============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 1 1.000 6.741 3.600 -4.668 -99.200 -91.000 TRP 13 1.040 0.695 7.270 9.948 -99.200 -91.000 TRP6 13 1.020 0.275 6.502 12.120 -99.200 -91.000 PHE 20 1.000 -2.248 1.989 -1.926 -99.200 -91.000 TYR 35 0.840 4.245 1.834 8.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bigA8 PHE 2 H 0.26 0.11 0.11 -0.55 8.34 8.26 1bigA8 PHE 2 HA 0.06 -0.06 0.28 -0.75 4.62 4.15 1bigA8 PHE 2 HB2 0.03 -0.03 0.07 -0.04 3.15 3.18 1bigA8 PHE 2 HB3 0.04 -0.02 0.01 -0.04 3.06 3.05 1bigA8 PHE 2 HD2 0.03 -0.02 -0.07 -0.04 7.28 7.18 1bigA8 PHE 2 HE2 0.02 -0.05 -0.06 -0.04 7.38 7.26 1bigA8 PHE 2 HZ 0.02 -0.06 -0.06 -0.04 7.32 7.18 1bigA8 THR 3 H -0.99 0.39 0.19 -0.55 8.28 7.32 1bigA8 THR 3 HA -0.39 0.15 0.60 -0.75 4.39 3.99 1bigA8 THR 3 HB -0.27 -0.08 0.02 -0.04 4.32 3.95 1bigA8 THR 3 HG23 -0.22 0.02 -0.28 -0.04 1.22 0.70 1bigA8 ASP 4 H -0.25 0.19 0.04 -0.55 8.40 7.83 1bigA8 ASP 4 HA -0.16 0.20 0.83 -0.75 4.63 4.75 1bigA8 ASP 4 HB2 -0.02 0.02 -0.06 -0.04 2.71 2.61 1bigA8 ASP 4 HB3 -0.04 0.01 0.15 -0.04 2.70 2.78 1bigA8 VAL 5 H -0.16 0.07 -0.14 -0.55 8.24 7.46 1bigA8 VAL 5 HA -0.06 0.18 0.87 -0.75 4.13 4.38 1bigA8 VAL 5 HB -0.10 -0.07 0.01 -0.04 2.12 1.92 1bigA8 VAL 5 HG13 -0.05 0.04 -0.11 -0.04 0.97 0.80 1bigA8 VAL 5 HG23 -0.13 -0.01 -0.09 -0.04 0.95 0.68 1bigA8 LYS 6 H -0.03 0.12 0.15 -0.55 8.42 8.11 1bigA8 LYS 6 HA -0.01 0.34 0.59 -0.75 4.32 4.49 1bigA8 LYS 6 HB2 -0.01 -0.05 0.21 -0.04 1.87 1.99 1bigA8 LYS 6 HB3 -0.00 0.01 0.05 -0.04 1.79 1.80 1bigA8 LYS 6 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.45 1bigA8 LYS 6 HG3 0.00 0.06 0.05 -0.04 1.46 1.52 1bigA8 LYS 6 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1bigA8 LYS 6 HD3 -0.01 -0.04 -0.17 -0.04 1.68 1.42 1bigA8 LYS 6 HE2 -0.02 -0.08 0.17 -0.04 2.99 3.02 1bigA8 LYS 6 HE3 -0.01 0.00 0.07 -0.04 2.99 3.01 1bigA8 CYS 7 H 0.00 0.65 0.26 -0.55 8.50 8.87 1bigA8 CYS 7 HA -0.00 0.15 0.77 -0.75 4.58 4.75 1bigA8 CYS 7 HB2 0.02 -0.11 -0.05 -0.04 2.97 2.79 1bigA8 CYS 7 HB3 0.01 0.06 -0.19 -0.04 2.97 2.80 1bigA8 THR 8 H 0.01 -0.03 0.15 -0.55 8.28 7.86 1bigA8 THR 8 HA 0.01 0.21 0.83 -0.75 4.39 4.69 1bigA8 THR 8 HB -0.00 0.09 -0.10 -0.04 4.32 4.26 1bigA8 THR 8 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.16 1bigA8 GLY 9 H 0.00 -0.01 0.18 -0.55 8.43 8.06 1bigA8 GLY 9 HA2 0.01 0.24 0.77 -0.51 4.01 4.52 1bigA8 GLY 9 HA3 -0.02 0.05 0.29 -0.51 4.01 3.82 1bigA8 SER 10 H 0.00 0.20 0.18 -0.55 8.46 8.31 1bigA8 SER 10 HA 0.14 0.04 0.44 -0.75 4.49 4.35 1bigA8 SER 10 HB2 0.00 -0.05 0.25 -0.04 3.95 4.11 1bigA8 SER 10 HB3 0.23 0.24 0.19 -0.04 3.93 4.55 1bigA8 LYS 11 H -0.20 0.08 0.09 -0.55 8.42 7.83 1bigA8 LYS 11 HA -1.16 0.13 0.37 -0.75 4.32 2.92 1bigA8 LYS 11 HB2 -0.23 -0.06 0.04 -0.04 1.87 1.58 1bigA8 LYS 11 HB3 -0.37 0.09 0.03 -0.04 1.79 1.49 1bigA8 LYS 11 HG2 -0.75 0.07 0.09 -0.04 1.46 0.83 1bigA8 LYS 11 HG3 -0.33 -0.10 0.14 -0.04 1.46 1.12 1bigA8 LYS 11 HD2 -0.19 -0.02 0.03 -0.04 1.69 1.48 1bigA8 LYS 11 HD3 -0.27 0.05 0.03 -0.04 1.68 1.44 1bigA8 LYS 11 HE2 -0.18 -0.03 0.05 -0.04 2.99 2.79 1bigA8 LYS 11 HE3 -0.15 0.03 0.03 -0.04 2.99 2.85 1bigA8 GLN 12 H -0.06 -0.01 -0.66 -0.55 8.47 7.19 1bigA8 GLN 12 HA -0.02 0.10 0.42 -0.75 4.36 4.11 1bigA8 GLN 12 HB2 -0.00 0.05 0.00 -0.04 2.15 2.16 1bigA8 GLN 12 HB3 -0.00 0.06 -0.02 -0.04 2.02 2.02 1bigA8 GLN 12 HG2 -0.02 -0.01 0.00 -0.04 2.40 2.33 1bigA8 GLN 12 HG3 -0.03 0.09 -0.01 -0.04 2.39 2.40 1bigA8 GLN 12 HE21 -0.07 0.11 -0.12 -0.04 6.97 6.84 1bigA8 GLN 12 HE22 -0.11 -0.00 -0.08 -0.04 7.69 7.46 1bigA8 CYS 13 H 0.10 0.40 -0.22 -0.55 8.50 8.23 1bigA8 CYS 13 HA 0.06 -0.02 0.39 -0.75 4.58 4.26 1bigA8 CYS 13 HB2 0.10 -0.05 -0.03 -0.04 2.97 2.95 1bigA8 CYS 13 HB3 0.23 0.13 -0.24 -0.04 2.97 3.05 1bigA8 TRP 14 H 0.36 0.19 -0.72 -0.55 7.97 7.26 1bigA8 TRP 14 HA -0.03 0.14 -0.03 -0.75 4.62 3.94 1bigA8 TRP 14 HB2 -0.04 0.25 0.16 -0.04 3.23 3.57 1bigA8 TRP 14 HB3 -0.04 0.11 0.04 -0.04 3.23 3.30 1bigA8 TRP 14 HD1 -0.04 0.15 -0.30 -0.04 7.22 7.00 1bigA8 TRP 14 HE1 -0.13 0.04 -0.07 -0.04 10.20 10.00 1bigA8 TRP 14 HE3 -0.05 0.07 0.11 -0.04 7.59 7.68 1bigA8 TRP 14 HZ2 -0.17 -0.05 -0.00 -0.04 7.44 7.18 1bigA8 TRP 14 HZ3 -0.06 -0.01 0.02 -0.04 7.13 7.04 1bigA8 TRP 14 HH2 -0.09 -0.02 0.00 -0.04 7.19 7.05 1bigA8 PRO 15 HA 0.06 0.08 0.49 -0.51 4.44 4.57 1bigA8 PRO 15 HB2 0.03 0.03 -0.02 -0.04 2.28 2.28 1bigA8 PRO 15 HB3 0.06 0.02 0.09 -0.04 2.02 2.16 1bigA8 PRO 15 HG2 0.05 0.08 0.16 -0.04 2.03 2.27 1bigA8 PRO 15 HG3 0.04 0.01 0.11 -0.04 2.03 2.14 1bigA8 PRO 15 HD2 0.17 0.05 -0.03 -0.04 3.68 3.82 1bigA8 PRO 15 HD3 0.18 0.12 0.15 -0.04 3.65 4.06 1bigA8 VAL 16 H 0.05 0.39 -0.16 -0.55 8.24 7.96 1bigA8 VAL 16 HA -0.02 0.03 0.32 -0.75 4.13 3.70 1bigA8 VAL 16 HB 0.00 -0.02 0.10 -0.04 2.12 2.17 1bigA8 VAL 16 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.72 1bigA8 VAL 16 HG23 -0.00 0.02 0.03 -0.04 0.95 0.95 1bigA8 CYS 17 H -0.00 0.45 -0.44 -0.55 8.50 7.96 1bigA8 CYS 17 HA -0.22 -0.08 0.51 -0.75 4.58 4.04 1bigA8 CYS 17 HB2 -0.04 -0.00 0.24 -0.04 2.97 3.13 1bigA8 CYS 17 HB3 -0.04 0.46 0.38 -0.04 2.97 3.73 1bigA8 LYS 18 H -0.01 0.61 -0.05 -0.55 8.42 8.42 1bigA8 LYS 18 HA 0.00 -0.31 0.27 -0.75 4.32 3.53 1bigA8 LYS 18 HB2 0.00 0.02 -0.06 -0.04 1.87 1.79 1bigA8 LYS 18 HB3 0.02 0.08 0.14 -0.04 1.79 1.98 1bigA8 LYS 18 HG2 0.01 -0.02 -0.13 -0.04 1.46 1.28 1bigA8 LYS 18 HG3 0.01 0.01 -0.14 -0.04 1.46 1.30 1bigA8 LYS 18 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 1bigA8 LYS 18 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 1bigA8 LYS 18 HE2 -0.00 0.04 -0.19 -0.04 2.99 2.80 1bigA8 LYS 18 HE3 -0.02 -0.11 -0.47 -0.04 2.99 2.34 1bigA8 GLN 19 H -0.02 0.47 -0.52 -0.55 8.47 7.85 1bigA8 GLN 19 HA -0.00 0.01 0.39 -0.75 4.36 4.01 1bigA8 GLN 19 HB2 -0.03 0.11 0.14 -0.04 2.15 2.32 1bigA8 GLN 19 HB3 -0.02 -0.05 -0.05 -0.04 2.02 1.85 1bigA8 GLN 19 HG2 -0.01 -0.08 -0.05 -0.04 2.40 2.23 1bigA8 GLN 19 HG3 -0.00 -0.03 -0.02 -0.04 2.39 2.30 1bigA8 GLN 19 HE21 0.01 -0.08 -0.16 -0.04 6.97 6.70 1bigA8 GLN 19 HE22 0.02 -0.11 -0.04 -0.04 7.69 7.51 1bigA8 MET 20 H -0.11 0.47 0.06 -0.55 8.47 8.35 1bigA8 MET 20 HA -0.05 0.00 0.43 -0.75 4.52 4.15 1bigA8 MET 20 HB2 -0.49 -0.04 0.25 -0.04 2.15 1.83 1bigA8 MET 20 HB3 -0.53 -0.05 0.01 -0.04 2.03 1.43 1bigA8 MET 20 HG2 -0.13 -0.03 0.03 -0.04 2.63 2.46 1bigA8 MET 20 HG3 -0.15 0.21 0.11 -0.04 2.56 2.68 1bigA8 MET 20 HE3 -0.35 0.01 -0.17 -0.04 2.10 1.55 1bigA8 PHE 21 H -0.08 0.40 0.11 -0.55 8.34 8.22 1bigA8 PHE 21 HA -0.01 0.13 0.77 -0.75 4.62 4.75 1bigA8 PHE 21 HB2 -0.01 -0.08 0.12 -0.04 3.15 3.14 1bigA8 PHE 21 HB3 -0.01 0.00 -0.04 -0.04 3.06 2.97 1bigA8 PHE 21 HD2 -0.01 0.10 -0.23 -0.04 7.28 7.10 1bigA8 PHE 21 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.26 1bigA8 PHE 21 HZ -0.04 0.05 0.02 -0.04 7.32 7.31 1bigA8 GLY 22 H 0.11 0.08 0.08 -0.55 8.43 8.16 1bigA8 GLY 22 HA2 0.03 0.24 0.36 -0.51 4.01 4.13 1bigA8 GLY 22 HA3 0.05 0.14 0.85 -0.51 4.01 4.54 1bigA8 LYS 23 H 0.03 0.07 -0.10 -0.55 8.42 7.87 1bigA8 LYS 23 HA -0.03 0.25 0.83 -0.75 4.32 4.61 1bigA8 LYS 23 HB2 0.04 -0.05 0.12 -0.04 1.87 1.93 1bigA8 LYS 23 HB3 -0.02 -0.12 -0.01 -0.04 1.79 1.60 1bigA8 LYS 23 HG2 0.10 -0.10 -0.39 -0.04 1.46 1.03 1bigA8 LYS 23 HG3 0.10 0.10 -0.00 -0.04 1.46 1.62 1bigA8 LYS 23 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.56 1bigA8 LYS 23 HD3 0.00 0.15 -0.01 -0.04 1.68 1.78 1bigA8 LYS 23 HE2 0.02 -0.01 -0.11 -0.04 2.99 2.85 1bigA8 LYS 23 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 1bigA8 PRO 24 HA -0.06 0.22 0.39 -0.51 4.44 4.49 1bigA8 PRO 24 HB2 -0.06 -0.01 0.11 -0.04 2.28 2.28 1bigA8 PRO 24 HB3 -0.04 0.04 0.04 -0.04 2.02 2.02 1bigA8 PRO 24 HG2 -0.26 -0.02 -0.09 -0.04 2.03 1.63 1bigA8 PRO 24 HG3 -0.09 0.05 0.03 -0.04 2.03 1.97 1bigA8 PRO 24 HD2 -0.15 0.06 0.13 -0.04 3.68 3.67 1bigA8 PRO 24 HD3 -0.07 0.25 0.13 -0.04 3.65 3.92 1bigA8 ASN 25 H -0.37 0.01 -0.73 -0.55 8.53 6.90 1bigA8 ASN 25 HA -2.81 0.17 0.75 -0.75 4.76 2.11 1bigA8 ASN 25 HB2 -0.52 -0.04 -0.07 -0.04 2.88 2.21 1bigA8 ASN 25 HB3 -1.35 -0.10 0.05 -0.04 2.79 1.35 1bigA8 ASN 25 HD21 -0.35 0.00 -0.11 -0.04 7.03 6.53 1bigA8 ASN 25 HD22 -0.40 0.05 -0.10 -0.04 7.74 7.24 1bigA8 GLY 26 H -0.82 0.07 -0.00 -0.55 8.43 7.13 1bigA8 GLY 26 HA2 0.40 -0.07 0.37 -0.51 4.01 4.20 1bigA8 GLY 26 HA3 0.15 0.28 0.64 -0.51 4.01 4.56 1bigA8 LYS 27 H 0.33 0.37 0.13 -0.55 8.42 8.70 1bigA8 LYS 27 HA 0.26 0.03 0.91 -0.75 4.32 4.77 1bigA8 LYS 27 HB2 0.19 0.01 0.12 -0.04 1.87 2.15 1bigA8 LYS 27 HB3 0.41 -0.01 -0.06 -0.04 1.79 2.10 1bigA8 LYS 27 HG2 0.18 -0.05 -0.10 -0.04 1.46 1.45 1bigA8 LYS 27 HG3 0.11 0.07 -0.22 -0.04 1.46 1.38 1bigA8 LYS 27 HD2 0.16 -0.03 -0.07 -0.04 1.69 1.72 1bigA8 LYS 27 HD3 -0.12 0.02 -0.08 -0.04 1.68 1.46 1bigA8 LYS 27 HE2 0.05 0.05 -0.08 -0.04 2.99 2.97 1bigA8 LYS 27 HE3 0.10 -0.01 -0.01 -0.04 2.99 3.03 1bigA8 CYS 28 H 0.11 0.08 0.07 -0.55 8.50 8.22 1bigA8 CYS 28 HA 0.07 0.30 0.88 -0.75 4.58 5.08 1bigA8 CYS 28 HB2 0.06 0.12 -0.48 -0.04 2.97 2.63 1bigA8 CYS 28 HB3 0.05 -0.03 -0.31 -0.04 2.97 2.65 1bigA8 MET 29 H 0.06 0.49 -0.01 -0.55 8.47 8.46 1bigA8 MET 29 HA 0.05 0.13 0.79 -0.75 4.52 4.73 1bigA8 MET 29 HB2 0.11 0.08 0.18 -0.04 2.15 2.48 1bigA8 MET 29 HB3 0.08 0.00 0.08 -0.04 2.03 2.14 1bigA8 MET 29 HG2 0.07 0.02 -0.13 -0.04 2.63 2.54 1bigA8 MET 29 HG3 0.09 -0.06 -0.56 -0.04 2.56 1.99 1bigA8 MET 29 HE3 0.30 -0.00 -0.18 -0.04 2.10 2.17 1bigA8 ASN 30 H 0.04 0.18 -0.13 -0.55 8.53 8.08 1bigA8 ASN 30 HA 0.02 0.04 0.28 -0.75 4.76 4.35 1bigA8 ASN 30 HB2 0.03 -0.02 0.04 -0.04 2.88 2.89 1bigA8 ASN 30 HB3 0.03 0.07 -0.00 -0.04 2.79 2.85 1bigA8 ASN 30 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 1bigA8 ASN 30 HD22 0.02 0.04 0.19 -0.04 7.74 7.95 1bigA8 GLY 31 H 0.03 -0.07 -0.43 -0.55 8.43 7.42 1bigA8 GLY 31 HA2 0.02 0.13 0.40 -0.51 4.01 4.05 1bigA8 GLY 31 HA3 0.03 0.20 0.81 -0.51 4.01 4.53 1bigA8 LYS 32 H 0.06 0.59 -0.04 -0.55 8.42 8.47 1bigA8 LYS 32 HA -0.01 0.37 0.99 -0.75 4.32 4.93 1bigA8 LYS 32 HB2 0.16 -0.01 0.11 -0.04 1.87 2.08 1bigA8 LYS 32 HB3 0.00 0.13 0.19 -0.04 1.79 2.06 1bigA8 LYS 32 HG2 0.06 0.01 -0.20 -0.04 1.46 1.29 1bigA8 LYS 32 HG3 0.09 0.05 -0.06 -0.04 1.46 1.49 1bigA8 LYS 32 HD2 0.29 -0.01 0.02 -0.04 1.69 1.96 1bigA8 LYS 32 HD3 0.30 0.02 0.05 -0.04 1.68 2.01 1bigA8 LYS 32 HE2 0.09 0.02 -0.02 -0.04 2.99 3.04 1bigA8 LYS 32 HE3 0.14 -0.02 -0.01 -0.04 2.99 3.06 1bigA8 CYS 33 H -0.07 0.19 0.19 -0.55 8.50 8.26 1bigA8 CYS 33 HA 0.02 0.07 0.52 -0.75 4.58 4.44 1bigA8 CYS 33 HB2 -0.09 -0.09 0.08 -0.04 2.97 2.82 1bigA8 CYS 33 HB3 -0.08 0.03 -0.13 -0.04 2.97 2.75 1bigA8 ARG 34 H 0.07 0.58 0.39 -0.55 8.46 8.96 1bigA8 ARG 34 HA 0.07 0.07 0.74 -0.75 4.34 4.47 1bigA8 ARG 34 HB2 0.10 0.05 -0.22 -0.04 1.90 1.79 1bigA8 ARG 34 HB3 0.11 -0.13 0.01 -0.04 1.80 1.75 1bigA8 ARG 34 HG2 -0.03 -0.05 -0.07 -0.04 1.67 1.49 1bigA8 ARG 34 HG3 -0.05 0.15 -0.05 -0.04 1.67 1.68 1bigA8 ARG 34 HD2 0.14 -0.02 0.16 -0.04 3.22 3.46 1bigA8 ARG 34 HD3 0.12 -0.00 0.01 -0.04 3.22 3.31 1bigA8 CYS 35 H 0.09 0.23 0.16 -0.55 8.50 8.43 1bigA8 CYS 35 HA 0.19 0.18 0.87 -0.75 4.58 5.06 1bigA8 CYS 35 HB2 0.21 0.02 0.01 -0.04 2.97 3.17 1bigA8 CYS 35 HB3 0.17 0.11 0.07 -0.04 2.97 3.28 1bigA8 TYR 36 H 0.21 0.19 -0.01 -0.55 8.29 8.12 1bigA8 TYR 36 HA -0.01 0.20 0.74 -0.75 4.56 4.74 1bigA8 TYR 36 HB2 -0.16 -0.00 -0.07 -0.04 3.06 2.79 1bigA8 TYR 36 HB3 -0.08 -0.08 0.07 -0.04 2.98 2.85 1bigA8 TYR 36 HD2 -0.05 -0.04 -0.25 -0.04 7.15 6.77 1bigA8 TYR 36 HE2 0.05 -0.02 -0.19 -0.04 6.85 6.65 1bigA8 SER 37 H 0.10 0.09 0.02 -0.55 8.46 8.13 1bigA8 SER 37 HA 0.02 0.28 0.64 -0.75 4.49 4.68 1bigA8 SER 37 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 1bigA8 SER 37 HB3 0.00 0.05 0.03 -0.04 3.93 3.98