============================================================================= 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 7.339 0.216 -1.050 -99.200 -91.000 TRP 13 1.040 0.778 7.770 9.815 -99.200 -91.000 TRP6 13 1.020 0.356 7.098 12.018 -99.200 -91.000 PHE 20 1.000 -3.322 -1.198 0.378 -99.200 -91.000 TYR 35 0.840 3.952 1.985 8.853 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bigA11 PHE 2 H 0.28 0.11 0.11 -0.55 8.34 8.29 1bigA11 PHE 2 HA -0.04 -0.08 0.27 -0.75 4.62 4.01 1bigA11 PHE 2 HB2 -0.06 -0.03 0.00 -0.04 3.15 3.03 1bigA11 PHE 2 HB3 -0.03 0.06 0.01 -0.04 3.06 3.05 1bigA11 PHE 2 HD2 -0.05 0.03 0.03 -0.04 7.28 7.25 1bigA11 PHE 2 HE2 -0.05 -0.01 0.00 -0.04 7.38 7.29 1bigA11 PHE 2 HZ -0.05 -0.01 0.01 -0.04 7.32 7.22 1bigA11 THR 3 H 0.09 0.43 0.14 -0.55 8.28 8.39 1bigA11 THR 3 HA 0.04 0.19 0.72 -0.75 4.39 4.59 1bigA11 THR 3 HB 0.04 -0.08 0.04 -0.04 4.32 4.29 1bigA11 THR 3 HG23 0.01 0.02 -0.29 -0.04 1.22 0.91 1bigA11 ASP 4 H 0.04 0.18 0.05 -0.55 8.40 8.12 1bigA11 ASP 4 HA 0.04 0.21 0.79 -0.75 4.63 4.91 1bigA11 ASP 4 HB2 0.03 0.02 -0.09 -0.04 2.71 2.62 1bigA11 ASP 4 HB3 0.03 0.01 0.12 -0.04 2.70 2.81 1bigA11 VAL 5 H 0.04 0.08 -0.15 -0.55 8.24 7.65 1bigA11 VAL 5 HA 0.03 0.18 0.85 -0.75 4.13 4.43 1bigA11 VAL 5 HB 0.04 -0.04 -0.02 -0.04 2.12 2.06 1bigA11 VAL 5 HG13 0.04 0.00 -0.09 -0.04 0.97 0.89 1bigA11 VAL 5 HG23 0.03 0.04 0.03 -0.04 0.95 1.02 1bigA11 LYS 6 H 0.02 0.09 0.15 -0.55 8.42 8.13 1bigA11 LYS 6 HA 0.03 0.29 0.56 -0.75 4.32 4.45 1bigA11 LYS 6 HB2 0.02 0.06 0.11 -0.04 1.87 2.02 1bigA11 LYS 6 HB3 0.02 -0.00 0.12 -0.04 1.79 1.89 1bigA11 LYS 6 HG2 0.02 -0.07 0.12 -0.04 1.46 1.50 1bigA11 LYS 6 HG3 0.02 -0.01 -0.14 -0.04 1.46 1.29 1bigA11 LYS 6 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1bigA11 LYS 6 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1bigA11 LYS 6 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 1bigA11 LYS 6 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1bigA11 CYS 7 H 0.03 0.50 0.33 -0.55 8.50 8.81 1bigA11 CYS 7 HA 0.03 0.19 0.73 -0.75 4.58 4.78 1bigA11 CYS 7 HB2 0.05 0.07 -0.13 -0.04 2.97 2.91 1bigA11 CYS 7 HB3 0.04 0.06 -0.44 -0.04 2.97 2.59 1bigA11 THR 8 H 0.02 0.22 0.06 -0.55 8.28 8.04 1bigA11 THR 8 HA 0.01 0.17 0.62 -0.75 4.39 4.43 1bigA11 THR 8 HB 0.00 0.08 -0.15 -0.04 4.32 4.22 1bigA11 THR 8 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.15 1bigA11 GLY 9 H 0.02 0.05 -0.09 -0.55 8.43 7.86 1bigA11 GLY 9 HA2 0.02 0.03 0.30 -0.51 4.01 3.85 1bigA11 GLY 9 HA3 -0.01 0.25 0.73 -0.51 4.01 4.46 1bigA11 SER 10 H 0.04 0.19 0.11 -0.55 8.46 8.26 1bigA11 SER 10 HA 0.14 -0.03 0.11 -0.75 4.49 3.96 1bigA11 SER 10 HB2 0.09 -0.03 0.18 -0.04 3.95 4.15 1bigA11 SER 10 HB3 0.28 0.27 0.17 -0.04 3.93 4.60 1bigA11 LYS 11 H -0.10 0.06 -0.18 -0.55 8.42 7.64 1bigA11 LYS 11 HA -1.22 0.10 0.39 -0.75 4.32 2.83 1bigA11 LYS 11 HB2 -0.22 -0.01 -0.01 -0.04 1.87 1.59 1bigA11 LYS 11 HB3 -0.45 0.07 -0.00 -0.04 1.79 1.36 1bigA11 LYS 11 HG2 -0.74 0.05 0.07 -0.04 1.46 0.80 1bigA11 LYS 11 HG3 -0.26 -0.10 0.07 -0.04 1.46 1.14 1bigA11 LYS 11 HD2 -0.31 0.04 0.01 -0.04 1.69 1.40 1bigA11 LYS 11 HD3 -0.24 0.02 0.02 -0.04 1.68 1.44 1bigA11 LYS 11 HE2 -0.12 -0.06 0.02 -0.04 2.99 2.80 1bigA11 LYS 11 HE3 -0.15 0.02 -0.00 -0.04 2.99 2.82 1bigA11 GLN 12 H -0.04 0.28 -0.37 -0.55 8.47 7.79 1bigA11 GLN 12 HA -0.00 0.07 0.39 -0.75 4.36 4.06 1bigA11 GLN 12 HB2 -0.01 -0.00 0.02 -0.04 2.15 2.12 1bigA11 GLN 12 HB3 0.03 0.01 0.03 -0.04 2.02 2.05 1bigA11 GLN 12 HG2 0.04 0.02 -0.08 -0.04 2.40 2.34 1bigA11 GLN 12 HG3 0.01 0.01 0.07 -0.04 2.39 2.45 1bigA11 GLN 12 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 1bigA11 GLN 12 HE22 0.01 0.03 -0.09 -0.04 7.69 7.59 1bigA11 CYS 13 H 0.17 0.49 -0.33 -0.55 8.50 8.27 1bigA11 CYS 13 HA 0.12 -0.01 0.43 -0.75 4.58 4.36 1bigA11 CYS 13 HB2 0.24 0.17 -0.14 -0.04 2.97 3.20 1bigA11 CYS 13 HB3 0.12 0.01 0.17 -0.04 2.97 3.22 1bigA11 TRP 14 H 0.45 0.44 -0.48 -0.55 7.97 7.84 1bigA11 TRP 14 HA -0.04 -0.02 0.17 -0.75 4.62 3.97 1bigA11 TRP 14 HB2 -0.03 0.22 0.27 -0.04 3.23 3.65 1bigA11 TRP 14 HB3 -0.05 0.13 0.13 -0.04 3.23 3.40 1bigA11 TRP 14 HD1 -0.05 0.09 -0.03 -0.04 7.22 7.20 1bigA11 TRP 14 HE1 -0.11 0.19 -0.05 -0.04 10.20 10.19 1bigA11 TRP 14 HE3 -0.06 0.08 0.14 -0.04 7.59 7.70 1bigA11 TRP 14 HZ2 -0.14 -0.03 -0.00 -0.04 7.44 7.22 1bigA11 TRP 14 HZ3 -0.07 -0.01 0.03 -0.04 7.13 7.04 1bigA11 TRP 14 HH2 -0.09 -0.02 0.01 -0.04 7.19 7.06 1bigA11 PRO 15 HA 0.08 0.09 0.45 -0.51 4.44 4.55 1bigA11 PRO 15 HB2 0.05 0.04 -0.02 -0.04 2.28 2.31 1bigA11 PRO 15 HB3 0.07 0.03 0.09 -0.04 2.02 2.17 1bigA11 PRO 15 HG2 0.07 0.08 0.15 -0.04 2.03 2.29 1bigA11 PRO 15 HG3 0.05 0.02 0.09 -0.04 2.03 2.15 1bigA11 PRO 15 HD2 0.18 0.12 0.07 -0.04 3.68 4.01 1bigA11 PRO 15 HD3 0.18 0.12 0.17 -0.04 3.65 4.08 1bigA11 VAL 16 H 0.09 0.39 -0.16 -0.55 8.24 8.02 1bigA11 VAL 16 HA 0.05 0.05 0.36 -0.75 4.13 3.83 1bigA11 VAL 16 HB 0.08 -0.01 0.14 -0.04 2.12 2.29 1bigA11 VAL 16 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.86 1bigA11 VAL 16 HG23 0.05 0.01 0.05 -0.04 0.95 1.01 1bigA11 CYS 17 H 0.09 0.43 -0.41 -0.55 8.50 8.06 1bigA11 CYS 17 HA 0.09 -0.04 0.47 -0.75 4.58 4.35 1bigA11 CYS 17 HB2 0.06 0.00 0.14 -0.04 2.97 3.13 1bigA11 CYS 17 HB3 0.04 0.35 0.22 -0.04 2.97 3.54 1bigA11 LYS 18 H 0.05 0.58 -0.24 -0.55 8.42 8.26 1bigA11 LYS 18 HA -0.00 -0.25 0.17 -0.75 4.32 3.48 1bigA11 LYS 18 HB2 0.02 0.08 -0.04 -0.04 1.87 1.89 1bigA11 LYS 18 HB3 0.03 0.12 0.08 -0.04 1.79 1.99 1bigA11 LYS 18 HG2 -0.00 0.05 -0.22 -0.04 1.46 1.25 1bigA11 LYS 18 HG3 -0.02 -0.05 -0.12 -0.04 1.46 1.23 1bigA11 LYS 18 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.59 1bigA11 LYS 18 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.59 1bigA11 LYS 18 HE2 0.04 0.00 0.00 -0.04 2.99 2.99 1bigA11 LYS 18 HE3 0.02 0.02 -0.08 -0.04 2.99 2.91 1bigA11 GLN 19 H 0.04 0.39 -0.59 -0.55 8.47 7.77 1bigA11 GLN 19 HA 0.01 0.02 0.38 -0.75 4.36 4.02 1bigA11 GLN 19 HB2 0.03 -0.01 0.05 -0.04 2.15 2.18 1bigA11 GLN 19 HB3 0.04 0.09 0.17 -0.04 2.02 2.27 1bigA11 GLN 19 HG2 0.03 0.03 -0.25 -0.04 2.40 2.16 1bigA11 GLN 19 HG3 0.02 -0.03 -0.02 -0.04 2.39 2.31 1bigA11 GLN 19 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 1bigA11 GLN 19 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 1bigA11 MET 20 H 0.06 0.51 0.07 -0.55 8.47 8.55 1bigA11 MET 20 HA 0.06 0.00 0.39 -0.75 4.52 4.21 1bigA11 MET 20 HB2 0.09 -0.04 0.21 -0.04 2.15 2.38 1bigA11 MET 20 HB3 0.08 -0.05 0.01 -0.04 2.03 2.04 1bigA11 MET 20 HG2 0.05 0.13 0.13 -0.04 2.63 2.90 1bigA11 MET 20 HG3 0.05 -0.12 0.00 -0.04 2.56 2.45 1bigA11 MET 20 HE3 0.04 -0.02 -0.01 -0.04 2.10 2.07 1bigA11 PHE 21 H 0.16 0.39 0.06 -0.55 8.34 8.40 1bigA11 PHE 21 HA 0.00 0.14 0.80 -0.75 4.62 4.81 1bigA11 PHE 21 HB2 0.01 -0.04 -0.02 -0.04 3.15 3.06 1bigA11 PHE 21 HB3 -0.01 -0.09 0.10 -0.04 3.06 3.02 1bigA11 PHE 21 HD2 -0.01 -0.02 -0.06 -0.04 7.28 7.16 1bigA11 PHE 21 HE2 -0.00 0.01 -0.05 -0.04 7.38 7.30 1bigA11 PHE 21 HZ -0.00 -0.03 -0.04 -0.04 7.32 7.20 1bigA11 GLY 22 H 0.06 0.15 0.02 -0.55 8.43 8.12 1bigA11 GLY 22 HA2 -0.09 0.27 0.34 -0.51 4.01 4.02 1bigA11 GLY 22 HA3 -0.27 0.16 0.86 -0.51 4.01 4.24 1bigA11 LYS 23 H 0.03 0.06 -0.24 -0.55 8.42 7.72 1bigA11 LYS 23 HA -0.05 0.25 0.81 -0.75 4.32 4.58 1bigA11 LYS 23 HB2 0.15 -0.08 0.12 -0.04 1.87 2.01 1bigA11 LYS 23 HB3 0.01 -0.08 0.06 -0.04 1.79 1.75 1bigA11 LYS 23 HG2 0.14 -0.05 -0.55 -0.04 1.46 0.96 1bigA11 LYS 23 HG3 0.35 0.18 -0.02 -0.04 1.46 1.92 1bigA11 LYS 23 HD2 0.05 -0.14 -0.13 -0.04 1.69 1.42 1bigA11 LYS 23 HD3 -0.02 0.09 0.11 -0.04 1.68 1.82 1bigA11 LYS 23 HE2 0.02 0.04 0.00 -0.04 2.99 3.01 1bigA11 LYS 23 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1bigA11 PRO 24 HA -0.03 0.24 0.34 -0.51 4.44 4.48 1bigA11 PRO 24 HB2 -0.02 -0.01 0.09 -0.04 2.28 2.31 1bigA11 PRO 24 HB3 -0.02 0.04 0.05 -0.04 2.02 2.06 1bigA11 PRO 24 HG2 -0.18 0.00 -0.07 -0.04 2.03 1.75 1bigA11 PRO 24 HG3 -0.07 0.06 0.02 -0.04 2.03 2.00 1bigA11 PRO 24 HD2 -0.11 0.11 0.17 -0.04 3.68 3.81 1bigA11 PRO 24 HD3 -0.07 0.21 0.03 -0.04 3.65 3.79 1bigA11 ASN 25 H -0.35 0.08 -0.95 -0.55 8.53 6.76 1bigA11 ASN 25 HA -2.38 0.11 0.83 -0.75 4.76 2.56 1bigA11 ASN 25 HB2 -1.32 -0.03 -0.07 -0.04 2.88 1.41 1bigA11 ASN 25 HB3 -1.19 0.05 -0.03 -0.04 2.79 1.58 1bigA11 ASN 25 HD21 -0.36 0.04 -0.09 -0.04 7.03 6.58 1bigA11 ASN 25 HD22 -0.18 0.06 -0.05 -0.04 7.74 7.53 1bigA11 GLY 26 H -1.79 0.18 0.01 -0.55 8.43 6.29 1bigA11 GLY 26 HA2 0.12 0.04 0.71 -0.51 4.01 4.37 1bigA11 GLY 26 HA3 0.04 0.16 0.15 -0.51 4.01 3.85 1bigA11 LYS 27 H 0.20 0.35 -0.02 -0.55 8.42 8.40 1bigA11 LYS 27 HA 0.26 0.04 0.82 -0.75 4.32 4.69 1bigA11 LYS 27 HB2 0.11 0.03 -0.04 -0.04 1.87 1.92 1bigA11 LYS 27 HB3 0.08 0.12 0.08 -0.04 1.79 2.03 1bigA11 LYS 27 HG2 0.18 -0.06 0.07 -0.04 1.46 1.62 1bigA11 LYS 27 HG3 0.48 0.03 -0.17 -0.04 1.46 1.76 1bigA11 LYS 27 HD2 0.09 -0.00 -0.05 -0.04 1.69 1.69 1bigA11 LYS 27 HD3 -0.23 0.03 -0.09 -0.04 1.68 1.35 1bigA11 LYS 27 HE2 -0.02 0.05 0.00 -0.04 2.99 2.98 1bigA11 LYS 27 HE3 0.04 -0.03 0.02 -0.04 2.99 2.98 1bigA11 CYS 28 H 0.10 0.14 0.19 -0.55 8.50 8.37 1bigA11 CYS 28 HA 0.06 0.29 0.79 -0.75 4.58 4.97 1bigA11 CYS 28 HB2 0.06 -0.05 -0.37 -0.04 2.97 2.57 1bigA11 CYS 28 HB3 0.05 -0.02 -0.06 -0.04 2.97 2.91 1bigA11 MET 29 H 0.05 0.35 -0.01 -0.55 8.47 8.31 1bigA11 MET 29 HA 0.05 0.09 0.71 -0.75 4.52 4.62 1bigA11 MET 29 HB2 0.07 0.10 0.13 -0.04 2.15 2.40 1bigA11 MET 29 HB3 0.07 -0.00 0.06 -0.04 2.03 2.13 1bigA11 MET 29 HG2 0.07 0.03 -0.10 -0.04 2.63 2.59 1bigA11 MET 29 HG3 0.05 -0.07 -0.67 -0.04 2.56 1.82 1bigA11 MET 29 HE3 0.22 -0.01 -0.02 -0.04 2.10 2.26 1bigA11 ASN 30 H 0.03 0.16 -0.04 -0.55 8.53 8.14 1bigA11 ASN 30 HA 0.02 0.00 0.29 -0.75 4.76 4.32 1bigA11 ASN 30 HB2 0.02 -0.00 0.05 -0.04 2.88 2.91 1bigA11 ASN 30 HB3 0.02 0.10 -0.06 -0.04 2.79 2.81 1bigA11 ASN 30 HD21 0.02 0.03 0.09 -0.04 7.03 7.12 1bigA11 ASN 30 HD22 0.01 0.00 0.05 -0.04 7.74 7.77 1bigA11 GLY 31 H 0.03 -0.10 -0.39 -0.55 8.43 7.43 1bigA11 GLY 31 HA2 0.02 -0.02 0.34 -0.51 4.01 3.84 1bigA11 GLY 31 HA3 0.02 0.23 0.76 -0.51 4.01 4.51 1bigA11 LYS 32 H 0.04 0.63 -0.04 -0.55 8.42 8.50 1bigA11 LYS 32 HA 0.04 0.43 1.01 -0.75 4.32 5.04 1bigA11 LYS 32 HB2 0.06 0.01 0.07 -0.04 1.87 1.97 1bigA11 LYS 32 HB3 0.05 0.08 0.06 -0.04 1.79 1.94 1bigA11 LYS 32 HG2 0.03 -0.05 -0.19 -0.04 1.46 1.21 1bigA11 LYS 32 HG3 0.04 0.02 -0.04 -0.04 1.46 1.43 1bigA11 LYS 32 HD2 0.03 -0.12 -0.52 -0.04 1.69 1.05 1bigA11 LYS 32 HD3 0.03 0.06 -0.51 -0.04 1.68 1.22 1bigA11 LYS 32 HE2 0.02 -0.00 -0.22 -0.04 2.99 2.75 1bigA11 LYS 32 HE3 0.02 -0.02 -0.15 -0.04 2.99 2.80 1bigA11 CYS 33 H 0.05 0.39 0.12 -0.55 8.50 8.51 1bigA11 CYS 33 HA 0.05 0.08 0.55 -0.75 4.58 4.51 1bigA11 CYS 33 HB2 0.05 -0.06 0.05 -0.04 2.97 2.96 1bigA11 CYS 33 HB3 0.05 0.08 0.02 -0.04 2.97 3.08 1bigA11 ARG 34 H 0.04 0.66 0.36 -0.55 8.46 8.96 1bigA11 ARG 34 HA -0.22 0.08 0.69 -0.75 4.34 4.14 1bigA11 ARG 34 HB2 -0.09 0.07 -0.28 -0.04 1.90 1.56 1bigA11 ARG 34 HB3 -0.01 -0.21 -0.12 -0.04 1.80 1.42 1bigA11 ARG 34 HG2 -0.23 -0.05 -0.05 -0.04 1.67 1.30 1bigA11 ARG 34 HG3 -0.27 0.24 -0.03 -0.04 1.67 1.56 1bigA11 ARG 34 HD2 -1.06 -0.03 0.15 -0.04 3.22 2.25 1bigA11 ARG 34 HD3 -0.64 -0.01 0.01 -0.04 3.22 2.54 1bigA11 CYS 35 H -0.28 0.22 0.20 -0.55 8.50 8.10 1bigA11 CYS 35 HA 0.06 0.22 1.03 -0.75 4.58 5.14 1bigA11 CYS 35 HB2 -0.16 0.02 0.05 -0.04 2.97 2.84 1bigA11 CYS 35 HB3 0.04 0.10 0.14 -0.04 2.97 3.22 1bigA11 TYR 36 H 0.12 0.28 0.25 -0.55 8.29 8.39 1bigA11 TYR 36 HA -0.12 0.15 0.80 -0.75 4.56 4.64 1bigA11 TYR 36 HB2 -0.20 0.15 0.08 -0.04 3.06 3.05 1bigA11 TYR 36 HB3 -0.13 -0.18 0.11 -0.04 2.98 2.73 1bigA11 TYR 36 HD2 -0.14 -0.05 -0.37 -0.04 7.15 6.54 1bigA11 TYR 36 HE2 -0.04 -0.04 -0.34 -0.04 6.85 6.39 1bigA11 SER 37 H 0.07 0.08 0.04 -0.55 8.46 8.11 1bigA11 SER 37 HA 0.07 0.27 0.63 -0.75 4.49 4.70 1bigA11 SER 37 HB2 0.02 0.04 0.05 -0.04 3.95 4.02 1bigA11 SER 37 HB3 -0.00 0.03 -0.06 -0.04 3.93 3.86