============================================================================= 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 -8.487 9.450 -15.935 -99.200 -91.000 HIS 5 0.900 -7.592 7.982 -7.489 -99.200 -91.000 HIS 10 0.900 2.101 2.272 -4.438 -99.200 -91.000 TYR 16 0.840 4.785 9.061 4.272 -99.200 -91.000 PHE 24 1.000 3.244 14.575 0.710 -99.200 -91.000 PHE 25 1.000 4.034 21.814 -2.985 -99.200 -91.000 TYR 26 0.840 0.023 13.371 -5.287 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4aiyD1 PHE 1 HA 0.02 0.01 0.21 -0.75 4.62 4.11 4aiyD1 PHE 1 HB2 0.01 0.04 0.07 -0.04 3.15 3.23 4aiyD1 PHE 1 HB3 0.01 -0.01 0.01 -0.04 3.06 3.03 4aiyD1 PHE 1 HD2 0.01 0.00 -0.17 -0.04 7.28 7.09 4aiyD1 PHE 1 HE2 0.02 0.03 -0.01 -0.04 7.38 7.38 4aiyD1 PHE 1 HZ 0.03 0.03 -0.00 -0.04 7.32 7.34 4aiyD1 VAL 2 H 0.16 0.29 0.13 -0.55 8.24 8.27 4aiyD1 VAL 2 HA 0.13 0.12 0.55 -0.75 4.13 4.17 4aiyD1 VAL 2 HB 0.06 0.02 0.04 -0.04 2.12 2.20 4aiyD1 VAL 2 HG13 0.13 0.03 0.02 -0.04 0.97 1.10 4aiyD1 VAL 2 HG23 0.05 -0.03 0.03 -0.04 0.95 0.96 4aiyD1 ASN 3 H 0.02 0.20 -0.08 -0.55 8.53 8.12 4aiyD1 ASN 3 HA -0.01 0.05 0.37 -0.75 4.76 4.42 4aiyD1 ASN 3 HB2 0.00 0.06 0.12 -0.04 2.88 3.01 4aiyD1 ASN 3 HB3 -0.02 0.05 -0.06 -0.04 2.79 2.72 4aiyD1 ASN 3 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 4aiyD1 ASN 3 HD22 0.01 0.03 0.02 -0.04 7.74 7.75 4aiyD1 GLN 4 H -0.11 0.20 -0.40 -0.55 8.47 7.61 4aiyD1 GLN 4 HA -0.05 0.03 0.40 -0.75 4.36 3.99 4aiyD1 GLN 4 HB2 -0.21 0.02 0.10 -0.04 2.15 2.02 4aiyD1 GLN 4 HB3 -0.25 0.04 0.10 -0.04 2.02 1.87 4aiyD1 GLN 4 HG2 -0.07 -0.02 -0.10 -0.04 2.40 2.16 4aiyD1 GLN 4 HG3 -0.08 -0.02 0.05 -0.04 2.39 2.31 4aiyD1 GLN 4 HE21 -0.11 -0.06 -0.05 -0.04 6.97 6.71 4aiyD1 GLN 4 HE22 -0.13 0.04 0.02 -0.04 7.69 7.58 4aiyD1 HIS 5 H -0.03 0.25 -0.09 -0.55 8.41 8.00 4aiyD1 HIS 5 HA -0.02 0.03 0.37 -0.75 4.63 4.26 4aiyD1 HIS 5 HB2 -0.04 0.00 0.13 -0.04 3.26 3.32 4aiyD1 HIS 5 HB3 -0.00 0.06 0.04 -0.04 3.20 3.25 4aiyD1 HIS 5 HD2 0.04 -0.01 0.03 -0.04 6.97 6.98 4aiyD1 HIS 5 HE1 0.00 0.00 0.03 -0.04 7.75 7.74 4aiyD1 LEU 6 H 0.01 0.22 -0.81 -0.55 8.37 7.25 4aiyD1 LEU 6 HA -0.02 0.17 0.86 -0.75 4.35 4.60 4aiyD1 LEU 6 HB2 -0.03 -0.04 0.14 -0.04 1.64 1.67 4aiyD1 LEU 6 HB3 -0.05 -0.03 0.01 -0.04 1.64 1.52 4aiyD1 LEU 6 HG 0.06 0.09 -0.14 -0.04 1.64 1.61 4aiyD1 LEU 6 HD13 0.02 -0.05 -0.21 -0.04 0.93 0.64 4aiyD1 LEU 6 HD23 0.04 0.01 -0.06 -0.04 0.89 0.83 4aiyD1 CYS 7 H -0.06 0.87 0.31 -0.55 8.50 9.08 4aiyD1 CYS 7 HA -0.17 0.04 0.49 -0.75 4.58 4.19 4aiyD1 CYS 7 HB2 -0.01 -0.04 0.09 -0.04 2.97 2.98 4aiyD1 CYS 7 HB3 -0.03 -0.01 0.16 -0.04 2.97 3.05 4aiyD1 GLY 8 H -0.04 0.57 -0.11 -0.55 8.43 8.30 4aiyD1 GLY 8 HA2 0.09 -0.03 0.36 -0.51 4.01 3.92 4aiyD1 GLY 8 HA3 0.06 0.13 0.27 -0.51 4.01 3.96 4aiyD1 SER 9 H -0.17 0.36 -0.76 -0.55 8.46 7.34 4aiyD1 SER 9 HA -0.20 0.03 0.40 -0.75 4.49 3.96 4aiyD1 SER 9 HB2 -0.19 0.23 0.17 -0.04 3.95 4.11 4aiyD1 SER 9 HB3 -0.20 -0.03 -0.03 -0.04 3.93 3.63 4aiyD1 HIS 10 H -0.15 0.50 -0.19 -0.55 8.41 8.03 4aiyD1 HIS 10 HA -0.07 0.10 0.67 -0.75 4.63 4.58 4aiyD1 HIS 10 HB2 -0.03 0.11 0.16 -0.04 3.26 3.47 4aiyD1 HIS 10 HB3 -0.03 -0.04 0.06 -0.04 3.20 3.15 4aiyD1 HIS 10 HD2 -0.01 -0.02 0.01 -0.04 6.97 6.91 4aiyD1 HIS 10 HE1 -0.02 0.00 -0.05 -0.04 7.75 7.65 4aiyD1 LEU 11 H -0.01 0.40 -0.10 -0.55 8.37 8.11 4aiyD1 LEU 11 HA 0.01 0.04 0.40 -0.75 4.35 4.04 4aiyD1 LEU 11 HB2 0.09 0.09 0.09 -0.04 1.64 1.88 4aiyD1 LEU 11 HB3 0.10 -0.02 0.03 -0.04 1.64 1.71 4aiyD1 LEU 11 HG 0.04 0.20 -0.04 -0.04 1.64 1.80 4aiyD1 LEU 11 HD13 0.14 -0.01 -0.04 -0.04 0.93 0.97 4aiyD1 LEU 11 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.81 4aiyD1 VAL 12 H -0.20 0.44 -0.27 -0.55 8.24 7.65 4aiyD1 VAL 12 HA -0.38 -0.00 0.38 -0.75 4.13 3.38 4aiyD1 VAL 12 HB -0.14 -0.01 -0.00 -0.04 2.12 1.92 4aiyD1 VAL 12 HG13 -0.52 0.04 0.01 -0.04 0.97 0.46 4aiyD1 VAL 12 HG23 -0.24 0.02 0.04 -0.04 0.95 0.72 4aiyD1 GLU 13 H -0.13 0.22 -0.44 -0.55 8.60 7.70 4aiyD1 GLU 13 HA -0.16 0.03 0.35 -0.75 4.29 3.76 4aiyD1 GLU 13 HB2 -0.01 0.17 0.18 -0.04 2.09 2.39 4aiyD1 GLU 13 HB3 0.06 -0.03 0.03 -0.04 1.99 2.01 4aiyD1 GLU 13 HG2 -0.12 -0.04 0.07 -0.04 2.34 2.21 4aiyD1 GLU 13 HG3 0.03 0.10 0.18 -0.04 2.34 2.61 4aiyD1 ALA 14 H -0.04 0.39 -0.27 -0.55 8.40 7.94 4aiyD1 ALA 14 HA -0.00 0.05 0.49 -0.75 4.34 4.13 4aiyD1 ALA 14 HB3 -0.03 0.02 0.08 -0.04 1.41 1.43 4aiyD1 LEU 15 H -0.18 0.52 -0.12 -0.55 8.37 8.04 4aiyD1 LEU 15 HA -0.22 0.00 0.38 -0.75 4.35 3.76 4aiyD1 LEU 15 HB2 -0.87 0.05 0.22 -0.04 1.64 1.00 4aiyD1 LEU 15 HB3 -1.13 -0.02 -0.07 -0.04 1.64 0.38 4aiyD1 LEU 15 HG -0.16 0.17 0.01 -0.04 1.64 1.62 4aiyD1 LEU 15 HD13 0.07 -0.03 -0.14 -0.04 0.93 0.79 4aiyD1 LEU 15 HD23 -0.13 -0.01 -0.03 -0.04 0.89 0.67 4aiyD1 TYR 16 H -0.42 0.52 -0.01 -0.55 8.29 7.83 4aiyD1 TYR 16 HA -0.18 0.07 0.30 -0.75 4.56 4.00 4aiyD1 TYR 16 HB2 0.09 0.09 0.07 -0.04 3.06 3.27 4aiyD1 TYR 16 HB3 -0.06 -0.07 0.07 -0.04 2.98 2.88 4aiyD1 TYR 16 HD2 -0.05 -0.04 -0.04 -0.04 7.15 6.98 4aiyD1 TYR 16 HE2 -0.02 -0.01 0.06 -0.04 6.85 6.83 4aiyD1 LEU 17 H 0.09 0.14 -0.98 -0.55 8.37 7.07 4aiyD1 LEU 17 HA -0.34 0.08 0.59 -0.75 4.35 3.93 4aiyD1 LEU 17 HB2 -0.06 0.18 0.16 -0.04 1.64 1.88 4aiyD1 LEU 17 HB3 -0.05 0.03 0.22 -0.04 1.64 1.80 4aiyD1 LEU 17 HG -0.11 -0.01 -0.02 -0.04 1.64 1.46 4aiyD1 LEU 17 HD13 -0.13 -0.01 0.02 -0.04 0.93 0.76 4aiyD1 LEU 17 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 4aiyD1 VAL 18 H -0.07 0.69 0.09 -0.55 8.24 8.40 4aiyD1 VAL 18 HA -0.06 0.00 0.46 -0.75 4.13 3.78 4aiyD1 VAL 18 HB -0.07 0.08 0.19 -0.04 2.12 2.28 4aiyD1 VAL 18 HG13 -0.04 -0.03 -0.06 -0.04 0.97 0.81 4aiyD1 VAL 18 HG23 -0.05 -0.05 0.05 -0.04 0.95 0.86 4aiyD1 CYS 19 H -0.07 0.68 -0.07 -0.55 8.50 8.49 4aiyD1 CYS 19 HA -0.01 -0.03 0.37 -0.75 4.58 4.15 4aiyD1 CYS 19 HB2 0.01 0.05 -0.11 -0.04 2.97 2.88 4aiyD1 CYS 19 HB3 0.06 -0.04 -0.24 -0.04 2.97 2.71 4aiyD1 GLY 20 H -0.09 0.17 -0.86 -0.55 8.43 7.11 4aiyD1 GLY 20 HA2 -0.12 0.06 0.35 -0.51 4.01 3.79 4aiyD1 GLY 20 HA3 -0.05 -0.08 0.45 -0.51 4.01 3.82 4aiyD1 GLU 21 H -0.01 0.14 0.33 -0.55 8.60 8.51 4aiyD1 GLU 21 HA 0.01 0.15 0.75 -0.75 4.29 4.45 4aiyD1 GLU 21 HB2 0.01 -0.02 0.11 -0.04 2.09 2.14 4aiyD1 GLU 21 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 4aiyD1 GLU 21 HG2 -0.01 0.00 -0.00 -0.04 2.34 2.29 4aiyD1 GLU 21 HG3 -0.02 -0.04 -0.08 -0.04 2.34 2.16 4aiyD1 ARG 22 H 0.02 0.28 0.04 -0.55 8.46 8.25 4aiyD1 ARG 22 HA 0.06 -0.05 0.39 -0.75 4.34 3.98 4aiyD1 ARG 22 HB2 0.05 0.03 0.02 -0.04 1.90 1.96 4aiyD1 ARG 22 HB3 0.06 -0.06 0.13 -0.04 1.80 1.89 4aiyD1 ARG 22 HG2 0.03 -0.12 0.13 -0.04 1.67 1.67 4aiyD1 ARG 22 HG3 0.02 0.20 0.19 -0.04 1.67 2.04 4aiyD1 ARG 22 HD2 0.04 -0.02 0.06 -0.04 3.22 3.26 4aiyD1 ARG 22 HD3 0.02 -0.04 0.05 -0.04 3.22 3.21 4aiyD1 GLY 23 H 0.09 0.00 0.13 -0.55 8.43 8.11 4aiyD1 GLY 23 HA2 0.23 0.24 0.69 -0.51 4.01 4.66 4aiyD1 GLY 23 HA3 0.09 -0.04 0.31 -0.51 4.01 3.86 4aiyD1 PHE 24 H -0.14 0.23 0.13 -0.55 8.34 8.01 4aiyD1 PHE 24 HA -0.18 0.09 0.57 -0.75 4.62 4.35 4aiyD1 PHE 24 HB2 -0.24 -0.00 -0.07 -0.04 3.15 2.80 4aiyD1 PHE 24 HB3 -0.08 0.15 -0.37 -0.04 3.06 2.72 4aiyD1 PHE 24 HD2 0.02 0.05 -0.30 -0.04 7.28 7.01 4aiyD1 PHE 24 HE2 -0.03 0.02 -0.04 -0.04 7.38 7.28 4aiyD1 PHE 24 HZ -0.21 0.01 -0.01 -0.04 7.32 7.07 4aiyD1 PHE 25 H -0.92 0.17 0.08 -0.55 8.34 7.13 4aiyD1 PHE 25 HA -0.14 0.15 0.83 -0.75 4.62 4.70 4aiyD1 PHE 25 HB2 -0.02 0.02 -0.06 -0.04 3.15 3.06 4aiyD1 PHE 25 HB3 -0.03 0.02 0.01 -0.04 3.06 3.02 4aiyD1 PHE 25 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.23 4aiyD1 PHE 25 HE2 0.03 0.02 0.02 -0.04 7.38 7.40 4aiyD1 PHE 25 HZ 0.03 0.02 0.02 -0.04 7.32 7.34 4aiyD1 TYR 26 H 0.05 0.22 0.12 -0.55 8.29 8.12 4aiyD1 TYR 26 HA 0.11 0.15 0.82 -0.75 4.56 4.88 4aiyD1 TYR 26 HB2 0.21 0.02 -0.07 -0.04 3.06 3.18 4aiyD1 TYR 26 HB3 -0.01 0.01 0.15 -0.04 2.98 3.08 4aiyD1 TYR 26 HD2 0.07 0.00 -0.14 -0.04 7.15 7.05 4aiyD1 TYR 26 HE2 -0.03 -0.03 -0.07 -0.04 6.85 6.67 4aiyD1 THR 27 H -0.25 0.24 -0.01 -0.55 8.28 7.70 4aiyD1 THR 27 HA -0.04 0.22 0.92 -0.75 4.39 4.74 4aiyD1 THR 27 HB -0.03 0.02 0.08 -0.04 4.32 4.35 4aiyD1 THR 27 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.09 4aiyD1 PRO 28 HA -0.25 0.11 0.42 -0.51 4.44 4.22 4aiyD1 PRO 28 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.20 4aiyD1 PRO 28 HB3 0.05 0.03 0.02 -0.04 2.02 2.07 4aiyD1 PRO 28 HG2 0.04 0.03 0.01 -0.04 2.03 2.07 4aiyD1 PRO 28 HG3 0.18 0.07 -0.01 -0.04 2.03 2.23 4aiyD1 PRO 28 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 4aiyD1 PRO 28 HD3 0.08 0.25 -0.09 -0.04 3.65 3.85 4aiyD1 LYS 29 H -0.04 0.10 -0.29 -0.55 8.42 7.63 4aiyD1 LYS 29 HA -0.01 0.08 0.41 -0.75 4.32 4.05 4aiyD1 LYS 29 HB2 0.00 -0.03 0.11 -0.04 1.87 1.91 4aiyD1 LYS 29 HB3 -0.01 0.01 0.18 -0.04 1.79 1.93 4aiyD1 LYS 29 HG2 0.03 0.01 0.01 -0.04 1.46 1.47 4aiyD1 LYS 29 HG3 0.02 -0.00 0.02 -0.04 1.46 1.46 4aiyD1 LYS 29 HD2 0.01 0.05 -0.21 -0.04 1.69 1.50 4aiyD1 LYS 29 HD3 0.02 0.00 -0.04 -0.04 1.68 1.63 4aiyD1 LYS 29 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 4aiyD1 LYS 29 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 4aiyD1 THR 30 H -0.04 0.57 0.20 -0.55 8.28 8.46 4aiyD1 THR 30 HA -0.03 0.12 0.22 -0.75 4.39 3.94 4aiyD1 THR 30 HB -0.03 -0.02 0.10 -0.04 4.32 4.33 4aiyD1 THR 30 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.18