============================================================================= 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 -37.054 10.828 39.272 -99.200 -91.000 TRP6 6 1.020 -38.236 9.318 37.940 -99.200 -91.000 TYR 18 0.840 -39.926 -1.172 43.001 -99.200 -91.000 TYR 19 0.840 -42.120 5.105 37.017 -99.200 -91.000 PHE 20 1.000 -36.719 3.351 46.274 -99.200 -91.000 HIS 22 0.900 -32.397 6.698 44.613 -99.200 -91.000 TRP 29 1.040 -48.205 -0.111 41.965 -99.200 -91.000 TRP6 29 1.020 -46.756 -1.922 41.629 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6cA2 LYS 1 HA -0.09 -0.08 0.15 -0.75 4.32 3.55 1i6cA2 LYS 1 HB2 -0.06 0.00 0.02 -0.04 1.87 1.80 1i6cA2 LYS 1 HB3 -0.06 -0.00 0.05 -0.04 1.79 1.73 1i6cA2 LYS 1 HG2 -0.08 0.01 -0.16 -0.04 1.46 1.19 1i6cA2 LYS 1 HG3 -0.06 -0.02 -0.03 -0.04 1.46 1.30 1i6cA2 LYS 1 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.59 1i6cA2 LYS 1 HD3 -0.05 0.00 -0.02 -0.04 1.68 1.57 1i6cA2 LYS 1 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.86 1i6cA2 LYS 1 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1i6cA2 LEU 2 H -0.13 0.04 -0.02 -0.55 8.37 7.71 1i6cA2 LEU 2 HA -0.15 0.00 -0.12 -0.75 4.35 3.34 1i6cA2 LEU 2 HB2 -0.13 0.03 -0.32 -0.04 1.64 1.17 1i6cA2 LEU 2 HB3 -0.13 -0.01 -0.05 -0.04 1.64 1.41 1i6cA2 LEU 2 HG -0.39 -0.00 0.02 -0.04 1.64 1.22 1i6cA2 LEU 2 HD13 -0.74 -0.01 -0.20 -0.04 0.93 -0.06 1i6cA2 LEU 2 HD23 -0.14 0.00 -0.14 -0.04 0.89 0.58 1i6cA2 PRO 3 HA -0.60 -0.08 0.14 -0.51 4.44 3.40 1i6cA2 PRO 3 HB2 -0.12 0.00 0.06 -0.04 2.28 2.18 1i6cA2 PRO 3 HB3 -0.77 -0.06 0.11 -0.04 2.02 1.25 1i6cA2 PRO 3 HG2 -0.17 0.15 0.15 -0.04 2.03 2.12 1i6cA2 PRO 3 HG3 -0.26 -0.02 0.09 -0.04 2.03 1.80 1i6cA2 PRO 3 HD2 -0.29 0.10 0.28 -0.04 3.68 3.73 1i6cA2 PRO 3 HD3 -0.64 -0.00 0.15 -0.04 3.65 3.11 1i6cA2 PRO 4 HA 0.06 -0.03 0.47 -0.51 4.44 4.43 1i6cA2 PRO 4 HB2 -0.00 0.00 0.11 -0.04 2.28 2.35 1i6cA2 PRO 4 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 1i6cA2 PRO 4 HG2 -0.04 0.07 0.01 -0.04 2.03 2.03 1i6cA2 PRO 4 HG3 -0.03 0.02 0.05 -0.04 2.03 2.03 1i6cA2 PRO 4 HD2 -0.08 0.40 -0.18 -0.04 3.68 3.77 1i6cA2 PRO 4 HD3 -0.04 0.03 0.11 -0.04 3.65 3.70 1i6cA2 GLY 5 H 0.10 0.26 0.47 -0.55 8.43 8.71 1i6cA2 GLY 5 HA2 0.02 0.01 0.42 -0.51 4.01 3.95 1i6cA2 GLY 5 HA3 -0.04 -0.03 0.78 -0.51 4.01 4.21 1i6cA2 TRP 6 H 0.26 0.17 0.19 -0.55 7.97 8.04 1i6cA2 TRP 6 HA -0.32 0.25 0.85 -0.75 4.62 4.65 1i6cA2 TRP 6 HB2 -0.04 0.12 0.00 -0.04 3.23 3.26 1i6cA2 TRP 6 HB3 -0.10 0.17 -0.25 -0.04 3.23 3.01 1i6cA2 TRP 6 HD1 -0.02 0.20 0.16 -0.04 7.22 7.52 1i6cA2 TRP 6 HE1 0.02 -0.01 0.01 -0.04 10.20 10.18 1i6cA2 TRP 6 HE3 0.10 0.04 -0.24 -0.04 7.59 7.44 1i6cA2 TRP 6 HZ2 0.07 0.02 -0.01 -0.04 7.44 7.48 1i6cA2 TRP 6 HZ3 0.16 -0.05 -0.12 -0.04 7.13 7.08 1i6cA2 TRP 6 HH2 0.26 0.01 -0.01 -0.04 7.19 7.41 1i6cA2 GLU 7 H 0.52 0.47 0.20 -0.55 8.60 9.23 1i6cA2 GLU 7 HA -0.30 0.05 0.05 -0.75 4.29 3.34 1i6cA2 GLU 7 HB2 0.21 0.12 0.01 -0.04 2.09 2.38 1i6cA2 GLU 7 HB3 0.23 -0.06 -0.07 -0.04 1.99 2.04 1i6cA2 GLU 7 HG2 -0.14 0.07 0.05 -0.04 2.34 2.29 1i6cA2 GLU 7 HG3 -0.10 -0.02 0.08 -0.04 2.34 2.25 1i6cA2 LYS 8 H -0.09 0.10 0.06 -0.55 8.42 7.94 1i6cA2 LYS 8 HA -0.34 0.05 0.72 -0.75 4.32 4.00 1i6cA2 LYS 8 HB2 -0.81 0.02 -0.04 -0.04 1.87 1.00 1i6cA2 LYS 8 HB3 -0.51 -0.01 0.07 -0.04 1.79 1.30 1i6cA2 LYS 8 HG2 -0.13 0.02 0.02 -0.04 1.46 1.34 1i6cA2 LYS 8 HG3 -0.23 -0.03 0.12 -0.04 1.46 1.29 1i6cA2 LYS 8 HD2 -0.20 0.00 -0.24 -0.04 1.69 1.21 1i6cA2 LYS 8 HD3 -0.14 0.01 -0.07 -0.04 1.68 1.43 1i6cA2 LYS 8 HE2 -0.09 0.01 -0.02 -0.04 2.99 2.84 1i6cA2 LYS 8 HE3 -0.11 0.01 0.01 -0.04 2.99 2.86 1i6cA2 ARG 9 H -0.38 0.33 0.11 -0.55 8.46 7.96 1i6cA2 ARG 9 HA -0.26 0.09 0.79 -0.75 4.34 4.21 1i6cA2 ARG 9 HB2 -0.91 0.08 0.06 -0.04 1.90 1.10 1i6cA2 ARG 9 HB3 -0.59 0.04 -0.07 -0.04 1.80 1.14 1i6cA2 ARG 9 HG2 -0.12 0.05 -0.25 -0.04 1.67 1.30 1i6cA2 ARG 9 HG3 -0.01 0.11 -0.35 -0.04 1.67 1.39 1i6cA2 ARG 9 HD2 -0.55 -0.03 -0.12 -0.04 3.22 2.48 1i6cA2 ARG 9 HD3 -0.24 0.01 -0.09 -0.04 3.22 2.87 1i6cA2 MET 10 H -0.20 0.17 0.13 -0.55 8.47 8.02 1i6cA2 MET 10 HA -0.05 0.01 0.71 -0.75 4.52 4.43 1i6cA2 MET 10 HB2 -0.05 0.01 0.09 -0.04 2.15 2.16 1i6cA2 MET 10 HB3 0.01 0.10 -0.04 -0.04 2.03 2.06 1i6cA2 MET 10 HG2 -0.04 -0.05 -0.05 -0.04 2.63 2.45 1i6cA2 MET 10 HG3 -0.04 0.02 -0.01 -0.04 2.56 2.49 1i6cA2 MET 10 HE3 0.05 0.00 -0.21 -0.04 2.10 1.91 1i6cA2 SER 11 H 0.16 0.45 0.39 -0.55 8.46 8.91 1i6cA2 SER 11 HA 0.40 0.04 0.46 -0.75 4.49 4.64 1i6cA2 SER 11 HB2 0.37 0.13 0.16 -0.04 3.95 4.57 1i6cA2 SER 11 HB3 0.19 -0.16 0.15 -0.04 3.93 4.07 1i6cA2 ARG 12 H 0.12 0.13 0.09 -0.55 8.46 8.25 1i6cA2 ARG 12 HA 0.05 0.15 0.43 -0.75 4.34 4.21 1i6cA2 ARG 12 HB2 0.02 0.02 0.15 -0.04 1.90 2.05 1i6cA2 ARG 12 HB3 0.05 0.05 0.10 -0.04 1.80 1.95 1i6cA2 ARG 12 HG2 0.01 -0.06 0.07 -0.04 1.67 1.65 1i6cA2 ARG 12 HG3 0.01 0.01 0.11 -0.04 1.67 1.76 1i6cA2 ARG 12 HD2 -0.03 -0.00 0.02 -0.04 3.22 3.17 1i6cA2 ARG 12 HD3 -0.01 0.01 0.04 -0.04 3.22 3.21 1i6cA2 SER 13 H 0.06 0.47 -0.45 -0.55 8.46 7.99 1i6cA2 SER 13 HA 0.03 0.11 0.53 -0.75 4.49 4.41 1i6cA2 SER 13 HB2 0.04 0.05 0.05 -0.04 3.95 4.04 1i6cA2 SER 13 HB3 0.04 0.16 -0.16 -0.04 3.93 3.93 1i6cA2 SER 14 H 0.06 0.13 -0.05 -0.55 8.46 8.05 1i6cA2 SER 14 HA 0.04 0.04 0.36 -0.75 4.49 4.18 1i6cA2 SER 14 HB2 0.02 0.19 0.08 -0.04 3.95 4.20 1i6cA2 SER 14 HB3 0.02 -0.03 0.06 -0.04 3.93 3.94 1i6cA2 GLY 15 H 0.06 0.15 0.06 -0.55 8.43 8.16 1i6cA2 GLY 15 HA2 0.03 0.07 0.29 -0.51 4.01 3.88 1i6cA2 GLY 15 HA3 0.05 0.11 0.59 -0.51 4.01 4.25 1i6cA2 ARG 16 H 0.15 0.14 0.17 -0.55 8.46 8.37 1i6cA2 ARG 16 HA 0.09 0.19 0.77 -0.75 4.34 4.63 1i6cA2 ARG 16 HB2 0.17 -0.03 -0.01 -0.04 1.90 1.98 1i6cA2 ARG 16 HB3 0.23 0.14 0.01 -0.04 1.80 2.14 1i6cA2 ARG 16 HG2 -0.39 0.03 0.01 -0.04 1.67 1.27 1i6cA2 ARG 16 HG3 -0.07 0.06 0.09 -0.04 1.67 1.70 1i6cA2 ARG 16 HD2 -0.05 -0.10 -0.51 -0.04 3.22 2.52 1i6cA2 ARG 16 HD3 -0.21 -0.02 -0.11 -0.04 3.22 2.84 1i6cA2 VAL 17 H 0.22 0.24 0.19 -0.55 8.24 8.34 1i6cA2 VAL 17 HA 0.09 0.12 0.95 -0.75 4.13 4.54 1i6cA2 VAL 17 HB -0.01 -0.02 -0.07 -0.04 2.12 1.98 1i6cA2 VAL 17 HG13 0.11 0.01 0.03 -0.04 0.97 1.08 1i6cA2 VAL 17 HG23 -0.19 -0.00 -0.29 -0.04 0.95 0.43 1i6cA2 TYR 18 H -0.17 0.77 0.30 -0.55 8.29 8.64 1i6cA2 TYR 18 HA 0.22 0.22 0.91 -0.75 4.56 5.15 1i6cA2 TYR 18 HB2 -0.49 0.17 0.12 -0.04 3.06 2.82 1i6cA2 TYR 18 HB3 -0.31 -0.08 -0.03 -0.04 2.98 2.52 1i6cA2 TYR 18 HD2 0.02 -0.06 -0.19 -0.04 7.15 6.88 1i6cA2 TYR 18 HE2 -0.15 0.01 -0.22 -0.04 6.85 6.46 1i6cA2 TYR 19 H 0.30 0.09 -0.22 -0.55 8.29 7.91 1i6cA2 TYR 19 HA 0.16 0.15 0.80 -0.75 4.56 4.92 1i6cA2 TYR 19 HB2 0.05 -0.01 -0.19 -0.04 3.06 2.87 1i6cA2 TYR 19 HB3 0.04 0.08 -0.14 -0.04 2.98 2.92 1i6cA2 TYR 19 HD2 0.14 0.03 -0.35 -0.04 7.15 6.94 1i6cA2 TYR 19 HE2 0.27 0.06 -0.05 -0.04 6.85 7.09 1i6cA2 PHE 20 H 0.42 0.42 0.20 -0.55 8.34 8.83 1i6cA2 PHE 20 HA 0.13 0.36 0.93 -0.75 4.62 5.29 1i6cA2 PHE 20 HB2 0.19 -0.01 -0.25 -0.04 3.15 3.04 1i6cA2 PHE 20 HB3 0.15 0.13 0.05 -0.04 3.06 3.36 1i6cA2 PHE 20 HD2 0.25 -0.03 -0.31 -0.04 7.28 7.16 1i6cA2 PHE 20 HE2 0.21 -0.05 -0.22 -0.04 7.38 7.28 1i6cA2 PHE 20 HZ 0.10 0.03 -0.05 -0.04 7.32 7.35 1i6cA2 ASN 21 H -0.83 0.29 0.21 -0.55 8.53 7.65 1i6cA2 ASN 21 HA -0.27 0.33 0.78 -0.75 4.76 4.85 1i6cA2 ASN 21 HB2 -0.21 -0.02 0.00 -0.04 2.88 2.61 1i6cA2 ASN 21 HB3 -0.30 -0.22 0.09 -0.04 2.79 2.32 1i6cA2 ASN 21 HD21 -0.18 -0.05 0.02 -0.04 7.03 6.77 1i6cA2 ASN 21 HD22 -0.09 0.36 -0.01 -0.04 7.74 7.96 1i6cA2 HIS 22 H -0.50 0.92 0.28 -0.55 8.41 8.57 1i6cA2 HIS 22 HA 0.00 0.06 0.49 -0.75 4.63 4.42 1i6cA2 HIS 22 HB2 0.04 -0.02 0.15 -0.04 3.26 3.39 1i6cA2 HIS 22 HB3 0.08 -0.01 0.01 -0.04 3.20 3.24 1i6cA2 HIS 22 HD2 0.06 -0.05 -0.05 -0.04 6.97 6.89 1i6cA2 HIS 22 HE1 0.22 -0.02 -0.45 -0.04 7.75 7.46 1i6cA2 ILE 23 H -0.02 0.23 0.13 -0.55 8.25 8.04 1i6cA2 ILE 23 HA 0.03 0.10 0.40 -0.75 4.18 3.95 1i6cA2 ILE 23 HB -0.01 0.09 0.11 -0.04 1.89 2.04 1i6cA2 ILE 23 HG12 0.03 0.04 0.14 -0.04 1.49 1.66 1i6cA2 ILE 23 HG13 0.03 0.00 0.01 -0.04 1.21 1.21 1i6cA2 ILE 23 HG23 0.01 -0.00 -0.04 -0.04 0.93 0.86 1i6cA2 ILE 23 HD13 0.07 -0.01 -0.04 -0.04 0.88 0.86 1i6cA2 THR 24 H -0.08 0.05 -0.12 -0.55 8.28 7.58 1i6cA2 THR 24 HA -0.04 0.08 0.59 -0.75 4.39 4.27 1i6cA2 THR 24 HB -0.13 -0.10 -0.04 -0.04 4.32 4.01 1i6cA2 THR 24 HG23 -0.07 0.00 -0.22 -0.04 1.22 0.89 1i6cA2 ASN 25 H -0.19 -0.02 -0.42 -0.55 8.53 7.35 1i6cA2 ASN 25 HA -0.20 0.14 0.37 -0.75 4.76 4.32 1i6cA2 ASN 25 HB2 0.04 0.10 -0.12 -0.04 2.88 2.85 1i6cA2 ASN 25 HB3 0.02 0.13 0.26 -0.04 2.79 3.15 1i6cA2 ASN 25 HD21 0.07 0.02 0.09 -0.04 7.03 7.17 1i6cA2 ASN 25 HD22 0.13 -0.06 -0.01 -0.04 7.74 7.75 1i6cA2 ALA 26 H -0.50 0.27 0.13 -0.55 8.40 7.75 1i6cA2 ALA 26 HA -0.01 0.13 0.77 -0.75 4.34 4.48 1i6cA2 ALA 26 HB3 -0.09 0.03 -0.11 -0.04 1.41 1.20 1i6cA2 SER 27 H 0.08 0.17 0.11 -0.55 8.46 8.28 1i6cA2 SER 27 HA 0.35 0.21 0.75 -0.75 4.49 5.04 1i6cA2 SER 27 HB2 -0.21 0.04 -0.06 -0.04 3.95 3.68 1i6cA2 SER 27 HB3 0.17 -0.00 -0.03 -0.04 3.93 4.03 1i6cA2 GLN 28 H 0.10 0.46 0.18 -0.55 8.47 8.66 1i6cA2 GLN 28 HA -0.41 0.16 0.62 -0.75 4.36 3.98 1i6cA2 GLN 28 HB2 -0.05 -0.09 0.17 -0.04 2.15 2.15 1i6cA2 GLN 28 HB3 -0.08 0.16 -0.13 -0.04 2.02 1.92 1i6cA2 GLN 28 HG2 -0.04 0.02 -0.08 -0.04 2.40 2.26 1i6cA2 GLN 28 HG3 0.01 0.25 -0.06 -0.04 2.39 2.55 1i6cA2 GLN 28 HE21 -0.06 0.03 0.02 -0.04 6.97 6.93 1i6cA2 GLN 28 HE22 -0.11 0.42 0.18 -0.04 7.69 8.14 1i6cA2 TRP 29 H 0.07 0.12 0.22 -0.55 7.97 7.83 1i6cA2 TRP 29 HA 0.21 0.21 0.86 -0.75 4.62 5.15 1i6cA2 TRP 29 HB2 0.04 -0.00 0.06 -0.04 3.23 3.29 1i6cA2 TRP 29 HB3 0.08 0.04 0.19 -0.04 3.23 3.50 1i6cA2 TRP 29 HD1 0.04 -0.01 -0.04 -0.04 7.22 7.17 1i6cA2 TRP 29 HE1 0.03 -0.00 -0.05 -0.04 10.20 10.15 1i6cA2 TRP 29 HE3 0.17 0.22 0.11 -0.04 7.59 8.05 1i6cA2 TRP 29 HZ2 0.03 -0.00 -0.05 -0.04 7.44 7.38 1i6cA2 TRP 29 HZ3 0.17 -0.09 -0.30 -0.04 7.13 6.87 1i6cA2 TRP 29 HH2 0.07 -0.04 -0.07 -0.04 7.19 7.11 1i6cA2 GLU 30 H 0.04 0.01 0.16 -0.55 8.60 8.26 1i6cA2 GLU 30 HA -0.30 0.17 0.92 -0.75 4.29 4.32 1i6cA2 GLU 30 HB2 0.00 0.01 -0.12 -0.04 2.09 1.94 1i6cA2 GLU 30 HB3 -0.06 -0.03 0.04 -0.04 1.99 1.90 1i6cA2 GLU 30 HG2 -0.16 0.28 -0.15 -0.04 2.34 2.26 1i6cA2 GLU 30 HG3 -0.14 -0.03 0.07 -0.04 2.34 2.21 1i6cA2 ARG 31 H -0.71 0.15 0.15 -0.55 8.46 7.50 1i6cA2 ARG 31 HA -0.56 0.09 0.54 -0.75 4.34 3.65 1i6cA2 ARG 31 HB2 0.01 0.01 0.11 -0.04 1.90 1.99 1i6cA2 ARG 31 HB3 -0.25 0.03 0.17 -0.04 1.80 1.71 1i6cA2 ARG 31 HG2 -0.08 -0.10 -0.19 -0.04 1.67 1.26 1i6cA2 ARG 31 HG3 0.09 0.03 0.00 -0.04 1.67 1.75 1i6cA2 ARG 31 HD2 -0.00 0.06 0.01 -0.04 3.22 3.24 1i6cA2 ARG 31 HD3 0.01 0.02 0.04 -0.04 3.22 3.25 1i6cA2 PRO 32 HA -0.22 0.11 0.21 -0.51 4.44 4.03 1i6cA2 PRO 32 HB2 -0.22 0.03 0.08 -0.04 2.28 2.13 1i6cA2 PRO 32 HB3 -0.35 0.05 0.14 -0.04 2.02 1.82 1i6cA2 PRO 32 HG2 -0.27 0.04 -0.00 -0.04 2.03 1.75 1i6cA2 PRO 32 HG3 -0.78 0.04 0.07 -0.04 2.03 1.32 1i6cA2 PRO 32 HD2 -0.57 0.06 0.17 -0.04 3.68 3.30 1i6cA2 PRO 32 HD3 -0.93 0.14 0.15 -0.04 3.65 2.97 1i6cA2 SER 33 H -0.14 0.16 -0.98 -0.55 8.46 6.95 1i6cA2 SER 33 HA -0.05 0.05 0.27 -0.75 4.49 4.00 1i6cA2 SER 33 HB2 -0.07 0.07 -0.47 -0.04 3.95 3.44 1i6cA2 SER 33 HB3 -0.05 0.04 -0.51 -0.04 3.93 3.38 1i6cA2 GLY 34 H -0.06 0.66 0.25 -0.55 8.43 8.73 1i6cA2 GLY 34 HA2 -0.03 0.02 0.37 -0.51 4.01 3.86 1i6cA2 GLY 34 HA3 -0.02 0.05 0.55 -0.51 4.01 4.08 1i6cA2 ASN 35 H -0.02 0.44 -0.21 -0.55 8.53 8.20 1i6cA2 ASN 35 HA -0.02 0.17 0.55 -0.75 4.76 4.71 1i6cA2 ASN 35 HB2 -0.01 -0.07 0.13 -0.04 2.88 2.89 1i6cA2 ASN 35 HB3 -0.01 -0.02 0.03 -0.04 2.79 2.75 1i6cA2 ASN 35 HD21 -0.01 0.28 0.13 -0.04 7.03 7.38 1i6cA2 ASN 35 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.61 1i6cA2 SER 36 H -0.01 0.09 0.06 -0.55 8.46 8.06 1i6cA2 SER 36 HA -0.01 0.03 0.25 -0.75 4.49 4.01 1i6cA2 SER 36 HB2 -0.01 0.07 0.04 -0.04 3.95 4.02 1i6cA2 SER 36 HB3 -0.01 0.02 -0.32 -0.04 3.93 3.58 1i6cA2 SER 37 H -0.02 0.34 0.08 -0.55 8.46 8.32 1i6cA2 SER 37 HA -0.03 0.14 0.69 -0.75 4.49 4.53 1i6cA2 SER 37 HB2 -0.03 0.04 0.06 -0.04 3.95 3.99 1i6cA2 SER 37 HB3 -0.02 -0.02 0.16 -0.04 3.93 4.02 1i6cA2 SER 38 H -0.01 0.24 0.02 -0.55 8.46 8.16 1i6cA2 SER 38 HA -0.00 0.21 0.65 -0.75 4.49 4.59 1i6cA2 SER 38 HB2 -0.01 -0.06 0.12 -0.04 3.95 3.96 1i6cA2 SER 38 HB3 -0.00 0.03 0.04 -0.04 3.93 3.95 1i6cA2 GLY 39 H -0.01 0.14 0.06 -0.55 8.43 8.08 1i6cA2 GLY 39 HA2 -0.00 0.27 0.08 -0.51 4.01 3.84 1i6cA2 GLY 39 HA3 -0.00 0.11 0.20 -0.51 4.01 3.80