============================================================================= 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. TRP 6 1.040 -37.958 11.297 40.204 -99.200 -91.000 TRP6 6 1.020 -38.824 9.828 38.608 -99.200 -91.000 TYR 18 0.840 -39.317 -0.670 42.821 -99.200 -91.000 TYR 19 0.840 -42.374 5.466 37.527 -99.200 -91.000 PHE 20 1.000 -36.273 3.196 46.309 -99.200 -91.000 HIS 22 0.900 -32.529 6.843 44.327 -99.200 -91.000 TRP 29 1.040 -47.723 -0.908 42.174 -99.200 -91.000 TRP6 29 1.020 -45.996 -2.493 42.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6cA10 LYS 1 HA -0.11 -0.10 0.16 -0.75 4.32 3.51 1i6cA10 LYS 1 HB2 -0.06 -0.01 0.03 -0.04 1.87 1.79 1i6cA10 LYS 1 HB3 -0.06 0.01 0.07 -0.04 1.79 1.77 1i6cA10 LYS 1 HG2 -0.07 -0.03 -0.04 -0.04 1.46 1.28 1i6cA10 LYS 1 HG3 -0.05 -0.00 -0.01 -0.04 1.46 1.35 1i6cA10 LYS 1 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.57 1i6cA10 LYS 1 HD3 -0.07 0.00 -0.24 -0.04 1.68 1.34 1i6cA10 LYS 1 HE2 -0.05 -0.01 -0.06 -0.04 2.99 2.83 1i6cA10 LYS 1 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.88 1i6cA10 LEU 2 H -0.18 0.05 0.00 -0.55 8.37 7.69 1i6cA10 LEU 2 HA -0.13 0.17 0.40 -0.75 4.35 4.04 1i6cA10 LEU 2 HB2 -0.13 -0.10 -0.21 -0.04 1.64 1.15 1i6cA10 LEU 2 HB3 -0.11 0.17 -0.20 -0.04 1.64 1.46 1i6cA10 LEU 2 HG -0.42 -0.02 -0.03 -0.04 1.64 1.12 1i6cA10 LEU 2 HD13 -0.81 -0.05 -0.26 -0.04 0.93 -0.23 1i6cA10 LEU 2 HD23 -0.21 0.02 -0.15 -0.04 0.89 0.51 1i6cA10 PRO 3 HA -0.36 -0.06 -0.02 -0.51 4.44 3.49 1i6cA10 PRO 3 HB2 -0.01 0.03 0.02 -0.04 2.28 2.27 1i6cA10 PRO 3 HB3 -0.55 -0.02 0.08 -0.04 2.02 1.48 1i6cA10 PRO 3 HG2 -0.14 0.09 0.06 -0.04 2.03 2.00 1i6cA10 PRO 3 HG3 -0.22 0.03 0.08 -0.04 2.03 1.88 1i6cA10 PRO 3 HD2 -0.28 0.02 0.19 -0.04 3.68 3.57 1i6cA10 PRO 3 HD3 -0.62 0.06 0.10 -0.04 3.65 3.15 1i6cA10 PRO 4 HA 0.05 0.01 0.36 -0.51 4.44 4.34 1i6cA10 PRO 4 HB2 -0.01 0.02 0.14 -0.04 2.28 2.39 1i6cA10 PRO 4 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1i6cA10 PRO 4 HG2 -0.04 0.04 0.09 -0.04 2.03 2.07 1i6cA10 PRO 4 HG3 -0.03 0.04 0.03 -0.04 2.03 2.03 1i6cA10 PRO 4 HD2 -0.07 0.22 -0.36 -0.04 3.68 3.43 1i6cA10 PRO 4 HD3 -0.03 0.07 0.04 -0.04 3.65 3.68 1i6cA10 GLY 5 H 0.07 0.28 0.49 -0.55 8.43 8.73 1i6cA10 GLY 5 HA2 -0.05 0.03 0.44 -0.51 4.01 3.92 1i6cA10 GLY 5 HA3 -0.10 0.01 0.84 -0.51 4.01 4.26 1i6cA10 TRP 6 H 0.16 0.16 0.21 -0.55 7.97 7.95 1i6cA10 TRP 6 HA -0.41 0.38 0.95 -0.75 4.62 4.78 1i6cA10 TRP 6 HB2 -0.06 -0.06 -0.24 -0.04 3.23 2.83 1i6cA10 TRP 6 HB3 -0.12 0.07 -0.33 -0.04 3.23 2.80 1i6cA10 TRP 6 HD1 -0.04 0.18 0.14 -0.04 7.22 7.47 1i6cA10 TRP 6 HE1 0.01 0.00 0.00 -0.04 10.20 10.18 1i6cA10 TRP 6 HE3 0.10 -0.04 -0.27 -0.04 7.59 7.33 1i6cA10 TRP 6 HZ2 0.07 0.02 -0.02 -0.04 7.44 7.46 1i6cA10 TRP 6 HZ3 0.13 -0.09 -0.05 -0.04 7.13 7.08 1i6cA10 TRP 6 HH2 0.23 0.02 -0.02 -0.04 7.19 7.38 1i6cA10 GLU 7 H 0.43 0.31 0.18 -0.55 8.60 8.98 1i6cA10 GLU 7 HA -0.45 0.02 0.15 -0.75 4.29 3.25 1i6cA10 GLU 7 HB2 0.10 0.06 -0.04 -0.04 2.09 2.17 1i6cA10 GLU 7 HB3 0.13 0.02 0.01 -0.04 1.99 2.12 1i6cA10 GLU 7 HG2 -0.20 -0.05 0.15 -0.04 2.34 2.20 1i6cA10 GLU 7 HG3 -0.20 -0.01 0.13 -0.04 2.34 2.23 1i6cA10 LYS 8 H 0.26 0.04 0.10 -0.55 8.42 8.26 1i6cA10 LYS 8 HA -0.13 0.15 0.97 -0.75 4.32 4.56 1i6cA10 LYS 8 HB2 -0.57 0.10 0.12 -0.04 1.87 1.47 1i6cA10 LYS 8 HB3 -0.94 -0.06 0.09 -0.04 1.79 0.84 1i6cA10 LYS 8 HG2 -0.26 0.01 -0.01 -0.04 1.46 1.16 1i6cA10 LYS 8 HG3 -0.08 -0.04 0.06 -0.04 1.46 1.36 1i6cA10 LYS 8 HD2 -0.14 0.05 -0.32 -0.04 1.69 1.24 1i6cA10 LYS 8 HD3 -0.09 -0.00 -0.07 -0.04 1.68 1.48 1i6cA10 LYS 8 HE2 -0.10 0.00 0.02 -0.04 2.99 2.87 1i6cA10 LYS 8 HE3 -0.12 -0.09 0.08 -0.04 2.99 2.83 1i6cA10 ARG 9 H -0.32 0.69 0.37 -0.55 8.46 8.65 1i6cA10 ARG 9 HA -0.17 0.09 0.72 -0.75 4.34 4.23 1i6cA10 ARG 9 HB2 -1.24 -0.02 -0.14 -0.04 1.90 0.45 1i6cA10 ARG 9 HB3 -0.55 0.01 -0.15 -0.04 1.80 1.07 1i6cA10 ARG 9 HG2 -0.07 0.17 -0.51 -0.04 1.67 1.22 1i6cA10 ARG 9 HG3 -0.26 -0.03 -0.17 -0.04 1.67 1.17 1i6cA10 ARG 9 HD2 -0.13 -0.03 -0.06 -0.04 3.22 2.97 1i6cA10 ARG 9 HD3 -0.10 -0.02 0.02 -0.04 3.22 3.08 1i6cA10 MET 10 H -0.06 0.18 0.15 -0.55 8.47 8.19 1i6cA10 MET 10 HA 0.11 0.11 0.96 -0.75 4.52 4.94 1i6cA10 MET 10 HB2 0.03 -0.01 0.14 -0.04 2.15 2.27 1i6cA10 MET 10 HB3 0.06 0.06 0.02 -0.04 2.03 2.13 1i6cA10 MET 10 HG2 0.02 -0.00 -0.03 -0.04 2.63 2.58 1i6cA10 MET 10 HG3 -0.00 -0.00 -0.00 -0.04 2.56 2.51 1i6cA10 MET 10 HE3 0.05 0.02 -0.10 -0.04 2.10 2.03 1i6cA10 SER 11 H 0.30 0.46 0.26 -0.55 8.46 8.93 1i6cA10 SER 11 HA 0.24 0.06 0.29 -0.75 4.49 4.33 1i6cA10 SER 11 HB2 0.56 0.05 -0.19 -0.04 3.95 4.33 1i6cA10 SER 11 HB3 0.28 -0.14 0.10 -0.04 3.93 4.13 1i6cA10 ARG 12 H 0.08 0.25 0.17 -0.55 8.46 8.41 1i6cA10 ARG 12 HA 0.04 0.09 0.56 -0.75 4.34 4.28 1i6cA10 ARG 12 HB2 0.01 0.00 0.20 -0.04 1.90 2.08 1i6cA10 ARG 12 HB3 0.01 0.03 0.16 -0.04 1.80 1.96 1i6cA10 ARG 12 HG2 0.03 -0.00 -0.01 -0.04 1.67 1.65 1i6cA10 ARG 12 HG3 0.06 0.11 0.01 -0.04 1.67 1.80 1i6cA10 ARG 12 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 1i6cA10 ARG 12 HD3 0.01 0.00 0.04 -0.04 3.22 3.24 1i6cA10 SER 13 H 0.06 0.37 -0.17 -0.55 8.46 8.16 1i6cA10 SER 13 HA 0.03 0.17 0.67 -0.75 4.49 4.60 1i6cA10 SER 13 HB2 0.03 0.10 -0.31 -0.04 3.95 3.73 1i6cA10 SER 13 HB3 0.11 -0.11 -0.12 -0.04 3.93 3.76 1i6cA10 SER 14 H 0.06 0.07 -0.00 -0.55 8.46 8.05 1i6cA10 SER 14 HA 0.01 0.14 0.38 -0.75 4.49 4.27 1i6cA10 SER 14 HB2 0.00 -0.04 0.03 -0.04 3.95 3.90 1i6cA10 SER 14 HB3 -0.01 0.02 0.15 -0.04 3.93 4.05 1i6cA10 GLY 15 H 0.03 0.07 0.15 -0.55 8.43 8.14 1i6cA10 GLY 15 HA2 0.02 0.03 0.35 -0.51 4.01 3.90 1i6cA10 GLY 15 HA3 -0.01 0.08 0.35 -0.51 4.01 3.92 1i6cA10 ARG 16 H 0.07 0.09 0.13 -0.55 8.46 8.20 1i6cA10 ARG 16 HA -0.02 0.25 0.91 -0.75 4.34 4.73 1i6cA10 ARG 16 HB2 0.07 -0.12 -0.05 -0.04 1.90 1.76 1i6cA10 ARG 16 HB3 0.04 0.10 -0.02 -0.04 1.80 1.88 1i6cA10 ARG 16 HG2 -1.13 -0.01 -0.03 -0.04 1.67 0.47 1i6cA10 ARG 16 HG3 -0.40 0.04 0.07 -0.04 1.67 1.34 1i6cA10 ARG 16 HD2 -0.15 0.20 -0.44 -0.04 3.22 2.79 1i6cA10 ARG 16 HD3 -0.17 -0.13 -0.26 -0.04 3.22 2.62 1i6cA10 VAL 17 H 0.14 0.27 0.23 -0.55 8.24 8.34 1i6cA10 VAL 17 HA 0.21 0.06 0.93 -0.75 4.13 4.58 1i6cA10 VAL 17 HB 0.07 -0.01 0.09 -0.04 2.12 2.22 1i6cA10 VAL 17 HG13 0.11 0.01 0.07 -0.04 0.97 1.12 1i6cA10 VAL 17 HG23 -0.02 0.02 -0.07 -0.04 0.95 0.84 1i6cA10 TYR 18 H 0.17 0.78 0.39 -0.55 8.29 9.08 1i6cA10 TYR 18 HA 0.44 0.20 0.90 -0.75 4.56 5.35 1i6cA10 TYR 18 HB2 -0.06 0.17 0.06 -0.04 3.06 3.20 1i6cA10 TYR 18 HB3 0.28 -0.09 -0.23 -0.04 2.98 2.90 1i6cA10 TYR 18 HD2 0.09 -0.04 -0.22 -0.04 7.15 6.95 1i6cA10 TYR 18 HE2 -0.15 0.06 -0.38 -0.04 6.85 6.34 1i6cA10 TYR 19 H 0.42 0.82 0.30 -0.55 8.29 9.28 1i6cA10 TYR 19 HA 0.15 0.06 0.78 -0.75 4.56 4.80 1i6cA10 TYR 19 HB2 0.02 0.10 -0.16 -0.04 3.06 2.98 1i6cA10 TYR 19 HB3 -0.06 -0.03 -0.17 -0.04 2.98 2.68 1i6cA10 TYR 19 HD2 0.01 0.00 -0.41 -0.04 7.15 6.72 1i6cA10 TYR 19 HE2 0.21 0.08 -0.07 -0.04 6.85 7.02 1i6cA10 PHE 20 H 0.39 0.22 -0.02 -0.55 8.34 8.38 1i6cA10 PHE 20 HA 0.14 0.34 0.74 -0.75 4.62 5.08 1i6cA10 PHE 20 HB2 0.07 -0.06 -0.43 -0.04 3.15 2.69 1i6cA10 PHE 20 HB3 0.05 0.19 -0.01 -0.04 3.06 3.25 1i6cA10 PHE 20 HD2 0.27 -0.01 -0.27 -0.04 7.28 7.23 1i6cA10 PHE 20 HE2 0.18 -0.04 -0.18 -0.04 7.38 7.30 1i6cA10 PHE 20 HZ 0.11 0.04 -0.05 -0.04 7.32 7.38 1i6cA10 ASN 21 H -0.26 0.44 0.19 -0.55 8.53 8.35 1i6cA10 ASN 21 HA -0.27 0.18 0.54 -0.75 4.76 4.45 1i6cA10 ASN 21 HB2 -0.16 0.16 0.20 -0.04 2.88 3.03 1i6cA10 ASN 21 HB3 -0.24 -0.25 0.16 -0.04 2.79 2.42 1i6cA10 ASN 21 HD21 -0.21 0.01 -0.05 -0.04 7.03 6.75 1i6cA10 ASN 21 HD22 -0.09 0.34 0.07 -0.04 7.74 8.02 1i6cA10 HIS 22 H -0.65 0.80 0.33 -0.55 8.41 8.35 1i6cA10 HIS 22 HA -0.24 0.07 0.40 -0.75 4.63 4.10 1i6cA10 HIS 22 HB2 -0.01 -0.02 0.13 -0.04 3.26 3.32 1i6cA10 HIS 22 HB3 0.05 -0.02 0.02 -0.04 3.20 3.21 1i6cA10 HIS 22 HD2 0.02 -0.06 -0.03 -0.04 6.97 6.86 1i6cA10 HIS 22 HE1 0.13 0.02 -0.17 -0.04 7.75 7.69 1i6cA10 ILE 23 H -0.08 0.19 0.09 -0.55 8.25 7.90 1i6cA10 ILE 23 HA 0.02 0.10 0.46 -0.75 4.18 4.01 1i6cA10 ILE 23 HB -0.03 0.02 0.15 -0.04 1.89 1.99 1i6cA10 ILE 23 HG12 -0.02 0.06 0.20 -0.04 1.49 1.69 1i6cA10 ILE 23 HG13 0.00 0.00 0.06 -0.04 1.21 1.23 1i6cA10 ILE 23 HG23 0.00 -0.00 -0.02 -0.04 0.93 0.87 1i6cA10 ILE 23 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.87 1i6cA10 THR 24 H -0.08 0.05 -0.08 -0.55 8.28 7.63 1i6cA10 THR 24 HA -0.03 0.08 0.52 -0.75 4.39 4.21 1i6cA10 THR 24 HB -0.10 -0.08 -0.03 -0.04 4.32 4.07 1i6cA10 THR 24 HG23 -0.04 0.03 -0.23 -0.04 1.22 0.94 1i6cA10 ASN 25 H -0.16 -0.00 -0.35 -0.55 8.53 7.48 1i6cA10 ASN 25 HA -0.12 0.13 0.31 -0.75 4.76 4.32 1i6cA10 ASN 25 HB2 0.11 0.05 -0.05 -0.04 2.88 2.95 1i6cA10 ASN 25 HB3 0.06 0.14 0.39 -0.04 2.79 3.34 1i6cA10 ASN 25 HD21 0.10 0.02 0.07 -0.04 7.03 7.19 1i6cA10 ASN 25 HD22 0.15 -0.06 -0.03 -0.04 7.74 7.76 1i6cA10 ALA 26 H -0.29 0.28 0.08 -0.55 8.40 7.92 1i6cA10 ALA 26 HA 0.00 0.20 0.82 -0.75 4.34 4.62 1i6cA10 ALA 26 HB3 -0.07 0.03 -0.02 -0.04 1.41 1.30 1i6cA10 SER 27 H 0.11 0.19 -0.00 -0.55 8.46 8.22 1i6cA10 SER 27 HA 0.35 0.21 0.74 -0.75 4.49 5.04 1i6cA10 SER 27 HB2 -0.06 -0.01 -0.06 -0.04 3.95 3.78 1i6cA10 SER 27 HB3 0.28 -0.02 -0.04 -0.04 3.93 4.11 1i6cA10 GLN 28 H 0.14 0.51 0.36 -0.55 8.47 8.93 1i6cA10 GLN 28 HA -0.37 0.15 0.43 -0.75 4.36 3.80 1i6cA10 GLN 28 HB2 -0.07 -0.14 0.21 -0.04 2.15 2.11 1i6cA10 GLN 28 HB3 -0.09 0.19 0.01 -0.04 2.02 2.09 1i6cA10 GLN 28 HG2 -0.03 0.10 -0.08 -0.04 2.40 2.34 1i6cA10 GLN 28 HG3 -0.03 -0.05 -0.03 -0.04 2.39 2.24 1i6cA10 GLN 28 HE21 -0.16 0.34 0.04 -0.04 6.97 7.15 1i6cA10 GLN 28 HE22 -0.08 -0.07 0.01 -0.04 7.69 7.50 1i6cA10 TRP 29 H 0.06 0.11 0.23 -0.55 7.97 7.82 1i6cA10 TRP 29 HA 0.24 0.19 0.89 -0.75 4.62 5.18 1i6cA10 TRP 29 HB2 0.05 0.00 0.10 -0.04 3.23 3.34 1i6cA10 TRP 29 HB3 0.10 0.06 0.20 -0.04 3.23 3.55 1i6cA10 TRP 29 HD1 0.03 0.01 0.04 -0.04 7.22 7.26 1i6cA10 TRP 29 HE1 0.02 0.01 -0.01 -0.04 10.20 10.18 1i6cA10 TRP 29 HE3 0.17 0.28 -0.01 -0.04 7.59 7.99 1i6cA10 TRP 29 HZ2 -0.00 0.02 -0.06 -0.04 7.44 7.36 1i6cA10 TRP 29 HZ3 0.07 -0.10 -0.22 -0.04 7.13 6.83 1i6cA10 TRP 29 HH2 -0.03 -0.04 -0.11 -0.04 7.19 6.97 1i6cA10 GLU 30 H 0.04 0.04 0.00 -0.55 8.60 8.14 1i6cA10 GLU 30 HA -0.37 0.17 0.81 -0.75 4.29 4.15 1i6cA10 GLU 30 HB2 -0.00 0.05 -0.08 -0.04 2.09 2.02 1i6cA10 GLU 30 HB3 -0.07 0.01 0.07 -0.04 1.99 1.96 1i6cA10 GLU 30 HG2 -0.07 0.02 0.04 -0.04 2.34 2.28 1i6cA10 GLU 30 HG3 -0.19 0.16 0.02 -0.04 2.34 2.28 1i6cA10 ARG 31 H -0.74 0.11 0.13 -0.55 8.46 7.41 1i6cA10 ARG 31 HA -0.81 0.08 0.42 -0.75 4.34 3.27 1i6cA10 ARG 31 HB2 -0.34 0.03 0.12 -0.04 1.90 1.67 1i6cA10 ARG 31 HB3 -0.26 -0.01 0.08 -0.04 1.80 1.57 1i6cA10 ARG 31 HG2 -0.11 -0.06 -0.26 -0.04 1.67 1.19 1i6cA10 ARG 31 HG3 0.01 0.02 -0.02 -0.04 1.67 1.64 1i6cA10 ARG 31 HD2 0.10 0.00 -0.08 -0.04 3.22 3.20 1i6cA10 ARG 31 HD3 0.13 -0.01 -0.01 -0.04 3.22 3.30 1i6cA10 PRO 32 HA -0.22 0.17 0.59 -0.51 4.44 4.47 1i6cA10 PRO 32 HB2 -0.17 0.04 0.19 -0.04 2.28 2.29 1i6cA10 PRO 32 HB3 -0.30 0.02 0.16 -0.04 2.02 1.85 1i6cA10 PRO 32 HG2 -0.21 0.04 -0.01 -0.04 2.03 1.81 1i6cA10 PRO 32 HG3 -0.56 0.04 0.06 -0.04 2.03 1.53 1i6cA10 PRO 32 HD2 -0.68 0.08 0.14 -0.04 3.68 3.18 1i6cA10 PRO 32 HD3 -0.94 0.13 0.08 -0.04 3.65 2.87 1i6cA10 SER 33 H -0.18 0.28 -1.05 -0.55 8.46 6.96 1i6cA10 SER 33 HA -0.08 0.02 0.31 -0.75 4.49 3.98 1i6cA10 SER 33 HB2 -0.07 0.01 -0.15 -0.04 3.95 3.70 1i6cA10 SER 33 HB3 -0.06 0.09 0.02 -0.04 3.93 3.94 1i6cA10 GLY 34 H -0.04 0.48 0.19 -0.55 8.43 8.52 1i6cA10 GLY 34 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 1i6cA10 GLY 34 HA3 0.01 0.03 0.41 -0.51 4.01 3.95 1i6cA10 ASN 35 H 0.00 0.53 0.12 -0.55 8.53 8.64 1i6cA10 ASN 35 HA 0.01 0.20 0.57 -0.75 4.76 4.78 1i6cA10 ASN 35 HB2 0.01 0.05 0.06 -0.04 2.88 2.95 1i6cA10 ASN 35 HB3 0.01 -0.21 -0.05 -0.04 2.79 2.50 1i6cA10 ASN 35 HD21 0.01 -0.16 -0.00 -0.04 7.03 6.84 1i6cA10 ASN 35 HD22 0.02 0.04 -0.02 -0.04 7.74 7.74 1i6cA10 SER 36 H 0.00 0.74 0.06 -0.55 8.46 8.71 1i6cA10 SER 36 HA -0.01 0.13 0.33 -0.75 4.49 4.19 1i6cA10 SER 36 HB2 -0.00 0.06 0.05 -0.04 3.95 4.01 1i6cA10 SER 36 HB3 -0.00 0.04 0.13 -0.04 3.93 4.07 1i6cA10 SER 37 H -0.01 0.53 -0.17 -0.55 8.46 8.27 1i6cA10 SER 37 HA -0.00 0.05 0.35 -0.75 4.49 4.13 1i6cA10 SER 37 HB2 -0.00 -0.01 -0.06 -0.04 3.95 3.84 1i6cA10 SER 37 HB3 -0.00 0.13 0.13 -0.04 3.93 4.15 1i6cA10 SER 38 H 0.00 0.60 -0.28 -0.55 8.46 8.23 1i6cA10 SER 38 HA 0.00 0.11 0.37 -0.75 4.49 4.23 1i6cA10 SER 38 HB2 0.00 0.05 0.01 -0.04 3.95 3.97 1i6cA10 SER 38 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 1i6cA10 GLY 39 H 0.00 0.08 -0.41 -0.55 8.43 7.55 1i6cA10 GLY 39 HA2 0.01 0.15 0.24 -0.51 4.01 3.90 1i6cA10 GLY 39 HA3 0.00 0.14 0.12 -0.51 4.01 3.76