============================================================================= 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 -4.406 -4.817 5.069 -99.200 -91.000 TRP 14 1.040 -0.048 1.614 6.196 -99.200 -91.000 TRP6 14 1.020 0.660 2.633 8.203 -99.200 -91.000 PHE 15 1.000 -7.324 -2.631 8.672 -99.200 -91.000 TYR 16 0.840 -11.368 2.040 7.245 -99.200 -91.000 TYR 26 0.840 4.561 2.196 3.549 -99.200 -91.000 TYR 32 0.840 -5.403 -6.377 1.317 -99.200 -91.000 PHE 33 1.000 -13.209 -6.854 0.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wxnA16 GLY 1 HA2 -0.06 -0.08 0.22 -0.51 4.01 3.58 1wxnA16 GLY 1 HA3 -0.03 -0.01 0.15 -0.51 4.01 3.61 1wxnA16 THR 2 H -0.16 0.11 0.05 -0.55 8.28 7.73 1wxnA16 THR 2 HA -0.02 0.15 0.51 -0.75 4.39 4.28 1wxnA16 THR 2 HB -1.28 0.04 0.24 -0.04 4.32 3.27 1wxnA16 THR 2 HG23 -0.16 -0.00 0.02 -0.04 1.22 1.03 1wxnA16 ALA 3 H -0.02 0.64 -0.39 -0.55 8.40 8.09 1wxnA16 ALA 3 HA -0.02 0.19 0.79 -0.75 4.34 4.54 1wxnA16 ALA 3 HB3 0.01 -0.00 0.00 -0.04 1.41 1.38 1wxnA16 CYS 4 H 0.03 0.74 0.27 -0.55 8.50 8.99 1wxnA16 CYS 4 HA 0.06 0.15 0.72 -0.75 4.58 4.75 1wxnA16 CYS 4 HB2 0.11 0.01 -0.07 -0.04 2.97 2.98 1wxnA16 CYS 4 HB3 -0.16 0.05 -0.19 -0.04 2.97 2.62 1wxnA16 SER 5 H 0.08 0.18 0.11 -0.55 8.46 8.29 1wxnA16 SER 5 HA 0.05 0.21 0.99 -0.75 4.49 4.99 1wxnA16 SER 5 HB2 0.04 -0.03 0.05 -0.04 3.95 3.97 1wxnA16 SER 5 HB3 0.04 0.07 -0.07 -0.04 3.93 3.92 1wxnA16 CYS 6 H 0.05 0.91 0.10 -0.55 8.50 9.01 1wxnA16 CYS 6 HA 0.04 0.13 0.80 -0.75 4.58 4.79 1wxnA16 CYS 6 HB2 0.05 0.05 0.11 -0.04 2.97 3.13 1wxnA16 CYS 6 HB3 0.04 -0.03 0.08 -0.04 2.97 3.02 1wxnA16 GLY 7 H 0.03 0.19 -0.10 -0.55 8.43 7.99 1wxnA16 GLY 7 HA2 0.02 0.05 0.33 -0.51 4.01 3.90 1wxnA16 GLY 7 HA3 0.02 0.03 0.42 -0.51 4.01 3.96 1wxnA16 ASN 8 H 0.02 0.19 0.31 -0.55 8.53 8.51 1wxnA16 ASN 8 HA 0.02 0.15 0.67 -0.75 4.76 4.84 1wxnA16 ASN 8 HB2 0.02 0.01 0.13 -0.04 2.88 3.00 1wxnA16 ASN 8 HB3 0.01 -0.04 0.08 -0.04 2.79 2.80 1wxnA16 ASN 8 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 1wxnA16 ASN 8 HD22 0.02 0.00 -0.02 -0.04 7.74 7.70 1wxnA16 SER 9 H 0.03 0.38 -0.12 -0.55 8.46 8.21 1wxnA16 SER 9 HA 0.04 0.35 0.84 -0.75 4.49 4.96 1wxnA16 SER 9 HB2 0.05 -0.06 0.12 -0.04 3.95 4.01 1wxnA16 SER 9 HB3 0.06 0.08 -0.16 -0.04 3.93 3.87 1wxnA16 LYS 10 H 0.05 0.32 0.06 -0.55 8.42 8.30 1wxnA16 LYS 10 HA 0.06 0.15 0.96 -0.75 4.32 4.73 1wxnA16 LYS 10 HB2 0.04 -0.01 -0.10 -0.04 1.87 1.76 1wxnA16 LYS 10 HB3 0.04 -0.03 -0.02 -0.04 1.79 1.73 1wxnA16 LYS 10 HG2 0.05 0.22 -0.41 -0.04 1.46 1.29 1wxnA16 LYS 10 HG3 0.05 0.04 -0.05 -0.04 1.46 1.45 1wxnA16 LYS 10 HD2 0.03 -0.03 -0.10 -0.04 1.69 1.54 1wxnA16 LYS 10 HD3 0.03 -0.06 -0.13 -0.04 1.68 1.48 1wxnA16 LYS 10 HE2 0.03 0.00 -0.09 -0.04 2.99 2.89 1wxnA16 LYS 10 HE3 0.02 -0.05 -0.08 -0.04 2.99 2.85 1wxnA16 GLY 11 H 0.08 0.65 0.22 -0.55 8.43 8.84 1wxnA16 GLY 11 HA2 0.17 0.15 0.55 -0.51 4.01 4.37 1wxnA16 GLY 11 HA3 0.22 0.13 0.56 -0.51 4.01 4.41 1wxnA16 ILE 12 H 0.21 0.50 0.32 -0.55 8.25 8.72 1wxnA16 ILE 12 HA -0.05 0.21 1.03 -0.75 4.18 4.61 1wxnA16 ILE 12 HB 0.15 -0.04 0.08 -0.04 1.89 2.03 1wxnA16 ILE 12 HG12 0.19 -0.07 -0.22 -0.04 1.49 1.35 1wxnA16 ILE 12 HG13 0.05 -0.02 -0.08 -0.04 1.21 1.11 1wxnA16 ILE 12 HG23 -0.53 0.04 -0.12 -0.04 0.93 0.28 1wxnA16 ILE 12 HD13 -0.03 0.05 -0.27 -0.04 0.88 0.58 1wxnA16 TYR 13 H -0.20 0.68 0.27 -0.55 8.29 8.49 1wxnA16 TYR 13 HA -0.05 0.18 1.03 -0.75 4.56 4.98 1wxnA16 TYR 13 HB2 -0.31 -0.05 -0.39 -0.04 3.06 2.27 1wxnA16 TYR 13 HB3 -0.53 -0.04 -0.11 -0.04 2.98 2.27 1wxnA16 TYR 13 HD2 -0.59 0.06 -0.46 -0.04 7.15 6.11 1wxnA16 TYR 13 HE2 -0.84 0.04 -0.15 -0.04 6.85 5.86 1wxnA16 TRP 14 H 0.24 0.76 0.26 -0.55 7.97 8.69 1wxnA16 TRP 14 HA -0.19 0.16 0.83 -0.75 4.62 4.67 1wxnA16 TRP 14 HB2 -0.11 0.00 0.13 -0.04 3.23 3.21 1wxnA16 TRP 14 HB3 -0.04 0.04 -0.03 -0.04 3.23 3.17 1wxnA16 TRP 14 HD1 -0.31 0.18 -0.01 -0.04 7.22 7.04 1wxnA16 TRP 14 HE1 -0.46 -0.01 0.01 -0.04 10.20 9.70 1wxnA16 TRP 14 HE3 0.00 0.03 0.01 -0.04 7.59 7.59 1wxnA16 TRP 14 HZ2 0.18 -0.02 0.01 -0.04 7.44 7.57 1wxnA16 TRP 14 HZ3 0.02 -0.00 0.01 -0.04 7.13 7.12 1wxnA16 TRP 14 HH2 0.06 -0.02 0.01 -0.04 7.19 7.20 1wxnA16 PHE 15 H 0.31 0.17 0.10 -0.55 8.34 8.37 1wxnA16 PHE 15 HA -0.15 0.20 0.61 -0.75 4.62 4.53 1wxnA16 PHE 15 HB2 0.08 -0.02 0.19 -0.04 3.15 3.35 1wxnA16 PHE 15 HB3 0.02 0.05 0.05 -0.04 3.06 3.13 1wxnA16 PHE 15 HD2 -0.15 0.02 0.06 -0.04 7.28 7.16 1wxnA16 PHE 15 HE2 -0.07 -0.00 -0.01 -0.04 7.38 7.26 1wxnA16 PHE 15 HZ 0.16 -0.01 -0.04 -0.04 7.32 7.39 1wxnA16 TYR 16 H -0.24 0.20 0.34 -0.55 8.29 8.03 1wxnA16 TYR 16 HA 0.08 0.00 0.33 -0.75 4.56 4.23 1wxnA16 TYR 16 HB2 0.12 0.14 0.10 -0.04 3.06 3.38 1wxnA16 TYR 16 HB3 0.08 -0.02 0.12 -0.04 2.98 3.11 1wxnA16 TYR 16 HD2 0.13 0.04 -0.12 -0.04 7.15 7.16 1wxnA16 TYR 16 HE2 0.12 -0.01 -0.01 -0.04 6.85 6.91 1wxnA16 ARG 17 H 0.10 0.07 -0.06 -0.55 8.46 8.01 1wxnA16 ARG 17 HA 0.07 0.27 0.95 -0.75 4.34 4.88 1wxnA16 ARG 17 HB2 0.01 -0.07 0.06 -0.04 1.90 1.86 1wxnA16 ARG 17 HB3 -0.12 0.15 0.04 -0.04 1.80 1.82 1wxnA16 ARG 17 HG2 0.28 0.03 -0.70 -0.04 1.67 1.24 1wxnA16 ARG 17 HG3 0.27 -0.06 -0.10 -0.04 1.67 1.75 1wxnA16 ARG 17 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 1wxnA16 ARG 17 HD3 0.11 0.12 0.04 -0.04 3.22 3.45 1wxnA16 PRO 18 HA 0.01 0.06 0.31 -0.51 4.44 4.31 1wxnA16 PRO 18 HB2 -0.00 0.02 -0.03 -0.04 2.28 2.23 1wxnA16 PRO 18 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1wxnA16 PRO 18 HG2 0.02 0.03 0.04 -0.04 2.03 2.07 1wxnA16 PRO 18 HG3 0.04 0.03 -0.01 -0.04 2.03 2.05 1wxnA16 PRO 18 HD2 0.00 0.10 0.15 -0.04 3.68 3.90 1wxnA16 PRO 18 HD3 0.06 0.34 0.15 -0.04 3.65 4.16 1wxnA16 SER 19 H -0.07 0.13 -0.65 -0.55 8.46 7.33 1wxnA16 SER 19 HA -0.06 0.11 0.52 -0.75 4.49 4.31 1wxnA16 SER 19 HB2 -0.07 -0.05 -0.12 -0.04 3.95 3.67 1wxnA16 SER 19 HB3 -0.06 0.03 -0.06 -0.04 3.93 3.80 1wxnA16 CYS 20 H -0.09 0.18 0.02 -0.55 8.50 8.06 1wxnA16 CYS 20 HA -0.41 0.18 0.71 -0.75 4.58 4.30 1wxnA16 CYS 20 HB2 -0.04 0.05 -0.03 -0.04 2.97 2.91 1wxnA16 CYS 20 HB3 -0.11 0.00 -0.09 -0.04 2.97 2.73 1wxnA16 PRO 21 HA -0.10 0.03 0.39 -0.51 4.44 4.25 1wxnA16 PRO 21 HB2 0.18 -0.05 0.17 -0.04 2.28 2.55 1wxnA16 PRO 21 HB3 -0.07 0.03 0.10 -0.04 2.02 2.04 1wxnA16 PRO 21 HG2 -0.91 0.06 0.10 -0.04 2.03 1.24 1wxnA16 PRO 21 HG3 -0.60 0.08 0.10 -0.04 2.03 1.57 1wxnA16 PRO 21 HD2 -0.87 0.09 0.22 -0.04 3.68 3.08 1wxnA16 PRO 21 HD3 -0.78 0.33 0.27 -0.04 3.65 3.44 1wxnA16 THR 22 H -0.03 0.21 0.25 -0.55 8.28 8.16 1wxnA16 THR 22 HA 0.00 0.18 0.38 -0.75 4.39 4.19 1wxnA16 THR 22 HB -0.01 0.11 0.13 -0.04 4.32 4.51 1wxnA16 THR 22 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.12 1wxnA16 ASP 23 H -0.03 0.03 -0.32 -0.55 8.40 7.53 1wxnA16 ASP 23 HA -0.03 0.18 0.49 -0.75 4.63 4.51 1wxnA16 ASP 23 HB2 -0.02 0.06 0.04 -0.04 2.71 2.75 1wxnA16 ASP 23 HB3 -0.02 0.00 0.05 -0.04 2.70 2.69 1wxnA16 ARG 24 H -0.11 0.16 -0.30 -0.55 8.46 7.67 1wxnA16 ARG 24 HA -0.14 0.20 0.76 -0.75 4.34 4.41 1wxnA16 ARG 24 HB2 -0.65 0.05 0.04 -0.04 1.90 1.31 1wxnA16 ARG 24 HB3 -0.50 0.00 0.10 -0.04 1.80 1.36 1wxnA16 ARG 24 HG2 -0.05 0.05 -0.01 -0.04 1.67 1.62 1wxnA16 ARG 24 HG3 -0.00 -0.09 -0.07 -0.04 1.67 1.47 1wxnA16 ARG 24 HD2 0.21 -0.00 -0.01 -0.04 3.22 3.38 1wxnA16 ARG 24 HD3 0.36 0.01 0.01 -0.04 3.22 3.56 1wxnA16 GLY 25 H -0.12 0.05 -0.72 -0.55 8.43 7.10 1wxnA16 GLY 25 HA2 -0.05 0.14 0.19 -0.51 4.01 3.77 1wxnA16 GLY 25 HA3 -0.09 0.05 0.22 -0.51 4.01 3.68 1wxnA16 TYR 26 H -0.15 0.17 -0.26 -0.55 8.29 7.50 1wxnA16 TYR 26 HA 0.02 -0.05 0.14 -0.75 4.56 3.91 1wxnA16 TYR 26 HB2 -0.05 -0.00 -0.17 -0.04 3.06 2.80 1wxnA16 TYR 26 HB3 -0.00 0.00 -0.27 -0.04 2.98 2.67 1wxnA16 TYR 26 HD2 -0.03 0.03 -0.19 -0.04 7.15 6.91 1wxnA16 TYR 26 HE2 0.09 -0.07 0.08 -0.04 6.85 6.92 1wxnA16 THR 27 H 0.12 0.14 0.02 -0.55 8.28 8.00 1wxnA16 THR 27 HA 0.04 0.11 0.51 -0.75 4.39 4.30 1wxnA16 THR 27 HB 0.05 0.08 0.28 -0.04 4.32 4.69 1wxnA16 THR 27 HG23 0.02 -0.03 0.01 -0.04 1.22 1.18 1wxnA16 GLY 28 H 0.08 0.66 0.30 -0.55 8.43 8.92 1wxnA16 GLY 28 HA2 0.03 0.17 0.81 -0.51 4.01 4.51 1wxnA16 GLY 28 HA3 0.04 0.01 0.34 -0.51 4.01 3.89 1wxnA16 SER 29 H 0.02 0.18 0.04 -0.55 8.46 8.15 1wxnA16 SER 29 HA 0.01 0.27 0.72 -0.75 4.49 4.73 1wxnA16 SER 29 HB2 0.00 -0.01 0.10 -0.04 3.95 4.00 1wxnA16 SER 29 HB3 -0.01 0.00 -0.07 -0.04 3.93 3.81 1wxnA16 CYS 30 H 0.04 0.74 0.13 -0.55 8.50 8.87 1wxnA16 CYS 30 HA 0.03 0.12 0.79 -0.75 4.58 4.77 1wxnA16 CYS 30 HB2 0.08 -0.03 0.01 -0.04 2.97 2.99 1wxnA16 CYS 30 HB3 0.05 0.03 -0.02 -0.04 2.97 2.98 1wxnA16 ARG 31 H 0.02 0.16 0.12 -0.55 8.46 8.20 1wxnA16 ARG 31 HA 0.02 0.11 0.63 -0.75 4.34 4.35 1wxnA16 ARG 31 HB2 0.00 0.00 0.10 -0.04 1.90 1.96 1wxnA16 ARG 31 HB3 -0.01 -0.03 0.19 -0.04 1.80 1.91 1wxnA16 ARG 31 HG2 -0.01 0.04 -0.04 -0.04 1.67 1.62 1wxnA16 ARG 31 HG3 -0.01 -0.03 -0.02 -0.04 1.67 1.56 1wxnA16 ARG 31 HD2 -0.05 -0.05 -0.08 -0.04 3.22 3.01 1wxnA16 ARG 31 HD3 -0.04 -0.08 -0.22 -0.04 3.22 2.85 1wxnA16 TYR 32 H 0.10 0.39 0.45 -0.55 8.29 8.67 1wxnA16 TYR 32 HA -0.07 0.08 0.55 -0.75 4.56 4.37 1wxnA16 TYR 32 HB2 -0.09 0.01 -0.01 -0.04 3.06 2.93 1wxnA16 TYR 32 HB3 -0.20 -0.03 -0.12 -0.04 2.98 2.58 1wxnA16 TYR 32 HD2 -0.40 -0.18 -0.12 -0.04 7.15 6.41 1wxnA16 TYR 32 HE2 -0.38 0.03 -0.02 -0.04 6.85 6.44 1wxnA16 PHE 33 H -0.62 0.15 0.14 -0.55 8.34 7.45 1wxnA16 PHE 33 HA -0.16 0.10 0.27 -0.75 4.62 4.08 1wxnA16 PHE 33 HB2 -0.39 0.01 0.16 -0.04 3.15 2.89 1wxnA16 PHE 33 HB3 -0.31 -0.03 0.09 -0.04 3.06 2.77 1wxnA16 PHE 33 HD2 -0.09 -0.00 -0.06 -0.04 7.28 7.09 1wxnA16 PHE 33 HE2 -0.03 -0.00 -0.01 -0.04 7.38 7.30 1wxnA16 PHE 33 HZ -0.02 -0.00 -0.00 -0.04 7.32 7.25 1wxnA16 LEU 34 H 0.15 0.01 -0.30 -0.55 8.37 7.68 1wxnA16 LEU 34 HA -0.08 0.18 0.55 -0.75 4.35 4.24 1wxnA16 LEU 34 HB2 -0.25 -0.02 -0.09 -0.04 1.64 1.25 1wxnA16 LEU 34 HB3 -0.22 0.00 0.04 -0.04 1.64 1.42 1wxnA16 LEU 34 HG 0.31 0.02 -0.04 -0.04 1.64 1.89 1wxnA16 LEU 34 HD13 0.28 0.02 -0.15 -0.04 0.93 1.03 1wxnA16 LEU 34 HD23 0.18 -0.03 -0.05 -0.04 0.89 0.94 1wxnA16 GLY 35 H -0.03 0.32 -0.36 -0.55 8.43 7.81 1wxnA16 GLY 35 HA2 -0.14 0.01 0.30 -0.51 4.01 3.68 1wxnA16 GLY 35 HA3 -0.15 0.20 0.65 -0.51 4.01 4.19 1wxnA16 THR 36 H 0.04 0.56 0.31 -0.55 8.28 8.64 1wxnA16 THR 36 HA 0.04 0.14 0.63 -0.75 4.39 4.45 1wxnA16 THR 36 HB 0.02 -0.06 0.20 -0.04 4.32 4.45 1wxnA16 THR 36 HG23 -0.02 0.02 -0.19 -0.04 1.22 0.98 1wxnA16 CYS 37 H 0.08 0.69 0.37 -0.55 8.50 9.09 1wxnA16 CYS 37 HA 0.09 0.04 0.56 -0.75 4.58 4.52 1wxnA16 CYS 37 HB2 0.13 -0.06 -0.03 -0.04 2.97 2.97 1wxnA16 CYS 37 HB3 0.11 0.06 0.15 -0.04 2.97 3.25 1wxnA16 CYS 38 H 0.04 0.59 0.35 -0.55 8.50 8.93 1wxnA16 CYS 38 HA -0.03 0.34 0.77 -0.75 4.58 4.91 1wxnA16 CYS 38 HB2 -0.79 0.05 0.25 -0.04 2.97 2.45 1wxnA16 CYS 38 HB3 -0.48 -0.05 -0.01 -0.04 2.97 2.40 1wxnA16 THR 39 H 0.08 0.57 0.11 -0.55 8.28 8.50 1wxnA16 THR 39 HA 0.19 0.18 0.59 -0.75 4.39 4.60 1wxnA16 THR 39 HB 0.08 0.00 -0.46 -0.04 4.32 3.91 1wxnA16 THR 39 HG23 0.08 -0.02 -0.52 -0.04 1.22 0.72 1wxnA16 PRO 40 HA 0.06 0.13 0.85 -0.51 4.44 4.97 1wxnA16 PRO 40 HB2 -0.02 0.02 0.16 -0.04 2.28 2.41 1wxnA16 PRO 40 HB3 0.01 0.31 -0.02 -0.04 2.02 2.27 1wxnA16 PRO 40 HG2 -0.02 -0.04 0.14 -0.04 2.03 2.06 1wxnA16 PRO 40 HG3 -0.19 0.06 -0.14 -0.04 2.03 1.72 1wxnA16 PRO 40 HD2 0.17 0.47 0.33 -0.04 3.68 4.61 1wxnA16 PRO 40 HD3 0.54 0.22 0.09 -0.04 3.65 4.46 1wxnA16 ALA 41 H 0.01 0.16 0.13 -0.55 8.40 8.16 1wxnA16 ALA 41 HA 0.03 0.04 0.70 -0.75 4.34 4.36 1wxnA16 ALA 41 HB3 0.01 0.02 0.10 -0.04 1.41 1.51 1wxnA16 ASP 42 H 0.06 0.44 0.14 -0.55 8.40 8.50 1wxnA16 ASP 42 HA 0.01 0.20 0.41 -0.75 4.63 4.49 1wxnA16 ASP 42 HB2 -0.02 0.02 0.06 -0.04 2.71 2.73 1wxnA16 ASP 42 HB3 0.11 0.00 0.15 -0.04 2.70 2.92