============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 13 0.840 -4.592 -5.031 4.512 -99.200 -91.000 TRP 14 1.040 -0.470 1.608 6.348 -99.200 -91.000 TRP6 14 1.020 0.118 3.107 8.071 -99.200 -91.000 PHE 15 1.000 -6.910 -3.561 8.599 -99.200 -91.000 TYR 16 0.840 -12.194 0.293 5.486 -99.200 -91.000 TYR 26 0.840 4.482 3.255 3.031 -99.200 -91.000 TYR 32 0.840 -5.361 -6.645 0.575 -99.200 -91.000 PHE 33 1.000 -9.084 -8.120 -1.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wxnA13 GLY 1 HA2 -0.07 -0.00 0.13 -0.51 4.01 3.56 1wxnA13 GLY 1 HA3 -0.10 -0.07 0.15 -0.51 4.01 3.49 1wxnA13 THR 2 H -0.20 0.11 0.04 -0.55 8.28 7.68 1wxnA13 THR 2 HA -0.05 0.14 0.68 -0.75 4.39 4.40 1wxnA13 THR 2 HB -0.73 -0.01 0.16 -0.04 4.32 3.70 1wxnA13 THR 2 HG23 -0.09 -0.00 0.03 -0.04 1.22 1.11 1wxnA13 ALA 3 H -0.02 0.47 0.12 -0.55 8.40 8.43 1wxnA13 ALA 3 HA -0.01 0.29 0.49 -0.75 4.34 4.35 1wxnA13 ALA 3 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.43 1wxnA13 CYS 4 H -0.01 0.69 0.28 -0.55 8.50 8.90 1wxnA13 CYS 4 HA -0.07 0.12 0.47 -0.75 4.58 4.35 1wxnA13 CYS 4 HB2 -0.21 -0.01 0.00 -0.04 2.97 2.72 1wxnA13 CYS 4 HB3 -0.46 0.10 -0.14 -0.04 2.97 2.42 1wxnA13 SER 5 H 0.00 0.21 0.11 -0.55 8.46 8.23 1wxnA13 SER 5 HA 0.01 0.16 1.01 -0.75 4.49 4.92 1wxnA13 SER 5 HB2 0.01 -0.03 -0.19 -0.04 3.95 3.70 1wxnA13 SER 5 HB3 0.02 -0.05 -0.02 -0.04 3.93 3.84 1wxnA13 CYS 6 H 0.01 0.81 0.03 -0.55 8.50 8.80 1wxnA13 CYS 6 HA -0.00 0.13 0.85 -0.75 4.58 4.81 1wxnA13 CYS 6 HB2 0.01 -0.01 0.15 -0.04 2.97 3.08 1wxnA13 CYS 6 HB3 -0.00 -0.01 0.04 -0.04 2.97 2.96 1wxnA13 GLY 7 H 0.00 0.21 -0.09 -0.55 8.43 8.00 1wxnA13 GLY 7 HA2 0.00 0.04 0.32 -0.51 4.01 3.87 1wxnA13 GLY 7 HA3 0.00 0.01 0.44 -0.51 4.01 3.95 1wxnA13 ASN 8 H 0.01 0.15 0.35 -0.55 8.53 8.48 1wxnA13 ASN 8 HA 0.01 0.14 0.71 -0.75 4.76 4.86 1wxnA13 ASN 8 HB2 0.01 -0.03 0.09 -0.04 2.88 2.90 1wxnA13 ASN 8 HB3 0.01 -0.00 0.14 -0.04 2.79 2.90 1wxnA13 ASN 8 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 1wxnA13 ASN 8 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.69 1wxnA13 SER 9 H 0.01 0.23 0.13 -0.55 8.46 8.28 1wxnA13 SER 9 HA 0.02 0.22 0.37 -0.75 4.49 4.35 1wxnA13 SER 9 HB2 0.02 -0.06 0.14 -0.04 3.95 4.01 1wxnA13 SER 9 HB3 0.03 0.10 -0.10 -0.04 3.93 3.92 1wxnA13 LYS 10 H 0.03 0.30 -0.16 -0.55 8.42 8.04 1wxnA13 LYS 10 HA 0.02 0.17 0.91 -0.75 4.32 4.68 1wxnA13 LYS 10 HB2 0.02 0.04 -0.04 -0.04 1.87 1.85 1wxnA13 LYS 10 HB3 0.02 0.12 -0.26 -0.04 1.79 1.63 1wxnA13 LYS 10 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 1wxnA13 LYS 10 HG3 0.03 -0.19 -0.31 -0.04 1.46 0.95 1wxnA13 LYS 10 HD2 0.02 0.05 -0.09 -0.04 1.69 1.62 1wxnA13 LYS 10 HD3 0.02 0.10 -0.13 -0.04 1.68 1.62 1wxnA13 LYS 10 HE2 0.02 -0.02 -0.12 -0.04 2.99 2.83 1wxnA13 LYS 10 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 1wxnA13 GLY 11 H 0.03 0.81 0.25 -0.55 8.43 8.97 1wxnA13 GLY 11 HA2 0.09 -0.06 0.56 -0.51 4.01 4.09 1wxnA13 GLY 11 HA3 0.12 0.19 0.62 -0.51 4.01 4.42 1wxnA13 ILE 12 H 0.12 0.51 0.29 -0.55 8.25 8.62 1wxnA13 ILE 12 HA -0.02 0.28 0.82 -0.75 4.18 4.51 1wxnA13 ILE 12 HB 0.17 -0.02 0.09 -0.04 1.89 2.08 1wxnA13 ILE 12 HG12 0.09 -0.13 -0.23 -0.04 1.49 1.18 1wxnA13 ILE 12 HG13 -0.00 0.02 -0.08 -0.04 1.21 1.10 1wxnA13 ILE 12 HG23 -0.35 0.00 -0.15 -0.04 0.93 0.40 1wxnA13 ILE 12 HD13 -0.04 0.03 -0.38 -0.04 0.88 0.45 1wxnA13 TYR 13 H -0.08 0.81 0.25 -0.55 8.29 8.73 1wxnA13 TYR 13 HA -0.00 0.22 1.12 -0.75 4.56 5.14 1wxnA13 TYR 13 HB2 -0.22 -0.07 -0.37 -0.04 3.06 2.35 1wxnA13 TYR 13 HB3 -0.42 -0.03 -0.10 -0.04 2.98 2.39 1wxnA13 TYR 13 HD2 -0.41 0.12 -0.40 -0.04 7.15 6.42 1wxnA13 TYR 13 HE2 -0.38 0.01 -0.19 -0.04 6.85 6.25 1wxnA13 TRP 14 H 0.27 0.74 0.28 -0.55 7.97 8.72 1wxnA13 TRP 14 HA -0.32 0.14 0.74 -0.75 4.62 4.43 1wxnA13 TRP 14 HB2 -0.11 -0.04 0.14 -0.04 3.23 3.18 1wxnA13 TRP 14 HB3 -0.06 0.06 -0.02 -0.04 3.23 3.17 1wxnA13 TRP 14 HD1 -0.23 0.11 -0.13 -0.04 7.22 6.93 1wxnA13 TRP 14 HE1 -0.18 -0.00 0.01 -0.04 10.20 9.98 1wxnA13 TRP 14 HE3 -0.00 0.03 0.00 -0.04 7.59 7.58 1wxnA13 TRP 14 HZ2 0.10 -0.02 0.02 -0.04 7.44 7.50 1wxnA13 TRP 14 HZ3 0.02 0.01 0.02 -0.04 7.13 7.13 1wxnA13 TRP 14 HH2 0.05 -0.01 0.02 -0.04 7.19 7.20 1wxnA13 PHE 15 H 0.12 0.16 0.11 -0.55 8.34 8.17 1wxnA13 PHE 15 HA 0.02 0.20 0.44 -0.75 4.62 4.53 1wxnA13 PHE 15 HB2 0.07 -0.02 0.20 -0.04 3.15 3.35 1wxnA13 PHE 15 HB3 0.22 0.06 0.05 -0.04 3.06 3.36 1wxnA13 PHE 15 HD2 -0.01 0.04 0.04 -0.04 7.28 7.31 1wxnA13 PHE 15 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.29 1wxnA13 PHE 15 HZ -0.03 -0.00 -0.02 -0.04 7.32 7.23 1wxnA13 TYR 16 H -0.13 0.35 0.55 -0.55 8.29 8.51 1wxnA13 TYR 16 HA 0.12 -0.01 0.32 -0.75 4.56 4.23 1wxnA13 TYR 16 HB2 0.14 0.11 -0.09 -0.04 3.06 3.18 1wxnA13 TYR 16 HB3 0.10 -0.02 0.10 -0.04 2.98 3.12 1wxnA13 TYR 16 HD2 0.16 -0.03 -0.10 -0.04 7.15 7.13 1wxnA13 TYR 16 HE2 0.14 -0.02 -0.00 -0.04 6.85 6.93 1wxnA13 ARG 17 H 0.11 0.05 -0.05 -0.55 8.46 8.01 1wxnA13 ARG 17 HA 0.11 0.29 0.93 -0.75 4.34 4.91 1wxnA13 ARG 17 HB2 -0.01 -0.10 0.01 -0.04 1.90 1.76 1wxnA13 ARG 17 HB3 -0.04 0.14 0.00 -0.04 1.80 1.86 1wxnA13 ARG 17 HG2 0.27 -0.07 -0.54 -0.04 1.67 1.28 1wxnA13 ARG 17 HG3 0.21 -0.04 -0.07 -0.04 1.67 1.73 1wxnA13 ARG 17 HD2 0.14 -0.02 0.01 -0.04 3.22 3.32 1wxnA13 ARG 17 HD3 0.19 0.20 -0.06 -0.04 3.22 3.50 1wxnA13 PRO 18 HA 0.04 0.05 0.22 -0.51 4.44 4.23 1wxnA13 PRO 18 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 1wxnA13 PRO 18 HB3 0.04 0.02 0.08 -0.04 2.02 2.11 1wxnA13 PRO 18 HG2 0.01 0.03 0.03 -0.04 2.03 2.06 1wxnA13 PRO 18 HG3 0.03 0.04 0.06 -0.04 2.03 2.13 1wxnA13 PRO 18 HD2 0.05 0.11 0.24 -0.04 3.68 4.04 1wxnA13 PRO 18 HD3 0.08 0.23 0.12 -0.04 3.65 4.03 1wxnA13 SER 19 H -0.03 0.15 -0.61 -0.55 8.46 7.43 1wxnA13 SER 19 HA -0.05 0.09 0.43 -0.75 4.49 4.21 1wxnA13 SER 19 HB2 -0.03 0.12 -0.22 -0.04 3.95 3.78 1wxnA13 SER 19 HB3 -0.04 -0.05 -0.15 -0.04 3.93 3.65 1wxnA13 CYS 20 H -0.10 0.16 0.02 -0.55 8.50 8.03 1wxnA13 CYS 20 HA -0.37 0.15 0.61 -0.75 4.58 4.22 1wxnA13 CYS 20 HB2 -0.22 -0.01 -0.03 -0.04 2.97 2.67 1wxnA13 CYS 20 HB3 -0.14 -0.00 0.04 -0.04 2.97 2.83 1wxnA13 PRO 21 HA -0.09 0.06 0.37 -0.51 4.44 4.28 1wxnA13 PRO 21 HB2 -0.11 -0.03 0.00 -0.04 2.28 2.11 1wxnA13 PRO 21 HB3 -0.13 0.08 0.07 -0.04 2.02 1.99 1wxnA13 PRO 21 HG2 -0.60 -0.05 0.16 -0.04 2.03 1.51 1wxnA13 PRO 21 HG3 -0.48 0.08 0.11 -0.04 2.03 1.69 1wxnA13 PRO 21 HD2 -0.83 0.04 0.24 -0.04 3.68 3.08 1wxnA13 PRO 21 HD3 -0.41 0.38 0.32 -0.04 3.65 3.90 1wxnA13 THR 22 H -0.03 0.21 0.12 -0.55 8.28 8.04 1wxnA13 THR 22 HA 0.07 0.05 0.27 -0.75 4.39 4.02 1wxnA13 THR 22 HB 0.00 0.09 0.07 -0.04 4.32 4.44 1wxnA13 THR 22 HG23 -0.02 0.01 0.08 -0.04 1.22 1.25 1wxnA13 ASP 23 H 0.01 0.60 -0.11 -0.55 8.40 8.36 1wxnA13 ASP 23 HA -0.04 0.17 0.67 -0.75 4.63 4.67 1wxnA13 ASP 23 HB2 0.03 -0.01 0.09 -0.04 2.71 2.78 1wxnA13 ASP 23 HB3 0.00 0.03 0.01 -0.04 2.70 2.70 1wxnA13 ARG 24 H -0.48 0.13 0.05 -0.55 8.46 7.62 1wxnA13 ARG 24 HA -0.23 0.24 0.62 -0.75 4.34 4.23 1wxnA13 ARG 24 HB2 -0.88 -0.02 0.11 -0.04 1.90 1.07 1wxnA13 ARG 24 HB3 -0.50 -0.00 0.17 -0.04 1.80 1.42 1wxnA13 ARG 24 HG2 0.03 0.00 0.02 -0.04 1.67 1.68 1wxnA13 ARG 24 HG3 -0.08 0.05 0.02 -0.04 1.67 1.62 1wxnA13 ARG 24 HD2 0.03 0.04 -0.07 -0.04 3.22 3.18 1wxnA13 ARG 24 HD3 -0.06 0.03 -0.45 -0.04 3.22 2.69 1wxnA13 GLY 25 H -0.24 0.21 -0.75 -0.55 8.43 7.10 1wxnA13 GLY 25 HA2 -0.11 0.07 0.16 -0.51 4.01 3.63 1wxnA13 GLY 25 HA3 -0.12 0.05 0.15 -0.51 4.01 3.58 1wxnA13 TYR 26 H -0.47 -0.10 -0.57 -0.55 8.29 6.60 1wxnA13 TYR 26 HA -0.00 -0.02 0.15 -0.75 4.56 3.93 1wxnA13 TYR 26 HB2 -0.06 0.02 -0.24 -0.04 3.06 2.73 1wxnA13 TYR 26 HB3 -0.03 -0.06 -0.41 -0.04 2.98 2.44 1wxnA13 TYR 26 HD2 -0.04 0.02 -0.23 -0.04 7.15 6.86 1wxnA13 TYR 26 HE2 -0.03 0.12 0.10 -0.04 6.85 7.01 1wxnA13 THR 27 H 0.11 0.17 0.09 -0.55 8.28 8.10 1wxnA13 THR 27 HA 0.03 0.13 0.60 -0.75 4.39 4.40 1wxnA13 THR 27 HB 0.03 0.09 0.34 -0.04 4.32 4.73 1wxnA13 THR 27 HG23 0.01 -0.02 0.02 -0.04 1.22 1.19 1wxnA13 GLY 28 H 0.05 0.71 0.27 -0.55 8.43 8.91 1wxnA13 GLY 28 HA2 0.01 0.17 0.91 -0.51 4.01 4.59 1wxnA13 GLY 28 HA3 0.01 -0.00 0.34 -0.51 4.01 3.84 1wxnA13 SER 29 H -0.01 0.24 0.02 -0.55 8.46 8.16 1wxnA13 SER 29 HA -0.07 0.25 0.81 -0.75 4.49 4.72 1wxnA13 SER 29 HB2 -0.04 0.01 0.15 -0.04 3.95 4.03 1wxnA13 SER 29 HB3 -0.08 -0.02 -0.04 -0.04 3.93 3.75 1wxnA13 CYS 30 H -0.04 0.69 0.09 -0.55 8.50 8.70 1wxnA13 CYS 30 HA -0.04 0.14 0.68 -0.75 4.58 4.60 1wxnA13 CYS 30 HB2 -0.03 -0.03 -0.05 -0.04 2.97 2.82 1wxnA13 CYS 30 HB3 -0.05 0.03 -0.03 -0.04 2.97 2.87 1wxnA13 ARG 31 H -0.06 0.16 0.11 -0.55 8.46 8.12 1wxnA13 ARG 31 HA -0.05 0.16 0.88 -0.75 4.34 4.59 1wxnA13 ARG 31 HB2 -0.05 -0.04 0.16 -0.04 1.90 1.93 1wxnA13 ARG 31 HB3 -0.08 0.00 0.13 -0.04 1.80 1.81 1wxnA13 ARG 31 HG2 -0.02 -0.02 -0.04 -0.04 1.67 1.55 1wxnA13 ARG 31 HG3 -0.02 -0.03 -0.01 -0.04 1.67 1.57 1wxnA13 ARG 31 HD2 -0.04 0.28 0.07 -0.04 3.22 3.50 1wxnA13 ARG 31 HD3 -0.01 -0.09 -0.09 -0.04 3.22 2.99 1wxnA13 TYR 32 H -0.00 0.35 0.32 -0.55 8.29 8.40 1wxnA13 TYR 32 HA -0.52 0.12 0.60 -0.75 4.56 4.01 1wxnA13 TYR 32 HB2 -0.27 -0.00 -0.04 -0.04 3.06 2.71 1wxnA13 TYR 32 HB3 -0.33 -0.06 -0.19 -0.04 2.98 2.36 1wxnA13 TYR 32 HD2 -0.62 -0.09 -0.09 -0.04 7.15 6.30 1wxnA13 TYR 32 HE2 -0.26 0.03 -0.00 -0.04 6.85 6.58 1wxnA13 PHE 33 H -1.80 0.15 0.12 -0.55 8.34 6.25 1wxnA13 PHE 33 HA -0.20 0.11 0.22 -0.75 4.62 4.00 1wxnA13 PHE 33 HB2 -0.30 -0.03 0.07 -0.04 3.15 2.85 1wxnA13 PHE 33 HB3 -0.16 0.04 0.06 -0.04 3.06 2.96 1wxnA13 PHE 33 HD2 -0.56 0.01 0.05 -0.04 7.28 6.74 1wxnA13 PHE 33 HE2 -0.28 0.02 0.03 -0.04 7.38 7.11 1wxnA13 PHE 33 HZ -0.20 0.01 0.03 -0.04 7.32 7.12 1wxnA13 LEU 34 H 0.11 0.01 -0.36 -0.55 8.37 7.57 1wxnA13 LEU 34 HA -0.13 0.24 0.82 -0.75 4.35 4.53 1wxnA13 LEU 34 HB2 0.40 -0.02 -0.07 -0.04 1.64 1.92 1wxnA13 LEU 34 HB3 0.34 -0.00 0.12 -0.04 1.64 2.05 1wxnA13 LEU 34 HG 0.39 0.02 -0.04 -0.04 1.64 1.96 1wxnA13 LEU 34 HD13 0.21 0.05 -0.16 -0.04 0.93 0.99 1wxnA13 LEU 34 HD23 0.24 -0.01 -0.11 -0.04 0.89 0.97 1wxnA13 GLY 35 H -0.04 0.52 -0.26 -0.55 8.43 8.10 1wxnA13 GLY 35 HA2 -0.15 0.01 0.34 -0.51 4.01 3.69 1wxnA13 GLY 35 HA3 -0.04 0.29 0.82 -0.51 4.01 4.58 1wxnA13 THR 36 H 0.07 0.55 0.28 -0.55 8.28 8.63 1wxnA13 THR 36 HA -0.01 0.22 0.71 -0.75 4.39 4.56 1wxnA13 THR 36 HB -0.09 -0.07 0.16 -0.04 4.32 4.27 1wxnA13 THR 36 HG23 -0.11 0.00 -0.21 -0.04 1.22 0.86 1wxnA13 CYS 37 H 0.00 0.77 0.36 -0.55 8.50 9.08 1wxnA13 CYS 37 HA 0.05 0.03 0.51 -0.75 4.58 4.42 1wxnA13 CYS 37 HB2 0.02 -0.06 -0.04 -0.04 2.97 2.84 1wxnA13 CYS 37 HB3 -0.01 -0.02 0.11 -0.04 2.97 3.01 1wxnA13 CYS 38 H -0.02 0.61 0.34 -0.55 8.50 8.88 1wxnA13 CYS 38 HA -0.19 0.12 0.67 -0.75 4.58 4.43 1wxnA13 CYS 38 HB2 -0.63 0.12 0.28 -0.04 2.97 2.70 1wxnA13 CYS 38 HB3 -1.58 -0.07 -0.02 -0.04 2.97 1.25 1wxnA13 THR 39 H 0.01 0.85 0.17 -0.55 8.28 8.76 1wxnA13 THR 39 HA 0.10 0.13 0.45 -0.75 4.39 4.31 1wxnA13 THR 39 HB 0.04 -0.07 -0.71 -0.04 4.32 3.54 1wxnA13 THR 39 HG23 0.01 -0.01 -0.53 -0.04 1.22 0.65 1wxnA13 PRO 40 HA 0.06 0.06 0.95 -0.51 4.44 5.00 1wxnA13 PRO 40 HB2 0.02 0.07 0.13 -0.04 2.28 2.46 1wxnA13 PRO 40 HB3 0.01 0.23 0.01 -0.04 2.02 2.24 1wxnA13 PRO 40 HG2 0.09 -0.00 0.18 -0.04 2.03 2.26 1wxnA13 PRO 40 HG3 0.14 0.11 0.00 -0.04 2.03 2.24 1wxnA13 PRO 40 HD2 0.14 0.28 0.45 -0.04 3.68 4.51 1wxnA13 PRO 40 HD3 0.37 0.29 0.11 -0.04 3.65 4.38 1wxnA13 ALA 41 H 0.05 0.05 0.28 -0.55 8.40 8.23 1wxnA13 ALA 41 HA 0.03 -0.05 0.58 -0.75 4.34 4.14 1wxnA13 ALA 41 HB3 0.01 0.06 0.05 -0.04 1.41 1.49 1wxnA13 ASP 42 H 0.06 0.37 0.30 -0.55 8.40 8.58 1wxnA13 ASP 42 HA 0.03 0.19 0.36 -0.75 4.63 4.45 1wxnA13 ASP 42 HB2 0.06 -0.03 0.11 -0.04 2.71 2.82 1wxnA13 ASP 42 HB3 0.08 -0.00 0.16 -0.04 2.70 2.89