============================================================================= 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. TRP 10 1.040 4.505 -3.656 0.470 -99.200 -91.000 TRP6 10 1.020 4.989 -1.754 -0.836 -99.200 -91.000 TYR 21 0.840 -0.330 6.877 0.073 -99.200 -91.000 PHE 22 1.000 -1.709 -0.538 -3.328 -99.200 -91.000 HIS 25 0.900 3.076 1.672 7.858 -99.200 -91.000 TRP 32 1.040 1.356 6.190 -6.656 -99.200 -91.000 TRP6 32 1.020 -0.522 7.376 -5.862 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yiuA4 GLY 1 HA2 -0.00 -0.04 0.16 -0.51 4.01 3.62 1yiuA4 GLY 1 HA3 -0.00 -0.15 0.24 -0.51 4.01 3.60 1yiuA4 ALA 2 H 0.00 0.05 0.10 -0.55 8.40 8.01 1yiuA4 ALA 2 HA 0.01 0.32 0.88 -0.75 4.34 4.79 1yiuA4 ALA 2 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 1yiuA4 MET 3 H 0.00 0.08 -0.11 -0.55 8.47 7.90 1yiuA4 MET 3 HA 0.01 0.15 0.85 -0.75 4.52 4.78 1yiuA4 MET 3 HB2 0.01 0.02 0.04 -0.04 2.15 2.18 1yiuA4 MET 3 HB3 0.01 -0.02 0.03 -0.04 2.03 2.01 1yiuA4 MET 3 HG2 0.01 0.05 -0.05 -0.04 2.63 2.59 1yiuA4 MET 3 HG3 0.01 -0.10 -0.05 -0.04 2.56 2.37 1yiuA4 MET 3 HE3 0.00 0.00 -0.01 -0.04 2.10 2.06 1yiuA4 GLY 4 H 0.01 0.03 0.04 -0.55 8.43 7.96 1yiuA4 GLY 4 HA2 0.01 -0.04 0.35 -0.51 4.01 3.83 1yiuA4 GLY 4 HA3 0.01 0.29 0.88 -0.51 4.01 4.67 1yiuA4 PRO 5 HA 0.03 -0.04 0.45 -0.51 4.44 4.37 1yiuA4 PRO 5 HB2 0.03 0.07 -0.05 -0.04 2.28 2.29 1yiuA4 PRO 5 HB3 0.03 0.01 0.10 -0.04 2.02 2.11 1yiuA4 PRO 5 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 1yiuA4 PRO 5 HG3 0.01 0.01 0.09 -0.04 2.03 2.11 1yiuA4 PRO 5 HD2 0.02 0.13 0.19 -0.04 3.68 3.98 1yiuA4 PRO 5 HD3 0.01 0.06 0.14 -0.04 3.65 3.83 1yiuA4 LEU 6 H 0.07 0.01 0.12 -0.55 8.37 8.04 1yiuA4 LEU 6 HA 0.09 0.13 0.42 -0.75 4.35 4.24 1yiuA4 LEU 6 HB2 0.16 0.08 -0.05 -0.04 1.64 1.79 1yiuA4 LEU 6 HB3 0.31 -0.02 -0.21 -0.04 1.64 1.68 1yiuA4 LEU 6 HG 0.22 -0.23 -0.20 -0.04 1.64 1.39 1yiuA4 LEU 6 HD13 0.25 0.02 -0.07 -0.04 0.93 1.09 1yiuA4 LEU 6 HD23 0.09 0.03 -0.01 -0.04 0.89 0.97 1yiuA4 PRO 7 HA 0.11 0.13 0.35 -0.51 4.44 4.52 1yiuA4 PRO 7 HB2 0.45 -0.00 -0.10 -0.04 2.28 2.59 1yiuA4 PRO 7 HB3 0.10 0.08 0.05 -0.04 2.02 2.21 1yiuA4 PRO 7 HG2 -0.14 -0.05 0.03 -0.04 2.03 1.83 1yiuA4 PRO 7 HG3 -0.18 0.06 -0.04 -0.04 2.03 1.83 1yiuA4 PRO 7 HD2 0.04 0.00 0.15 -0.04 3.68 3.83 1yiuA4 PRO 7 HD3 -0.01 0.23 0.04 -0.04 3.65 3.88 1yiuA4 PRO 8 HA 0.05 0.04 0.32 -0.51 4.44 4.35 1yiuA4 PRO 8 HB2 0.05 -0.01 0.21 -0.04 2.28 2.49 1yiuA4 PRO 8 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 1yiuA4 PRO 8 HG2 0.05 0.02 0.10 -0.04 2.03 2.15 1yiuA4 PRO 8 HG3 0.04 0.06 0.11 -0.04 2.03 2.20 1yiuA4 PRO 8 HD2 0.10 0.08 0.15 -0.04 3.68 3.96 1yiuA4 PRO 8 HD3 0.07 0.19 0.18 -0.04 3.65 4.06 1yiuA4 GLY 9 H 0.05 0.24 0.20 -0.55 8.43 8.37 1yiuA4 GLY 9 HA2 -0.05 -0.05 0.41 -0.51 4.01 3.80 1yiuA4 GLY 9 HA3 -0.14 0.13 0.95 -0.51 4.01 4.44 1yiuA4 TRP 10 H 0.25 0.84 0.15 -0.55 7.97 8.66 1yiuA4 TRP 10 HA 0.12 0.40 0.89 -0.75 4.62 5.28 1yiuA4 TRP 10 HB2 0.07 0.06 0.03 -0.04 3.23 3.34 1yiuA4 TRP 10 HB3 0.13 -0.06 0.06 -0.04 3.23 3.32 1yiuA4 TRP 10 HD1 0.03 0.08 -0.15 -0.04 7.22 7.13 1yiuA4 TRP 10 HE1 0.01 -0.00 -0.08 -0.04 10.20 10.09 1yiuA4 TRP 10 HE3 0.14 -0.02 -0.43 -0.04 7.59 7.24 1yiuA4 TRP 10 HZ2 0.01 -0.01 -0.06 -0.04 7.44 7.34 1yiuA4 TRP 10 HZ3 0.07 0.16 -0.07 -0.04 7.13 7.25 1yiuA4 TRP 10 HH2 0.02 -0.06 -0.09 -0.04 7.19 7.02 1yiuA4 GLU 11 H 0.47 0.33 0.36 -0.55 8.60 9.22 1yiuA4 GLU 11 HA 0.16 0.05 0.49 -0.75 4.29 4.24 1yiuA4 GLU 11 HB2 0.20 0.14 -0.13 -0.04 2.09 2.26 1yiuA4 GLU 11 HB3 0.20 -0.06 -0.03 -0.04 1.99 2.06 1yiuA4 GLU 11 HG2 0.01 0.03 -0.19 -0.04 2.34 2.15 1yiuA4 GLU 11 HG3 0.05 0.01 0.10 -0.04 2.34 2.46 1yiuA4 LYS 12 H 0.00 0.17 0.13 -0.55 8.42 8.17 1yiuA4 LYS 12 HA -0.49 0.26 0.96 -0.75 4.32 4.29 1yiuA4 LYS 12 HB2 -0.13 -0.01 0.21 -0.04 1.87 1.90 1yiuA4 LYS 12 HB3 -0.37 0.06 0.03 -0.04 1.79 1.46 1yiuA4 LYS 12 HG2 0.10 -0.01 -0.14 -0.04 1.46 1.38 1yiuA4 LYS 12 HG3 0.06 -0.03 0.03 -0.04 1.46 1.48 1yiuA4 LYS 12 HD2 0.03 0.01 -0.05 -0.04 1.69 1.65 1yiuA4 LYS 12 HD3 0.25 0.03 -0.04 -0.04 1.68 1.88 1yiuA4 LYS 12 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 1yiuA4 LYS 12 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 1yiuA4 ARG 13 H -0.57 0.74 0.36 -0.55 8.46 8.44 1yiuA4 ARG 13 HA -0.28 0.14 0.70 -0.75 4.34 4.14 1yiuA4 ARG 13 HB2 -1.10 -0.00 -0.02 -0.04 1.90 0.74 1yiuA4 ARG 13 HB3 -0.45 0.05 0.03 -0.04 1.80 1.39 1yiuA4 ARG 13 HG2 -0.12 0.02 -0.27 -0.04 1.67 1.25 1yiuA4 ARG 13 HG3 -0.10 -0.02 -0.14 -0.04 1.67 1.37 1yiuA4 ARG 13 HD2 -0.06 0.02 -0.01 -0.04 3.22 3.13 1yiuA4 ARG 13 HD3 0.02 -0.00 -0.07 -0.04 3.22 3.13 1yiuA4 THR 14 H -0.25 0.12 0.18 -0.55 8.28 7.78 1yiuA4 THR 14 HA -0.20 0.31 0.93 -0.75 4.39 4.68 1yiuA4 THR 14 HB -0.03 0.09 0.03 -0.04 4.32 4.37 1yiuA4 THR 14 HG23 -0.08 0.02 -0.02 -0.04 1.22 1.10 1yiuA4 ASP 15 H 0.05 0.78 0.08 -0.55 8.40 8.77 1yiuA4 ASP 15 HA 0.39 0.20 0.58 -0.75 4.63 5.04 1yiuA4 ASP 15 HB2 0.46 0.09 -0.18 -0.04 2.71 3.04 1yiuA4 ASP 15 HB3 0.29 -0.17 -0.09 -0.04 2.70 2.70 1yiuA4 SER 16 H 0.15 0.16 0.13 -0.55 8.46 8.36 1yiuA4 SER 16 HA 0.07 0.16 0.39 -0.75 4.49 4.36 1yiuA4 SER 16 HB2 0.05 0.06 0.06 -0.04 3.95 4.08 1yiuA4 SER 16 HB3 0.06 0.05 0.12 -0.04 3.93 4.11 1yiuA4 ASN 17 H 0.14 0.00 -0.19 -0.55 8.53 7.93 1yiuA4 ASN 17 HA 0.05 0.23 0.55 -0.75 4.76 4.84 1yiuA4 ASN 17 HB2 0.07 -0.01 0.04 -0.04 2.88 2.95 1yiuA4 ASN 17 HB3 0.10 -0.06 0.02 -0.04 2.79 2.81 1yiuA4 ASN 17 HD21 0.02 -0.03 0.01 -0.04 7.03 7.00 1yiuA4 ASN 17 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 1yiuA4 GLY 18 H 0.08 0.31 -0.82 -0.55 8.43 7.46 1yiuA4 GLY 18 HA2 0.04 0.10 0.28 -0.51 4.01 3.91 1yiuA4 GLY 18 HA3 0.04 0.11 0.43 -0.51 4.01 4.09 1yiuA4 ARG 19 H 0.15 -0.14 -0.56 -0.55 8.46 7.37 1yiuA4 ARG 19 HA 0.13 0.18 0.49 -0.75 4.34 4.39 1yiuA4 ARG 19 HB2 0.52 -0.10 -0.07 -0.04 1.90 2.21 1yiuA4 ARG 19 HB3 0.42 0.02 0.11 -0.04 1.80 2.32 1yiuA4 ARG 19 HG2 0.10 0.08 -0.03 -0.04 1.67 1.77 1yiuA4 ARG 19 HG3 0.13 -0.02 -0.20 -0.04 1.67 1.55 1yiuA4 ARG 19 HD2 -0.00 0.04 -0.03 -0.04 3.22 3.19 1yiuA4 ARG 19 HD3 -0.03 0.05 -0.02 -0.04 3.22 3.18 1yiuA4 VAL 20 H 0.27 0.20 0.14 -0.55 8.24 8.30 1yiuA4 VAL 20 HA -0.21 0.29 1.05 -0.75 4.13 4.51 1yiuA4 VAL 20 HB -0.30 0.05 -0.06 -0.04 2.12 1.78 1yiuA4 VAL 20 HG13 -0.09 0.01 -0.21 -0.04 0.97 0.63 1yiuA4 VAL 20 HG23 0.02 -0.02 0.05 -0.04 0.95 0.96 1yiuA4 TYR 21 H -0.78 0.56 0.20 -0.55 8.29 7.72 1yiuA4 TYR 21 HA -0.49 0.20 1.00 -0.75 4.56 4.52 1yiuA4 TYR 21 HB2 -1.02 0.19 0.03 -0.04 3.06 2.22 1yiuA4 TYR 21 HB3 -2.08 -0.08 -0.12 -0.04 2.98 0.67 1yiuA4 TYR 21 HD2 -0.32 -0.03 -0.41 -0.04 7.15 6.35 1yiuA4 TYR 21 HE2 -0.13 -0.02 -0.24 -0.04 6.85 6.43 1yiuA4 PHE 22 H 0.12 0.79 0.27 -0.55 8.34 8.97 1yiuA4 PHE 22 HA 0.08 0.39 1.19 -0.75 4.62 5.53 1yiuA4 PHE 22 HB2 0.01 -0.09 0.04 -0.04 3.15 3.06 1yiuA4 PHE 22 HB3 0.11 -0.03 0.02 -0.04 3.06 3.12 1yiuA4 PHE 22 HD2 -0.02 -0.07 -0.27 -0.04 7.28 6.87 1yiuA4 PHE 22 HE2 0.01 0.09 -0.19 -0.04 7.38 7.24 1yiuA4 PHE 22 HZ -0.01 0.01 -0.13 -0.04 7.32 7.15 1yiuA4 VAL 23 H 0.23 0.61 0.40 -0.55 8.24 8.94 1yiuA4 VAL 23 HA 0.13 0.21 0.90 -0.75 4.13 4.61 1yiuA4 VAL 23 HB 0.24 -0.02 -0.02 -0.04 2.12 2.27 1yiuA4 VAL 23 HG13 -0.03 0.00 -0.08 -0.04 0.97 0.81 1yiuA4 VAL 23 HG23 -0.15 0.00 -0.13 -0.04 0.95 0.64 1yiuA4 ASN 24 H -0.26 0.53 0.32 -0.55 8.53 8.58 1yiuA4 ASN 24 HA -0.49 0.49 1.05 -0.75 4.76 5.05 1yiuA4 ASN 24 HB2 -2.12 0.11 0.02 -0.04 2.88 0.85 1yiuA4 ASN 24 HB3 -0.63 -0.34 0.25 -0.04 2.79 2.03 1yiuA4 ASN 24 HD21 -2.60 0.08 -0.16 -0.04 7.03 4.31 1yiuA4 ASN 24 HD22 -0.63 0.08 -0.04 -0.04 7.74 7.11 1yiuA4 HIS 25 H 0.03 0.96 0.32 -0.55 8.41 9.17 1yiuA4 HIS 25 HA -0.10 0.10 0.43 -0.75 4.63 4.30 1yiuA4 HIS 25 HB2 -0.08 0.01 0.10 -0.04 3.26 3.25 1yiuA4 HIS 25 HB3 -0.06 0.01 0.08 -0.04 3.20 3.18 1yiuA4 HIS 25 HD2 -0.05 0.27 -0.12 -0.04 6.97 7.03 1yiuA4 HIS 25 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.63 1yiuA4 ASN 26 H -0.14 0.04 -0.11 -0.55 8.53 7.77 1yiuA4 ASN 26 HA -0.04 0.18 0.54 -0.75 4.76 4.68 1yiuA4 ASN 26 HB2 -0.14 -0.08 0.18 -0.04 2.88 2.80 1yiuA4 ASN 26 HB3 -0.07 0.06 0.01 -0.04 2.79 2.75 1yiuA4 ASN 26 HD21 -0.07 0.07 0.09 -0.04 7.03 7.08 1yiuA4 ASN 26 HD22 -0.04 -0.00 -0.08 -0.04 7.74 7.58 1yiuA4 THR 27 H -0.18 0.03 -0.00 -0.55 8.28 7.58 1yiuA4 THR 27 HA -0.07 0.22 0.61 -0.75 4.39 4.40 1yiuA4 THR 27 HB -0.07 -0.00 0.01 -0.04 4.32 4.21 1yiuA4 THR 27 HG23 -0.16 -0.02 -0.13 -0.04 1.22 0.87 1yiuA4 ARG 28 H -0.16 -0.05 -0.49 -0.55 8.46 7.20 1yiuA4 ARG 28 HA -0.16 0.30 0.36 -0.75 4.34 4.08 1yiuA4 ARG 28 HB2 -0.07 0.18 -0.10 -0.04 1.90 1.88 1yiuA4 ARG 28 HB3 -0.08 -0.07 0.12 -0.04 1.80 1.73 1yiuA4 ARG 28 HG2 -0.07 0.09 -0.32 -0.04 1.67 1.33 1yiuA4 ARG 28 HG3 -0.06 -0.04 -0.09 -0.04 1.67 1.45 1yiuA4 ARG 28 HD2 -0.09 -0.07 -0.02 -0.04 3.22 3.00 1yiuA4 ARG 28 HD3 -0.13 0.07 0.02 -0.04 3.22 3.15 1yiuA4 ILE 29 H -0.27 0.14 0.17 -0.55 8.25 7.75 1yiuA4 ILE 29 HA -0.05 0.22 0.93 -0.75 4.18 4.53 1yiuA4 ILE 29 HB -0.26 -0.08 0.05 -0.04 1.89 1.56 1yiuA4 ILE 29 HG12 -0.10 -0.04 -0.54 -0.04 1.49 0.77 1yiuA4 ILE 29 HG13 0.00 -0.02 -0.11 -0.04 1.21 1.04 1yiuA4 ILE 29 HG23 0.19 -0.00 -0.19 -0.04 0.93 0.89 1yiuA4 ILE 29 HD13 0.00 0.07 -0.03 -0.04 0.88 0.88 1yiuA4 THR 30 H -0.01 0.22 0.08 -0.55 8.28 8.02 1yiuA4 THR 30 HA 0.02 0.26 1.05 -0.75 4.39 4.96 1yiuA4 THR 30 HB -0.12 -0.01 0.19 -0.04 4.32 4.34 1yiuA4 THR 30 HG23 -0.57 -0.00 -0.12 -0.04 1.22 0.48 1yiuA4 GLN 31 H 0.35 0.65 0.22 -0.55 8.47 9.15 1yiuA4 GLN 31 HA 0.19 0.18 0.87 -0.75 4.36 4.84 1yiuA4 GLN 31 HB2 0.26 0.15 0.11 -0.04 2.15 2.63 1yiuA4 GLN 31 HB3 0.11 -0.23 0.20 -0.04 2.02 2.05 1yiuA4 GLN 31 HG2 0.21 0.03 -0.03 -0.04 2.40 2.56 1yiuA4 GLN 31 HG3 0.47 -0.01 -0.14 -0.04 2.39 2.67 1yiuA4 GLN 31 HE21 0.09 0.02 -0.02 -0.04 6.97 7.01 1yiuA4 GLN 31 HE22 0.15 0.00 -0.02 -0.04 7.69 7.78 1yiuA4 TRP 32 H 0.35 0.13 0.20 -0.55 7.97 8.11 1yiuA4 TRP 32 HA 0.39 0.16 0.97 -0.75 4.62 5.38 1yiuA4 TRP 32 HB2 0.10 -0.01 0.07 -0.04 3.23 3.35 1yiuA4 TRP 32 HB3 0.15 0.05 0.19 -0.04 3.23 3.58 1yiuA4 TRP 32 HD1 0.08 -0.01 -0.07 -0.04 7.22 7.18 1yiuA4 TRP 32 HE1 0.02 0.03 -0.07 -0.04 10.20 10.14 1yiuA4 TRP 32 HE3 0.13 0.15 0.07 -0.04 7.59 7.90 1yiuA4 TRP 32 HZ2 0.00 -0.01 -0.07 -0.04 7.44 7.32 1yiuA4 TRP 32 HZ3 0.11 -0.14 -0.18 -0.04 7.13 6.88 1yiuA4 TRP 32 HH2 0.11 -0.12 -0.11 -0.04 7.19 7.02 1yiuA4 GLU 33 H 0.08 -0.03 0.08 -0.55 8.60 8.18 1yiuA4 GLU 33 HA -0.08 0.17 0.80 -0.75 4.29 4.42 1yiuA4 GLU 33 HB2 -0.17 -0.04 0.05 -0.04 2.09 1.90 1yiuA4 GLU 33 HB3 -0.18 0.10 -0.06 -0.04 1.99 1.81 1yiuA4 GLU 33 HG2 0.08 -0.15 -0.04 -0.04 2.34 2.18 1yiuA4 GLU 33 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.31 1yiuA4 ASP 34 H -0.38 0.16 0.10 -0.55 8.40 7.73 1yiuA4 ASP 34 HA -1.70 0.16 0.59 -0.75 4.63 2.92 1yiuA4 ASP 34 HB2 -0.23 0.03 0.05 -0.04 2.71 2.52 1yiuA4 ASP 34 HB3 -0.22 0.01 0.10 -0.04 2.70 2.54 1yiuA4 PRO 35 HA -0.37 0.07 0.35 -0.51 4.44 3.98 1yiuA4 PRO 35 HB2 -0.45 0.05 -0.03 -0.04 2.28 1.81 1yiuA4 PRO 35 HB3 -0.64 0.01 0.07 -0.04 2.02 1.41 1yiuA4 PRO 35 HG2 -1.19 0.01 0.04 -0.04 2.03 0.85 1yiuA4 PRO 35 HG3 -1.41 0.07 0.03 -0.04 2.03 0.68 1yiuA4 PRO 35 HD2 -0.43 0.10 0.16 -0.04 3.68 3.47 1yiuA4 PRO 35 HD3 -1.14 0.27 0.35 -0.04 3.65 3.09 1yiuA4 ARG 36 H -0.22 0.06 -0.43 -0.55 8.46 7.32 1yiuA4 ARG 36 HA -0.08 0.10 0.20 -0.75 4.34 3.80 1yiuA4 ARG 36 HB2 -0.05 -0.01 0.07 -0.04 1.90 1.87 1yiuA4 ARG 36 HB3 -0.03 0.15 0.04 -0.04 1.80 1.92 1yiuA4 ARG 36 HG2 -0.02 0.06 -0.06 -0.04 1.67 1.61 1yiuA4 ARG 36 HG3 -0.10 -0.18 -0.00 -0.04 1.67 1.34 1yiuA4 ARG 36 HD2 0.03 0.28 -0.22 -0.04 3.22 3.27 1yiuA4 ARG 36 HD3 0.07 -0.15 -0.12 -0.04 3.22 2.98 1yiuA4 SER 37 H -0.10 0.50 -0.22 -0.55 8.46 8.09 1yiuA4 SER 37 HA -0.04 0.31 0.64 -0.75 4.49 4.64 1yiuA4 SER 37 HB2 -0.08 -0.01 -0.04 -0.04 3.95 3.79 1yiuA4 SER 37 HB3 -0.05 -0.03 0.04 -0.04 3.93 3.85