============================================================================= 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 11.169 40.021 -99.200 -91.000 TRP6 6 1.020 -39.073 9.705 38.582 -99.200 -91.000 TYR 18 0.840 -39.611 -0.796 43.032 -99.200 -91.000 TYR 19 0.840 -42.872 5.551 37.823 -99.200 -91.000 PHE 20 1.000 -36.520 3.098 46.437 -99.200 -91.000 HIS 22 0.900 -32.517 6.504 43.995 -99.200 -91.000 TRP 29 1.040 -48.699 0.940 38.937 -99.200 -91.000 TRP6 29 1.020 -47.767 -0.757 37.605 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6cA7 LYS 1 HA -0.06 -0.05 0.09 -0.75 4.32 3.55 1i6cA7 LYS 1 HB2 -0.02 0.02 -0.15 -0.04 1.87 1.69 1i6cA7 LYS 1 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.76 1i6cA7 LYS 1 HG2 -0.01 -0.01 0.00 -0.04 1.46 1.40 1i6cA7 LYS 1 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.37 1i6cA7 LYS 1 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1i6cA7 LYS 1 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.63 1i6cA7 LYS 1 HE2 0.03 -0.05 -0.07 -0.04 2.99 2.86 1i6cA7 LYS 1 HE3 0.02 -0.04 0.00 -0.04 2.99 2.93 1i6cA7 LEU 2 H -0.13 0.02 0.03 -0.55 8.37 7.74 1i6cA7 LEU 2 HA -0.12 0.15 0.59 -0.75 4.35 4.22 1i6cA7 LEU 2 HB2 -0.11 -0.11 -0.32 -0.04 1.64 1.07 1i6cA7 LEU 2 HB3 -0.08 0.12 -0.47 -0.04 1.64 1.17 1i6cA7 LEU 2 HG -0.43 0.03 -0.08 -0.04 1.64 1.12 1i6cA7 LEU 2 HD13 -0.93 -0.05 -0.29 -0.04 0.93 -0.38 1i6cA7 LEU 2 HD23 -0.20 0.01 -0.20 -0.04 0.89 0.46 1i6cA7 PRO 3 HA -0.43 -0.02 0.09 -0.51 4.44 3.56 1i6cA7 PRO 3 HB2 -0.05 0.03 0.04 -0.04 2.28 2.26 1i6cA7 PRO 3 HB3 -0.60 -0.01 0.09 -0.04 2.02 1.46 1i6cA7 PRO 3 HG2 -0.15 0.06 0.10 -0.04 2.03 2.00 1i6cA7 PRO 3 HG3 -0.23 0.06 0.10 -0.04 2.03 1.93 1i6cA7 PRO 3 HD2 -0.28 0.11 0.23 -0.04 3.68 3.69 1i6cA7 PRO 3 HD3 -0.64 0.09 0.07 -0.04 3.65 3.13 1i6cA7 PRO 4 HA 0.04 0.03 0.40 -0.51 4.44 4.41 1i6cA7 PRO 4 HB2 -0.01 0.03 0.13 -0.04 2.28 2.39 1i6cA7 PRO 4 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1i6cA7 PRO 4 HG2 -0.04 0.03 0.05 -0.04 2.03 2.02 1i6cA7 PRO 4 HG3 -0.03 0.05 0.02 -0.04 2.03 2.02 1i6cA7 PRO 4 HD2 -0.07 0.11 -0.42 -0.04 3.68 3.26 1i6cA7 PRO 4 HD3 -0.04 0.09 0.04 -0.04 3.65 3.69 1i6cA7 GLY 5 H 0.08 0.34 0.50 -0.55 8.43 8.80 1i6cA7 GLY 5 HA2 -0.03 0.03 0.44 -0.51 4.01 3.94 1i6cA7 GLY 5 HA3 -0.08 -0.00 0.82 -0.51 4.01 4.23 1i6cA7 TRP 6 H 0.22 0.17 0.19 -0.55 7.97 8.01 1i6cA7 TRP 6 HA -0.37 0.34 0.99 -0.75 4.62 4.84 1i6cA7 TRP 6 HB2 -0.06 -0.02 -0.19 -0.04 3.23 2.92 1i6cA7 TRP 6 HB3 -0.11 0.12 -0.28 -0.04 3.23 2.91 1i6cA7 TRP 6 HD1 -0.04 0.20 0.17 -0.04 7.22 7.50 1i6cA7 TRP 6 HE1 -0.00 0.00 0.00 -0.04 10.20 10.16 1i6cA7 TRP 6 HE3 0.06 -0.03 -0.27 -0.04 7.59 7.31 1i6cA7 TRP 6 HZ2 0.04 0.02 -0.03 -0.04 7.44 7.43 1i6cA7 TRP 6 HZ3 -0.02 -0.05 -0.06 -0.04 7.13 6.96 1i6cA7 TRP 6 HH2 0.18 0.02 -0.03 -0.04 7.19 7.32 1i6cA7 GLU 7 H 0.45 0.41 0.20 -0.55 8.60 9.12 1i6cA7 GLU 7 HA -0.46 0.01 0.06 -0.75 4.29 3.15 1i6cA7 GLU 7 HB2 0.12 0.08 -0.02 -0.04 2.09 2.23 1i6cA7 GLU 7 HB3 0.10 -0.01 -0.05 -0.04 1.99 1.99 1i6cA7 GLU 7 HG2 -0.34 -0.01 0.15 -0.04 2.34 2.11 1i6cA7 GLU 7 HG3 -0.11 -0.03 0.05 -0.04 2.34 2.20 1i6cA7 LYS 8 H 0.03 0.08 0.08 -0.55 8.42 8.05 1i6cA7 LYS 8 HA -0.19 0.12 0.97 -0.75 4.32 4.47 1i6cA7 LYS 8 HB2 -0.79 0.10 0.05 -0.04 1.87 1.19 1i6cA7 LYS 8 HB3 -0.98 -0.06 0.09 -0.04 1.79 0.80 1i6cA7 LYS 8 HG2 -0.32 0.00 0.02 -0.04 1.46 1.13 1i6cA7 LYS 8 HG3 -0.22 -0.05 0.12 -0.04 1.46 1.27 1i6cA7 LYS 8 HD2 -0.24 0.03 -0.20 -0.04 1.69 1.24 1i6cA7 LYS 8 HD3 -0.23 0.00 -0.05 -0.04 1.68 1.36 1i6cA7 LYS 8 HE2 -0.12 0.00 -0.02 -0.04 2.99 2.81 1i6cA7 LYS 8 HE3 -0.13 0.00 0.01 -0.04 2.99 2.83 1i6cA7 ARG 9 H -0.40 0.76 0.39 -0.55 8.46 8.65 1i6cA7 ARG 9 HA -0.20 0.12 0.72 -0.75 4.34 4.22 1i6cA7 ARG 9 HB2 -1.38 -0.03 -0.11 -0.04 1.90 0.34 1i6cA7 ARG 9 HB3 -0.39 0.03 -0.06 -0.04 1.80 1.34 1i6cA7 ARG 9 HG2 -0.08 0.20 -0.15 -0.04 1.67 1.60 1i6cA7 ARG 9 HG3 -0.33 -0.02 -0.13 -0.04 1.67 1.15 1i6cA7 ARG 9 HD2 0.09 0.01 -0.12 -0.04 3.22 3.16 1i6cA7 ARG 9 HD3 -0.10 -0.02 -0.07 -0.04 3.22 2.98 1i6cA7 MET 10 H -0.12 0.17 0.13 -0.55 8.47 8.10 1i6cA7 MET 10 HA 0.02 0.11 0.85 -0.75 4.52 4.75 1i6cA7 MET 10 HB2 -0.01 -0.01 0.14 -0.04 2.15 2.23 1i6cA7 MET 10 HB3 0.04 0.01 -0.07 -0.04 2.03 1.96 1i6cA7 MET 10 HG2 -0.03 -0.01 -0.03 -0.04 2.63 2.52 1i6cA7 MET 10 HG3 0.00 0.00 -0.02 -0.04 2.56 2.50 1i6cA7 MET 10 HE3 0.01 -0.02 -0.11 -0.04 2.10 1.94 1i6cA7 SER 11 H 0.23 0.43 0.14 -0.55 8.46 8.70 1i6cA7 SER 11 HA 0.26 0.11 0.43 -0.75 4.49 4.54 1i6cA7 SER 11 HB2 0.37 0.11 -0.29 -0.04 3.95 4.09 1i6cA7 SER 11 HB3 0.20 -0.14 0.10 -0.04 3.93 4.04 1i6cA7 ARG 12 H 0.11 0.46 0.14 -0.55 8.46 8.62 1i6cA7 ARG 12 HA 0.04 0.06 0.55 -0.75 4.34 4.24 1i6cA7 ARG 12 HB2 0.02 0.02 0.12 -0.04 1.90 2.02 1i6cA7 ARG 12 HB3 0.03 0.03 0.09 -0.04 1.80 1.92 1i6cA7 ARG 12 HG2 0.03 -0.03 0.13 -0.04 1.67 1.75 1i6cA7 ARG 12 HG3 0.00 0.01 0.14 -0.04 1.67 1.78 1i6cA7 ARG 12 HD2 0.01 -0.01 0.05 -0.04 3.22 3.22 1i6cA7 ARG 12 HD3 0.03 0.03 0.06 -0.04 3.22 3.29 1i6cA7 SER 13 H 0.03 0.39 -0.12 -0.55 8.46 8.22 1i6cA7 SER 13 HA -0.00 0.15 0.61 -0.75 4.49 4.50 1i6cA7 SER 13 HB2 -0.03 0.12 -0.28 -0.04 3.95 3.72 1i6cA7 SER 13 HB3 -0.00 -0.10 -0.13 -0.04 3.93 3.65 1i6cA7 SER 14 H 0.03 0.09 0.05 -0.55 8.46 8.08 1i6cA7 SER 14 HA 0.02 0.18 0.47 -0.75 4.49 4.40 1i6cA7 SER 14 HB2 -0.00 0.08 -0.13 -0.04 3.95 3.85 1i6cA7 SER 14 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.94 1i6cA7 GLY 15 H 0.05 0.09 0.18 -0.55 8.43 8.21 1i6cA7 GLY 15 HA2 0.06 0.03 0.34 -0.51 4.01 3.92 1i6cA7 GLY 15 HA3 0.05 0.07 0.41 -0.51 4.01 4.03 1i6cA7 ARG 16 H 0.12 0.11 0.11 -0.55 8.46 8.25 1i6cA7 ARG 16 HA 0.26 0.24 0.92 -0.75 4.34 5.00 1i6cA7 ARG 16 HB2 0.20 -0.12 0.01 -0.04 1.90 1.96 1i6cA7 ARG 16 HB3 0.50 0.28 0.13 -0.04 1.80 2.67 1i6cA7 ARG 16 HG2 0.01 0.00 0.01 -0.04 1.67 1.65 1i6cA7 ARG 16 HG3 0.16 0.02 0.07 -0.04 1.67 1.88 1i6cA7 ARG 16 HD2 0.06 0.19 -0.42 -0.04 3.22 3.00 1i6cA7 ARG 16 HD3 0.04 -0.16 -0.24 -0.04 3.22 2.82 1i6cA7 VAL 17 H 0.41 0.20 0.22 -0.55 8.24 8.52 1i6cA7 VAL 17 HA 0.09 0.07 0.85 -0.75 4.13 4.39 1i6cA7 VAL 17 HB -0.03 -0.02 0.10 -0.04 2.12 2.14 1i6cA7 VAL 17 HG13 -0.29 0.01 0.02 -0.04 0.97 0.67 1i6cA7 VAL 17 HG23 -0.22 0.02 -0.05 -0.04 0.95 0.66 1i6cA7 TYR 18 H -0.01 0.80 0.34 -0.55 8.29 8.86 1i6cA7 TYR 18 HA 0.22 0.12 0.37 -0.75 4.56 4.51 1i6cA7 TYR 18 HB2 0.22 0.25 0.24 -0.04 3.06 3.73 1i6cA7 TYR 18 HB3 0.21 -0.01 -0.00 -0.04 2.98 3.13 1i6cA7 TYR 18 HD2 0.13 -0.01 -0.27 -0.04 7.15 6.96 1i6cA7 TYR 18 HE2 -0.16 0.07 -0.33 -0.04 6.85 6.39 1i6cA7 TYR 19 H 0.44 0.70 0.15 -0.55 8.29 9.03 1i6cA7 TYR 19 HA 0.10 0.08 0.84 -0.75 4.56 4.83 1i6cA7 TYR 19 HB2 -0.01 0.00 -0.23 -0.04 3.06 2.78 1i6cA7 TYR 19 HB3 -0.05 0.02 -0.19 -0.04 2.98 2.71 1i6cA7 TYR 19 HD2 -0.19 -0.02 -0.42 -0.04 7.15 6.48 1i6cA7 TYR 19 HE2 -0.08 0.05 -0.07 -0.04 6.85 6.71 1i6cA7 PHE 20 H 0.39 0.20 -0.02 -0.55 8.34 8.35 1i6cA7 PHE 20 HA 0.18 0.32 0.89 -0.75 4.62 5.26 1i6cA7 PHE 20 HB2 0.14 -0.05 -0.47 -0.04 3.15 2.74 1i6cA7 PHE 20 HB3 0.11 0.15 -0.02 -0.04 3.06 3.25 1i6cA7 PHE 20 HD2 0.32 -0.01 -0.29 -0.04 7.28 7.26 1i6cA7 PHE 20 HE2 0.21 -0.04 -0.20 -0.04 7.38 7.30 1i6cA7 PHE 20 HZ 0.13 0.03 -0.05 -0.04 7.32 7.39 1i6cA7 ASN 21 H -0.29 0.40 0.19 -0.55 8.53 8.28 1i6cA7 ASN 21 HA -0.24 0.22 0.66 -0.75 4.76 4.65 1i6cA7 ASN 21 HB2 -0.16 0.14 0.25 -0.04 2.88 3.07 1i6cA7 ASN 21 HB3 -0.25 -0.28 0.19 -0.04 2.79 2.40 1i6cA7 ASN 21 HD21 -0.19 -0.04 -0.03 -0.04 7.03 6.73 1i6cA7 ASN 21 HD22 -0.09 0.37 0.06 -0.04 7.74 8.04 1i6cA7 HIS 22 H -0.57 0.81 0.31 -0.55 8.41 8.42 1i6cA7 HIS 22 HA -0.13 0.08 0.43 -0.75 4.63 4.25 1i6cA7 HIS 22 HB2 0.02 -0.02 0.10 -0.04 3.26 3.32 1i6cA7 HIS 22 HB3 0.08 -0.01 0.02 -0.04 3.20 3.24 1i6cA7 HIS 22 HD2 0.03 -0.05 -0.03 -0.04 6.97 6.87 1i6cA7 HIS 22 HE1 0.14 0.02 -0.26 -0.04 7.75 7.60 1i6cA7 ILE 23 H -0.07 0.20 0.09 -0.55 8.25 7.92 1i6cA7 ILE 23 HA 0.03 0.11 0.39 -0.75 4.18 3.96 1i6cA7 ILE 23 HB -0.02 0.03 0.13 -0.04 1.89 2.00 1i6cA7 ILE 23 HG12 0.04 -0.03 0.05 -0.04 1.49 1.51 1i6cA7 ILE 23 HG13 -0.02 0.03 0.24 -0.04 1.21 1.42 1i6cA7 ILE 23 HG23 0.01 -0.00 -0.01 -0.04 0.93 0.89 1i6cA7 ILE 23 HD13 0.01 0.00 -0.01 -0.04 0.88 0.84 1i6cA7 THR 24 H -0.07 0.04 -0.06 -0.55 8.28 7.63 1i6cA7 THR 24 HA -0.02 0.08 0.59 -0.75 4.39 4.30 1i6cA7 THR 24 HB -0.08 -0.05 0.03 -0.04 4.32 4.18 1i6cA7 THR 24 HG23 -0.03 0.02 -0.22 -0.04 1.22 0.95 1i6cA7 ASN 25 H -0.18 0.00 -0.33 -0.55 8.53 7.48 1i6cA7 ASN 25 HA -0.27 0.19 0.34 -0.75 4.76 4.26 1i6cA7 ASN 25 HB2 0.09 0.09 0.35 -0.04 2.88 3.37 1i6cA7 ASN 25 HB3 0.25 -0.10 0.11 -0.04 2.79 3.02 1i6cA7 ASN 25 HD21 0.05 0.19 -0.49 -0.04 7.03 6.74 1i6cA7 ASN 25 HD22 0.09 0.03 -0.10 -0.04 7.74 7.72 1i6cA7 ALA 26 H -0.34 0.23 0.14 -0.55 8.40 7.87 1i6cA7 ALA 26 HA 0.07 0.18 0.86 -0.75 4.34 4.70 1i6cA7 ALA 26 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39 1i6cA7 SER 27 H 0.23 0.16 0.07 -0.55 8.46 8.38 1i6cA7 SER 27 HA 0.49 0.25 0.76 -0.75 4.49 5.24 1i6cA7 SER 27 HB2 0.22 0.02 0.04 -0.04 3.95 4.18 1i6cA7 SER 27 HB3 0.38 -0.02 0.00 -0.04 3.93 4.25 1i6cA7 GLN 28 H 0.34 0.61 0.37 -0.55 8.47 9.24 1i6cA7 GLN 28 HA 0.19 0.11 0.20 -0.75 4.36 4.10 1i6cA7 GLN 28 HB2 0.10 -0.15 0.24 -0.04 2.15 2.29 1i6cA7 GLN 28 HB3 0.08 0.20 0.16 -0.04 2.02 2.41 1i6cA7 GLN 28 HG2 0.05 0.08 -0.19 -0.04 2.40 2.30 1i6cA7 GLN 28 HG3 0.01 -0.08 -0.03 -0.04 2.39 2.25 1i6cA7 GLN 28 HE21 -0.18 0.23 0.07 -0.04 6.97 7.05 1i6cA7 GLN 28 HE22 -0.07 -0.08 0.00 -0.04 7.69 7.51 1i6cA7 TRP 29 H 0.22 0.11 0.22 -0.55 7.97 7.97 1i6cA7 TRP 29 HA 0.25 0.10 0.84 -0.75 4.62 5.06 1i6cA7 TRP 29 HB2 0.11 0.07 0.03 -0.04 3.23 3.39 1i6cA7 TRP 29 HB3 0.05 -0.01 0.09 -0.04 3.23 3.33 1i6cA7 TRP 29 HD1 0.01 -0.00 -0.13 -0.04 7.22 7.06 1i6cA7 TRP 29 HE1 0.03 -0.01 -0.02 -0.04 10.20 10.15 1i6cA7 TRP 29 HE3 0.13 0.21 0.17 -0.04 7.59 8.06 1i6cA7 TRP 29 HZ2 0.05 -0.00 0.03 -0.04 7.44 7.48 1i6cA7 TRP 29 HZ3 0.09 -0.21 0.19 -0.04 7.13 7.16 1i6cA7 TRP 29 HH2 0.06 0.00 0.07 -0.04 7.19 7.29 1i6cA7 GLU 30 H -0.12 0.07 0.08 -0.55 8.60 8.08 1i6cA7 GLU 30 HA -0.84 0.17 0.82 -0.75 4.29 3.69 1i6cA7 GLU 30 HB2 -0.12 0.02 -0.11 -0.04 2.09 1.84 1i6cA7 GLU 30 HB3 -0.12 0.01 0.05 -0.04 1.99 1.89 1i6cA7 GLU 30 HG2 -0.09 0.01 0.01 -0.04 2.34 2.22 1i6cA7 GLU 30 HG3 -0.24 0.21 -0.01 -0.04 2.34 2.26 1i6cA7 ARG 31 H -0.79 0.11 0.12 -0.55 8.46 7.34 1i6cA7 ARG 31 HA -0.67 0.07 0.40 -0.75 4.34 3.39 1i6cA7 ARG 31 HB2 -0.23 0.02 0.12 -0.04 1.90 1.77 1i6cA7 ARG 31 HB3 -0.25 -0.00 0.09 -0.04 1.80 1.59 1i6cA7 ARG 31 HG2 -0.11 -0.08 -0.28 -0.04 1.67 1.16 1i6cA7 ARG 31 HG3 0.04 0.01 -0.05 -0.04 1.67 1.63 1i6cA7 ARG 31 HD2 0.05 0.02 -0.11 -0.04 3.22 3.14 1i6cA7 ARG 31 HD3 0.06 -0.03 -0.01 -0.04 3.22 3.20 1i6cA7 PRO 32 HA -0.22 0.20 0.56 -0.51 4.44 4.47 1i6cA7 PRO 32 HB2 -0.19 0.02 0.20 -0.04 2.28 2.26 1i6cA7 PRO 32 HB3 -0.32 0.04 0.16 -0.04 2.02 1.86 1i6cA7 PRO 32 HG2 -0.22 0.03 -0.03 -0.04 2.03 1.77 1i6cA7 PRO 32 HG3 -0.63 0.02 0.05 -0.04 2.03 1.43 1i6cA7 PRO 32 HD2 -0.58 0.07 0.12 -0.04 3.68 3.24 1i6cA7 PRO 32 HD3 -0.95 0.13 0.08 -0.04 3.65 2.87 1i6cA7 SER 33 H -0.17 0.23 -0.99 -0.55 8.46 6.98 1i6cA7 SER 33 HA -0.07 0.07 0.29 -0.75 4.49 4.02 1i6cA7 SER 33 HB2 -0.07 -0.06 -0.13 -0.04 3.95 3.65 1i6cA7 SER 33 HB3 -0.05 0.07 0.09 -0.04 3.93 4.00 1i6cA7 GLY 34 H -0.05 0.55 -0.02 -0.55 8.43 8.36 1i6cA7 GLY 34 HA2 0.00 0.00 0.32 -0.51 4.01 3.83 1i6cA7 GLY 34 HA3 0.01 0.04 0.45 -0.51 4.01 4.00 1i6cA7 ASN 35 H -0.00 0.46 -0.26 -0.55 8.53 8.18 1i6cA7 ASN 35 HA -0.01 0.16 0.26 -0.75 4.76 4.42 1i6cA7 ASN 35 HB2 0.00 -0.02 0.08 -0.04 2.88 2.90 1i6cA7 ASN 35 HB3 -0.00 -0.02 0.08 -0.04 2.79 2.81 1i6cA7 ASN 35 HD21 0.01 -0.08 -0.35 -0.04 7.03 6.57 1i6cA7 ASN 35 HD22 0.01 0.00 -0.06 -0.04 7.74 7.65 1i6cA7 SER 36 H -0.00 0.09 -0.05 -0.55 8.46 7.95 1i6cA7 SER 36 HA -0.01 0.22 0.69 -0.75 4.49 4.63 1i6cA7 SER 36 HB2 -0.00 0.00 0.11 -0.04 3.95 4.02 1i6cA7 SER 36 HB3 -0.00 0.13 -0.04 -0.04 3.93 3.97 1i6cA7 SER 37 H -0.00 -0.12 0.14 -0.55 8.46 7.93 1i6cA7 SER 37 HA -0.00 0.24 0.48 -0.75 4.49 4.46 1i6cA7 SER 37 HB2 -0.01 0.05 -0.00 -0.04 3.95 3.95 1i6cA7 SER 37 HB3 0.00 -0.06 0.04 -0.04 3.93 3.87 1i6cA7 SER 38 H 0.00 -0.19 0.13 -0.55 8.46 7.86 1i6cA7 SER 38 HA 0.01 0.19 0.45 -0.75 4.49 4.38 1i6cA7 SER 38 HB2 0.01 -0.09 0.06 -0.04 3.95 3.89 1i6cA7 SER 38 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 1i6cA7 GLY 39 H 0.01 0.02 0.11 -0.55 8.43 8.02 1i6cA7 GLY 39 HA2 0.00 0.22 0.35 -0.51 4.01 4.08 1i6cA7 GLY 39 HA3 0.00 0.11 0.25 -0.51 4.01 3.87