============================================================================= 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 -38.254 10.980 39.534 -99.200 -91.000 TRP6 6 1.020 -39.359 9.501 38.105 -99.200 -91.000 TYR 18 0.840 -39.676 -0.817 43.093 -99.200 -91.000 TYR 19 0.840 -42.536 6.310 37.425 -99.200 -91.000 PHE 20 1.000 -36.775 3.174 46.063 -99.200 -91.000 HIS 22 0.900 -32.856 6.084 43.755 -99.200 -91.000 TRP 29 1.040 -48.378 0.149 38.346 -99.200 -91.000 TRP6 29 1.020 -47.244 -1.345 36.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6cA9 LYS 1 HA -0.08 -0.09 0.11 -0.75 4.32 3.50 1i6cA9 LYS 1 HB2 -0.08 -0.03 -0.06 -0.04 1.87 1.66 1i6cA9 LYS 1 HB3 -0.05 -0.00 0.01 -0.04 1.79 1.71 1i6cA9 LYS 1 HG2 -0.04 -0.00 0.00 -0.04 1.46 1.39 1i6cA9 LYS 1 HG3 -0.05 0.02 -0.10 -0.04 1.46 1.29 1i6cA9 LYS 1 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.53 1i6cA9 LYS 1 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 1i6cA9 LYS 1 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.90 1i6cA9 LYS 1 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 1i6cA9 LEU 2 H -0.18 0.06 -0.03 -0.55 8.37 7.67 1i6cA9 LEU 2 HA -0.15 0.14 0.53 -0.75 4.35 4.12 1i6cA9 LEU 2 HB2 -0.44 -0.06 -0.25 -0.04 1.64 0.85 1i6cA9 LEU 2 HB3 -0.20 -0.01 -0.26 -0.04 1.64 1.13 1i6cA9 LEU 2 HG -0.51 -0.03 0.05 -0.04 1.64 1.11 1i6cA9 LEU 2 HD13 -1.38 -0.04 -0.08 -0.04 0.93 -0.61 1i6cA9 LEU 2 HD23 -0.01 0.09 -0.16 -0.04 0.89 0.76 1i6cA9 PRO 3 HA -0.40 -0.03 -0.28 -0.51 4.44 3.22 1i6cA9 PRO 3 HB2 -0.12 0.01 -0.02 -0.04 2.28 2.12 1i6cA9 PRO 3 HB3 -1.15 -0.03 0.05 -0.04 2.02 0.84 1i6cA9 PRO 3 HG2 -0.14 0.10 0.04 -0.04 2.03 1.99 1i6cA9 PRO 3 HG3 -0.26 -0.01 0.02 -0.04 2.03 1.75 1i6cA9 PRO 3 HD2 -0.21 0.14 -0.03 -0.04 3.68 3.53 1i6cA9 PRO 3 HD3 -0.49 0.01 0.16 -0.04 3.65 3.30 1i6cA9 PRO 4 HA 0.07 -0.01 0.38 -0.51 4.44 4.37 1i6cA9 PRO 4 HB2 0.01 0.03 0.14 -0.04 2.28 2.42 1i6cA9 PRO 4 HB3 0.02 0.01 0.13 -0.04 2.02 2.13 1i6cA9 PRO 4 HG2 -0.02 0.06 0.15 -0.04 2.03 2.17 1i6cA9 PRO 4 HG3 -0.02 0.03 0.08 -0.04 2.03 2.09 1i6cA9 PRO 4 HD2 -0.06 0.33 0.21 -0.04 3.68 4.11 1i6cA9 PRO 4 HD3 -0.03 0.05 0.15 -0.04 3.65 3.79 1i6cA9 GLY 5 H 0.15 0.21 0.43 -0.55 8.43 8.67 1i6cA9 GLY 5 HA2 0.11 0.02 0.42 -0.51 4.01 4.05 1i6cA9 GLY 5 HA3 0.10 0.03 0.79 -0.51 4.01 4.43 1i6cA9 TRP 6 H 0.40 0.13 0.19 -0.55 7.97 8.14 1i6cA9 TRP 6 HA -0.17 0.27 0.98 -0.75 4.62 4.95 1i6cA9 TRP 6 HB2 -0.16 0.05 0.04 -0.04 3.23 3.12 1i6cA9 TRP 6 HB3 -0.12 0.02 -0.17 -0.04 3.23 2.92 1i6cA9 TRP 6 HD1 -0.07 0.16 0.09 -0.04 7.22 7.36 1i6cA9 TRP 6 HE1 -0.08 -0.00 -0.01 -0.04 10.20 10.07 1i6cA9 TRP 6 HE3 -0.34 -0.05 -0.12 -0.04 7.59 7.04 1i6cA9 TRP 6 HZ2 -0.14 0.01 -0.01 -0.04 7.44 7.26 1i6cA9 TRP 6 HZ3 -1.63 -0.00 -0.02 -0.04 7.13 5.43 1i6cA9 TRP 6 HH2 -0.54 0.01 -0.00 -0.04 7.19 6.61 1i6cA9 GLU 7 H 0.47 0.32 0.22 -0.55 8.60 9.06 1i6cA9 GLU 7 HA -0.30 -0.01 0.02 -0.75 4.29 3.24 1i6cA9 GLU 7 HB2 -0.05 0.16 0.36 -0.04 2.09 2.52 1i6cA9 GLU 7 HB3 0.29 -0.03 -0.02 -0.04 1.99 2.18 1i6cA9 GLU 7 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 1i6cA9 GLU 7 HG3 0.04 0.08 -0.31 -0.04 2.34 2.10 1i6cA9 LYS 8 H -0.11 0.11 0.11 -0.55 8.42 7.97 1i6cA9 LYS 8 HA 0.28 0.15 0.79 -0.75 4.32 4.79 1i6cA9 LYS 8 HB2 0.27 -0.03 0.17 -0.04 1.87 2.23 1i6cA9 LYS 8 HB3 0.00 -0.01 0.19 -0.04 1.79 1.92 1i6cA9 LYS 8 HG2 0.16 0.04 -0.05 -0.04 1.46 1.57 1i6cA9 LYS 8 HG3 0.21 -0.01 0.00 -0.04 1.46 1.62 1i6cA9 LYS 8 HD2 0.02 0.01 -0.21 -0.04 1.69 1.46 1i6cA9 LYS 8 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.58 1i6cA9 LYS 8 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1i6cA9 LYS 8 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1i6cA9 ARG 9 H -0.11 0.73 0.38 -0.55 8.46 8.91 1i6cA9 ARG 9 HA -0.09 0.09 0.73 -0.75 4.34 4.32 1i6cA9 ARG 9 HB2 -0.56 -0.00 -0.01 -0.04 1.90 1.28 1i6cA9 ARG 9 HB3 -0.42 0.07 -0.11 -0.04 1.80 1.30 1i6cA9 ARG 9 HG2 0.13 0.07 -0.34 -0.04 1.67 1.49 1i6cA9 ARG 9 HG3 0.16 -0.02 -0.12 -0.04 1.67 1.65 1i6cA9 ARG 9 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 1i6cA9 ARG 9 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 1i6cA9 MET 10 H -0.11 0.15 0.14 -0.55 8.47 8.11 1i6cA9 MET 10 HA -0.00 -0.01 0.67 -0.75 4.52 4.42 1i6cA9 MET 10 HB2 -0.01 -0.01 0.13 -0.04 2.15 2.22 1i6cA9 MET 10 HB3 0.03 0.11 -0.01 -0.04 2.03 2.12 1i6cA9 MET 10 HG2 0.00 -0.03 0.02 -0.04 2.63 2.58 1i6cA9 MET 10 HG3 0.02 0.01 0.02 -0.04 2.56 2.56 1i6cA9 MET 10 HE3 0.04 -0.02 -0.11 -0.04 2.10 1.97 1i6cA9 SER 11 H 0.17 0.38 0.23 -0.55 8.46 8.69 1i6cA9 SER 11 HA 0.42 0.03 0.30 -0.75 4.49 4.49 1i6cA9 SER 11 HB2 0.20 0.05 -0.00 -0.04 3.95 4.17 1i6cA9 SER 11 HB3 0.12 -0.12 0.03 -0.04 3.93 3.92 1i6cA9 ARG 12 H 0.09 0.11 0.04 -0.55 8.46 8.14 1i6cA9 ARG 12 HA 0.06 0.18 0.27 -0.75 4.34 4.10 1i6cA9 ARG 12 HB2 -0.02 -0.02 0.11 -0.04 1.90 1.93 1i6cA9 ARG 12 HB3 0.01 0.03 0.17 -0.04 1.80 1.97 1i6cA9 ARG 12 HG2 0.06 0.07 -0.05 -0.04 1.67 1.71 1i6cA9 ARG 12 HG3 0.02 -0.05 -0.00 -0.04 1.67 1.60 1i6cA9 ARG 12 HD2 -0.10 -0.01 -0.00 -0.04 3.22 3.07 1i6cA9 ARG 12 HD3 -0.04 0.01 0.00 -0.04 3.22 3.16 1i6cA9 SER 13 H 0.05 0.47 -0.65 -0.55 8.46 7.79 1i6cA9 SER 13 HA 0.02 0.09 0.33 -0.75 4.49 4.17 1i6cA9 SER 13 HB2 0.01 0.18 0.09 -0.04 3.95 4.19 1i6cA9 SER 13 HB3 0.02 -0.11 -0.02 -0.04 3.93 3.78 1i6cA9 SER 14 H 0.03 0.15 -0.03 -0.55 8.46 8.06 1i6cA9 SER 14 HA 0.04 0.05 0.42 -0.75 4.49 4.23 1i6cA9 SER 14 HB2 0.02 -0.04 -0.05 -0.04 3.95 3.84 1i6cA9 SER 14 HB3 0.02 -0.00 0.00 -0.04 3.93 3.91 1i6cA9 GLY 15 H 0.05 0.18 0.05 -0.55 8.43 8.17 1i6cA9 GLY 15 HA2 0.03 0.06 0.30 -0.51 4.01 3.89 1i6cA9 GLY 15 HA3 0.04 0.13 0.66 -0.51 4.01 4.33 1i6cA9 ARG 16 H 0.10 0.11 0.13 -0.55 8.46 8.25 1i6cA9 ARG 16 HA 0.19 0.20 0.82 -0.75 4.34 4.79 1i6cA9 ARG 16 HB2 0.13 -0.05 0.06 -0.04 1.90 2.00 1i6cA9 ARG 16 HB3 0.38 0.25 0.15 -0.04 1.80 2.54 1i6cA9 ARG 16 HG2 -0.19 0.02 0.04 -0.04 1.67 1.50 1i6cA9 ARG 16 HG3 0.14 -0.00 0.12 -0.04 1.67 1.89 1i6cA9 ARG 16 HD2 0.04 0.22 -0.20 -0.04 3.22 3.23 1i6cA9 ARG 16 HD3 -0.02 -0.06 -0.17 -0.04 3.22 2.92 1i6cA9 VAL 17 H 0.41 0.18 0.19 -0.55 8.24 8.47 1i6cA9 VAL 17 HA 0.11 0.04 0.78 -0.75 4.13 4.30 1i6cA9 VAL 17 HB 0.05 -0.00 0.04 -0.04 2.12 2.17 1i6cA9 VAL 17 HG13 -0.10 0.00 -0.00 -0.04 0.97 0.83 1i6cA9 VAL 17 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.75 1i6cA9 TYR 18 H -0.07 0.81 0.30 -0.55 8.29 8.77 1i6cA9 TYR 18 HA 0.09 0.06 0.27 -0.75 4.56 4.23 1i6cA9 TYR 18 HB2 0.16 0.18 0.02 -0.04 3.06 3.38 1i6cA9 TYR 18 HB3 0.18 0.00 -0.02 -0.04 2.98 3.11 1i6cA9 TYR 18 HD2 0.12 0.03 -0.31 -0.04 7.15 6.95 1i6cA9 TYR 18 HE2 -0.30 0.01 -0.23 -0.04 6.85 6.28 1i6cA9 TYR 19 H 0.30 0.74 0.39 -0.55 8.29 9.18 1i6cA9 TYR 19 HA 0.15 0.06 0.82 -0.75 4.56 4.84 1i6cA9 TYR 19 HB2 -0.02 0.02 0.01 -0.04 3.06 3.03 1i6cA9 TYR 19 HB3 -0.08 0.01 -0.07 -0.04 2.98 2.80 1i6cA9 TYR 19 HD2 -0.07 0.10 -0.07 -0.04 7.15 7.07 1i6cA9 TYR 19 HE2 0.02 -0.05 -0.02 -0.04 6.85 6.76 1i6cA9 PHE 20 H 0.30 0.19 0.04 -0.55 8.34 8.32 1i6cA9 PHE 20 HA 0.12 0.34 0.96 -0.75 4.62 5.28 1i6cA9 PHE 20 HB2 0.13 -0.01 -0.37 -0.04 3.15 2.86 1i6cA9 PHE 20 HB3 -0.02 0.13 -0.01 -0.04 3.06 3.13 1i6cA9 PHE 20 HD2 -0.05 0.01 -0.27 -0.04 7.28 6.93 1i6cA9 PHE 20 HE2 0.04 -0.05 -0.19 -0.04 7.38 7.13 1i6cA9 PHE 20 HZ 0.06 0.05 -0.04 -0.04 7.32 7.34 1i6cA9 ASN 21 H -0.48 0.35 0.16 -0.55 8.53 8.01 1i6cA9 ASN 21 HA -0.31 0.22 0.69 -0.75 4.76 4.60 1i6cA9 ASN 21 HB2 -0.21 0.12 0.11 -0.04 2.88 2.86 1i6cA9 ASN 21 HB3 -0.31 -0.22 0.18 -0.04 2.79 2.40 1i6cA9 ASN 21 HD21 -0.18 0.07 -0.09 -0.04 7.03 6.79 1i6cA9 ASN 21 HD22 -0.07 0.30 0.03 -0.04 7.74 7.97 1i6cA9 HIS 22 H -0.72 0.54 0.16 -0.55 8.41 7.85 1i6cA9 HIS 22 HA -0.13 0.05 0.37 -0.75 4.63 4.16 1i6cA9 HIS 22 HB2 -0.01 0.02 0.12 -0.04 3.26 3.36 1i6cA9 HIS 22 HB3 0.05 -0.00 -0.03 -0.04 3.20 3.17 1i6cA9 HIS 22 HD2 0.36 -0.01 -0.06 -0.04 6.97 7.21 1i6cA9 HIS 22 HE1 0.12 -0.01 -0.47 -0.04 7.75 7.36 1i6cA9 ILE 23 H -0.06 0.20 -0.01 -0.55 8.25 7.82 1i6cA9 ILE 23 HA 0.03 0.10 0.41 -0.75 4.18 3.96 1i6cA9 ILE 23 HB -0.02 0.02 0.14 -0.04 1.89 1.99 1i6cA9 ILE 23 HG12 0.04 0.05 0.18 -0.04 1.49 1.72 1i6cA9 ILE 23 HG13 0.02 0.02 0.06 -0.04 1.21 1.27 1i6cA9 ILE 23 HG23 0.01 0.00 -0.03 -0.04 0.93 0.87 1i6cA9 ILE 23 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.85 1i6cA9 THR 24 H -0.09 0.06 -0.07 -0.55 8.28 7.64 1i6cA9 THR 24 HA -0.03 0.07 0.49 -0.75 4.39 4.17 1i6cA9 THR 24 HB -0.12 -0.09 -0.03 -0.04 4.32 4.03 1i6cA9 THR 24 HG23 -0.04 0.04 -0.24 -0.04 1.22 0.94 1i6cA9 ASN 25 H -0.20 0.05 -0.29 -0.55 8.53 7.54 1i6cA9 ASN 25 HA -0.07 0.08 0.31 -0.75 4.76 4.33 1i6cA9 ASN 25 HB2 0.17 0.04 0.03 -0.04 2.88 3.07 1i6cA9 ASN 25 HB3 0.08 0.17 0.39 -0.04 2.79 3.39 1i6cA9 ASN 25 HD21 0.09 0.05 0.10 -0.04 7.03 7.24 1i6cA9 ASN 25 HD22 0.11 -0.06 -0.01 -0.04 7.74 7.74 1i6cA9 ALA 26 H -0.32 0.24 0.08 -0.55 8.40 7.84 1i6cA9 ALA 26 HA 0.04 0.20 0.79 -0.75 4.34 4.62 1i6cA9 ALA 26 HB3 -0.06 0.03 0.01 -0.04 1.41 1.35 1i6cA9 SER 27 H 0.16 0.22 -0.03 -0.55 8.46 8.27 1i6cA9 SER 27 HA 0.43 0.23 0.87 -0.75 4.49 5.27 1i6cA9 SER 27 HB2 -0.24 -0.00 -0.04 -0.04 3.95 3.63 1i6cA9 SER 27 HB3 0.12 -0.01 -0.03 -0.04 3.93 3.97 1i6cA9 GLN 28 H 0.28 0.65 0.37 -0.55 8.47 9.22 1i6cA9 GLN 28 HA 0.14 0.17 0.57 -0.75 4.36 4.49 1i6cA9 GLN 28 HB2 0.10 -0.08 0.09 -0.04 2.15 2.22 1i6cA9 GLN 28 HB3 0.08 0.16 -0.11 -0.04 2.02 2.10 1i6cA9 GLN 28 HG2 0.11 0.08 -0.05 -0.04 2.40 2.49 1i6cA9 GLN 28 HG3 0.08 -0.18 -0.04 -0.04 2.39 2.22 1i6cA9 GLN 28 HE21 0.01 0.37 -0.36 -0.04 6.97 6.94 1i6cA9 GLN 28 HE22 0.01 -0.05 -0.20 -0.04 7.69 7.41 1i6cA9 TRP 29 H 0.23 0.13 0.19 -0.55 7.97 7.98 1i6cA9 TRP 29 HA 0.09 0.07 0.73 -0.75 4.62 4.75 1i6cA9 TRP 29 HB2 0.04 0.07 0.12 -0.04 3.23 3.42 1i6cA9 TRP 29 HB3 0.01 0.00 0.16 -0.04 3.23 3.36 1i6cA9 TRP 29 HD1 -0.03 -0.02 -0.07 -0.04 7.22 7.06 1i6cA9 TRP 29 HE1 -0.04 -0.01 0.02 -0.04 10.20 10.13 1i6cA9 TRP 29 HE3 0.05 0.26 0.15 -0.04 7.59 8.01 1i6cA9 TRP 29 HZ2 -0.02 -0.00 0.03 -0.04 7.44 7.41 1i6cA9 TRP 29 HZ3 0.03 -0.21 0.14 -0.04 7.13 7.05 1i6cA9 TRP 29 HH2 0.00 -0.00 0.05 -0.04 7.19 7.20 1i6cA9 GLU 30 H 0.01 0.08 -0.43 -0.55 8.60 7.72 1i6cA9 GLU 30 HA -0.43 0.15 0.56 -0.75 4.29 3.82 1i6cA9 GLU 30 HB2 0.11 0.06 -0.35 -0.04 2.09 1.86 1i6cA9 GLU 30 HB3 0.07 -0.04 -0.06 -0.04 1.99 1.92 1i6cA9 GLU 30 HG2 0.07 0.03 -0.04 -0.04 2.34 2.36 1i6cA9 GLU 30 HG3 -0.00 0.14 -0.06 -0.04 2.34 2.38 1i6cA9 ARG 31 H -0.11 0.12 0.10 -0.55 8.46 8.02 1i6cA9 ARG 31 HA 0.19 0.13 0.07 -0.75 4.34 3.98 1i6cA9 ARG 31 HB2 -0.03 0.07 0.07 -0.04 1.90 1.97 1i6cA9 ARG 31 HB3 0.07 -0.08 0.04 -0.04 1.80 1.79 1i6cA9 ARG 31 HG2 0.05 0.03 0.01 -0.04 1.67 1.72 1i6cA9 ARG 31 HG3 -0.51 0.01 -0.06 -0.04 1.67 1.08 1i6cA9 ARG 31 HD2 -0.24 0.05 0.03 -0.04 3.22 3.02 1i6cA9 ARG 31 HD3 -0.16 -0.02 0.07 -0.04 3.22 3.07 1i6cA9 PRO 32 HA -0.10 0.19 0.75 -0.51 4.44 4.77 1i6cA9 PRO 32 HB2 -0.14 0.04 -0.05 -0.04 2.28 2.09 1i6cA9 PRO 32 HB3 -0.24 0.02 0.13 -0.04 2.02 1.88 1i6cA9 PRO 32 HG2 -0.21 0.06 -0.02 -0.04 2.03 1.82 1i6cA9 PRO 32 HG3 -0.69 0.04 0.05 -0.04 2.03 1.39 1i6cA9 PRO 32 HD2 -0.19 0.08 0.18 -0.04 3.68 3.71 1i6cA9 PRO 32 HD3 -0.57 0.15 0.16 -0.04 3.65 3.35 1i6cA9 SER 33 H -0.02 0.05 -0.25 -0.55 8.46 7.69 1i6cA9 SER 33 HA 0.02 0.01 0.26 -0.75 4.49 4.03 1i6cA9 SER 33 HB2 -0.01 0.18 -0.09 -0.04 3.95 3.98 1i6cA9 SER 33 HB3 0.01 -0.13 -0.11 -0.04 3.93 3.65 1i6cA9 GLY 34 H -0.01 0.53 0.12 -0.55 8.43 8.53 1i6cA9 GLY 34 HA2 -0.00 0.06 0.33 -0.51 4.01 3.89 1i6cA9 GLY 34 HA3 0.01 0.05 0.27 -0.51 4.01 3.83 1i6cA9 ASN 35 H 0.02 0.48 0.21 -0.55 8.53 8.70 1i6cA9 ASN 35 HA 0.01 0.12 0.76 -0.75 4.76 4.90 1i6cA9 ASN 35 HB2 0.03 0.00 0.19 -0.04 2.88 3.06 1i6cA9 ASN 35 HB3 0.02 0.03 0.09 -0.04 2.79 2.89 1i6cA9 ASN 35 HD21 0.03 -0.01 0.05 -0.04 7.03 7.06 1i6cA9 ASN 35 HD22 0.02 0.00 -0.00 -0.04 7.74 7.72 1i6cA9 SER 36 H 0.01 0.30 -0.23 -0.55 8.46 8.00 1i6cA9 SER 36 HA 0.01 -0.04 -0.12 -0.75 4.49 3.59 1i6cA9 SER 36 HB2 0.01 0.06 -0.13 -0.04 3.95 3.85 1i6cA9 SER 36 HB3 0.01 0.10 -0.07 -0.04 3.93 3.93 1i6cA9 SER 37 H 0.01 -0.07 -0.09 -0.55 8.46 7.76 1i6cA9 SER 37 HA 0.01 0.21 0.51 -0.75 4.49 4.47 1i6cA9 SER 37 HB2 0.01 0.08 0.05 -0.04 3.95 4.06 1i6cA9 SER 37 HB3 0.02 0.09 0.07 -0.04 3.93 4.07 1i6cA9 SER 38 H 0.01 -0.13 -0.00 -0.55 8.46 7.80 1i6cA9 SER 38 HA 0.01 0.25 -0.13 -0.75 4.49 3.87 1i6cA9 SER 38 HB2 0.01 -0.08 0.16 -0.04 3.95 3.99 1i6cA9 SER 38 HB3 0.01 0.05 0.04 -0.04 3.93 3.98 1i6cA9 GLY 39 H 0.01 0.07 0.05 -0.55 8.43 8.02 1i6cA9 GLY 39 HA2 0.00 0.27 0.45 -0.51 4.01 4.23 1i6cA9 GLY 39 HA3 0.01 0.11 0.20 -0.51 4.01 3.82