU 13 HG2 0.00 -0.03 0.07 -0.04 2.34 2.33 3aiyB1 GLU 13 HG3 0.06 0.22 0.25 -0.04 2.34 2.83 3aiyB1 ALA 14 H 0.00 0.32 -0.33 -0.55 8.40 7.85 3aiyB1 ALA 14 HA 0.00 0.08 0.52 -0.75 4.34 4.19 3aiyB1 ALA 14 HB3 -0.02 0.02 0.07 -0.04 1.41 1.45 3aiyB1 LEU 15 H -0.14 0.35 -0.25 -0.55 8.37 7.79 3aiyB1 LEU 15 HA -0.21 0.02 0.38 -0.75 4.35 3.78 3aiyB1 LEU 15 HB2 -0.72 0.06 0.25 -0.04 1.64 1.19 3aiyB1 LEU 15 HB3 -1.21 -0.01 -0.07 -0.04 1.64 0.30 3aiyB1 LEU 15 HG -0.14 0.13 -0.00 -0.04 1.64 1.58 3aiyB1 LEU 15 HD13 -0.00 -0.03 -0.15 -0.04 0.93 0.71 3aiyB1 LEU 15 HD23 -0.16 -0.01 -0.03 -0.04 0.89 0.65 3aiyB1 TYR 16 H -0.27 0.50 -0.02 -0.55 8.29 7.95 3aiyB1 TYR 16 HA -0.21 0.04 0.33 -0.75 4.56 3.97 3aiyB1 TYR 16 HB2 0.08 0.15 0.06 -0.04 3.06 3.30 3aiyB1 TYR 16 HB3 -0.02 -0.08 0.05 -0.04 2.98 2.88 3aiyB1 TYR 16 HD2 -0.04 -0.01 -0.02 -0.04 7.15 7.03 3aiyB1 TYR 16 HE2 -0.01 -0.02 0.07 -0.04 6.85 6.85 3aiyB1 LEU 17 H 0.01 0.15 -0.93 -0.55 8.37 7.05 3aiyB1 LEU 17 HA -0.39 0.07 0.51 -0.75 4.35 3.78 3aiyB1 LEU 17 HB2 -0.09 0.33 0.23 -0.04 1.64 2.06 3aiyB1 LEU 17 HB3 -0.09 0.03 0.10 -0.04 1.64 1.65 3aiyB1 LEU 17 HG -0.16 -0.02 0.08 -0.04 1.64 1.51 3aiyB1 LEU 17 HD13 -0.19 -0.01 0.01 -0.04 0.93 0.70 3aiyB1 LEU 17 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.75 3aiyB1 VAL 18 H -0.10 0.53 -0.07 -0.55 8.24 8.05 3aiyB1 VAL 18 HA -0.06 0.02 0.47 -0.75 4.13 3.80 3aiyB1 VAL 18 HB -0.08 0.12 0.16 -0.04 2.12 2.28 3aiyB1 VAL 18 HG13 -0.04 -0.03 -0.04 -0.04 0.97 0.82 3aiyB1 VAL 18 HG23 -0.05 -0.04 0.05 -0.04 0.95 0.87 3aiyB1 CYS 19 H -0.08 0.40 -0.21 -0.55 8.50 8.06 3aiyB1 CYS 19 HA -0.02 0.01 0.45 -0.75 4.58 4.26 3aiyB1 CYS 19 HB2 0.02 0.06 -0.10 -0.04 2.97 2.90 3aiyB1 CYS 19 HB3 0.05 -0.13 -0.22 -0.04 2.97 2.63 3aiyB1 GLY 20 H -0.10 0.34 -0.53 -0.55 8.43 7.59 3aiyB1 GLY 20 HA2 -0.12 0.05 0.34 -0.51 4.01 3.76 3aiyB1 GLY 20 HA3 -0.05 -0.05 0.51 -0.51 4.01 3.91 3aiyB1 GLU 21 H -0.01 0.14 0.27 -0.55 8.60 8.45 3aiyB1 GLU 21 HA 0.02 0.12 0.65 -0.75 4.29 4.33 3aiyB1 GLU 21 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 3aiyB1 GLU 21 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 3aiyB1 GLU 21 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 3aiyB1 GLU 21 HG3 -0.01 -0.01 -0.06 -0.04 2.34 2.22 3aiyB1 ARG 22 H 0.03 0.23 -0.13 -0.55 8.46 8.04 3aiyB1 ARG 22 HA 0.06 -0.02 0.36 -0.75 4.34 3.99 3aiyB1 ARG 22 HB2 0.04 0.16 0.10 -0.04 1.90 2.17 3aiyB1 ARG 22 HB3 0.08 0.07 0.07 -0.04 1.80 1.98 3aiyB1 ARG 22 HG2 0.05 -0.05 0.09 -0.04 1.67 1.72 3aiyB1 ARG 22 HG3 0.03 -0.01 0.08 -0.04 1.67 1.73 3aiyB1 ARG 22 HD2 0.05 0.01 0.05 -0.04 3.22 3.30 3aiyB1 ARG 22 HD3 0.04 -0.04 0.04 -0.04 3.22 3.22 3aiyB1 GLY 23 H 0.11 0.04 0.13 -0.55 8.43 8.16 3aiyB1 GLY 23 HA2 0.30 0.26 0.82 -0.51 4.01 4.88 3aiyB1 GLY 23 HA3 0.12 -0.02 0.30 -0.51 4.01 3.90 3aiyB1 PHE 24 H -0.09 0.25 0.16 -0.55 8.34 8.11 3aiyB1 PHE 24 HA -0.13 0.10 0.54 -0.75 4.62 4.38 3aiyB1 PHE 24 HB2 -0.28 -0.01 -0.03 -0.04 3.15 2.80 3aiyB1 PHE 24 HB3 -0.09 0.15 -0.33 -0.04 3.06 2.75 3aiyB1 PHE 24 HD2 0.01 0.02 -0.32 -0.04 7.28 6.94 3aiyB1 PHE 24 HE2 -0.07 0.02 -0.07 -0.04 7.38 7.22 3aiyB1 PHE 24 HZ -0.24 0.01 -0.04 -0.04 7.32 7.00 3aiyB1 PHE 25 H -0.91 0.18 0.11 -0.55 8.34 7.17 3aiyB1 PHE 25 HA -0.16 0.17 0.91 -0.75 4.62 4.79 3aiyB1 PHE 25 HB2 -0.02 0.03 -0.05 -0.04 3.15 3.06 3aiyB1 PHE 25 HB3 -0.03 0.03 -0.00 -0.04 3.06 3.02 3aiyB1 PHE 25 HD2 0.02 -0.01 -0.03 -0.04 7.28 7.22 3aiyB1 PHE 25 HE2 0.04 0.02 0.02 -0.04 7.38 7.42 3aiyB1 PHE 25 HZ 0.04 0.02 0.02 -0.04 7.32 7.36 3aiyB1 TYR 26 H 0.04 0.23 0.10 -0.55 8.29 8.11 3aiyB1 TYR 26 HA 0.11 0.15 0.88 -0.75 4.56 4.94 3aiyB1 TYR 26 HB2 0.16 0.01 -0.10 -0.04 3.06 3.10 3aiyB1 TYR 26 HB3 -0.03 0.02 0.12 -0.04 2.98 3.05 3aiyB1 TYR 26 HD2 0.09 0.03 -0.14 -0.04 7.15 7.09 3aiyB1 TYR 26 HE2 0.01 -0.00 -0.08 -0.04 6.85 6.74 3aiyB1 THR 27 H -0.29 0.21 0.00 -0.55 8.28 7.65 3aiyB1 THR 27 HA -0.05 0.26 0.91 -0.75 4.39 4.76 3aiyB1 THR 27 HB -0.04 0.03 0.05 -0.04 4.32 4.32 3aiyB1 THR 27 HG23 0.03 0.01 -0.19 -0.04 1.22 1.02 3aiyB1 PRO 28 HA -0.19 0.07 0.43 -0.51 4.44 4.24 3aiyB1 PRO 28 HB2 0.08 0.00 0.19 -0.04 2.28 2.51 3aiyB1 PRO 28 HB3 0.19 -0.03 0.04 -0.04 2.02 2.18 3aiyB1 PRO 28 HG2 0.11 0.05 0.04 -0.04 2.03 2.18 3aiyB1 PRO 28 HG3 0.32 0.03 -0.01 -0.04 2.03 2.34 3aiyB1 PRO 28 HD2 0.03 0.14 0.07 -0.04 3.68 3.88 3aiyB1 PRO 28 HD3 0.11 0.20 -0.18 -0.04 3.65 3.75 3aiyB1 LYS 29 H -0.08 0.60 -0.32 -0.55 8.42 8.07 3aiyB1 LYS 29 HA -0.00 0.07 0.63 -0.75 4.32 4.26 3aiyB1 LYS 29 HB2 0.00 0.06 -0.28 -0.04 1.87 1.61 3aiyB1 LYS 29 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.70 3aiyB1 LYS 29 HG2 -0.00 0.10 -0.25 -0.04 1.46 1.27 3aiyB1 LYS 29 HG3 0.00 0.00 0.01 -0.04 1.46 1.43 3aiyB1 LYS 29 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.61 3aiyB1 LYS 29 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.55 3aiyB1 LYS 29 HE2 -0.00 0.10 -0.10 -0.04 2.99 2.95 3aiyB1 LYS 29 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 3aiyB1 THR 30 H -0.00 0.12 -0.01 -0.55 8.28 7.83 3aiyB1 THR 30 HA -0.01 0.10 0.21 -0.75 4.39 3.94 3aiyB1 THR 30 HB 0.00 0.04 0.06 -0.04 4.32 4.38 3aiyB1 THR 30 HG23 0.00 0.01 0.03 -0.04 1.22 1.22