============================================================================= 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 7.687 0.887 -0.868 -99.200 -91.000 TRP 13 1.040 0.680 7.409 10.062 -99.200 -91.000 TRP6 13 1.020 -0.057 6.409 12.047 -99.200 -91.000 PHE 20 1.000 -2.861 1.670 -1.793 -99.200 -91.000 TYR 35 0.840 4.663 1.207 6.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bigA10 PHE 2 H 0.21 0.12 0.13 -0.55 8.34 8.25 1bigA10 PHE 2 HA -0.04 -0.11 0.30 -0.75 4.62 4.01 1bigA10 PHE 2 HB2 -0.04 -0.03 0.04 -0.04 3.15 3.08 1bigA10 PHE 2 HB3 -0.01 0.05 -0.01 -0.04 3.06 3.05 1bigA10 PHE 2 HD2 -0.06 0.03 0.05 -0.04 7.28 7.26 1bigA10 PHE 2 HE2 -0.06 -0.00 0.02 -0.04 7.38 7.29 1bigA10 PHE 2 HZ -0.04 -0.02 0.01 -0.04 7.32 7.22 1bigA10 THR 3 H 0.06 0.41 0.19 -0.55 8.28 8.39 1bigA10 THR 3 HA 0.13 0.18 0.71 -0.75 4.39 4.65 1bigA10 THR 3 HB 0.06 -0.08 0.03 -0.04 4.32 4.29 1bigA10 THR 3 HG23 0.21 0.02 -0.28 -0.04 1.22 1.13 1bigA10 ASP 4 H 0.06 0.18 0.03 -0.55 8.40 8.13 1bigA10 ASP 4 HA 0.05 0.20 0.79 -0.75 4.63 4.92 1bigA10 ASP 4 HB2 0.05 0.03 -0.06 -0.04 2.71 2.69 1bigA10 ASP 4 HB3 0.04 0.00 0.15 -0.04 2.70 2.85 1bigA10 VAL 5 H 0.03 0.11 -0.15 -0.55 8.24 7.67 1bigA10 VAL 5 HA 0.01 0.19 0.89 -0.75 4.13 4.47 1bigA10 VAL 5 HB 0.02 -0.07 -0.02 -0.04 2.12 2.01 1bigA10 VAL 5 HG13 0.01 0.06 -0.04 -0.04 0.97 0.96 1bigA10 VAL 5 HG23 0.00 -0.02 -0.12 -0.04 0.95 0.77 1bigA10 LYS 6 H 0.01 0.11 0.15 -0.55 8.42 8.14 1bigA10 LYS 6 HA 0.02 0.32 0.61 -0.75 4.32 4.52 1bigA10 LYS 6 HB2 0.01 -0.04 0.16 -0.04 1.87 1.95 1bigA10 LYS 6 HB3 0.01 0.03 0.04 -0.04 1.79 1.83 1bigA10 LYS 6 HG2 0.01 0.06 0.03 -0.04 1.46 1.52 1bigA10 LYS 6 HG3 0.01 -0.04 0.09 -0.04 1.46 1.48 1bigA10 LYS 6 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1bigA10 LYS 6 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 1bigA10 LYS 6 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1bigA10 LYS 6 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1bigA10 CYS 7 H 0.02 0.60 0.31 -0.55 8.50 8.88 1bigA10 CYS 7 HA 0.02 0.18 0.77 -0.75 4.58 4.80 1bigA10 CYS 7 HB2 0.04 -0.07 -0.07 -0.04 2.97 2.83 1bigA10 CYS 7 HB3 0.03 0.08 -0.22 -0.04 2.97 2.82 1bigA10 THR 8 H 0.02 0.21 0.03 -0.55 8.28 7.99 1bigA10 THR 8 HA 0.01 0.18 0.75 -0.75 4.39 4.58 1bigA10 THR 8 HB 0.01 0.08 -0.14 -0.04 4.32 4.23 1bigA10 THR 8 HG23 0.01 0.00 -0.01 -0.04 1.22 1.18 1bigA10 GLY 9 H 0.03 0.07 -0.14 -0.55 8.43 7.84 1bigA10 GLY 9 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 1bigA10 GLY 9 HA3 0.01 0.26 0.80 -0.51 4.01 4.56 1bigA10 SER 10 H 0.03 0.19 0.19 -0.55 8.46 8.32 1bigA10 SER 10 HA 0.18 0.07 0.53 -0.75 4.49 4.51 1bigA10 SER 10 HB2 0.12 -0.03 0.26 -0.04 3.95 4.25 1bigA10 SER 10 HB3 0.01 -0.07 0.26 -0.04 3.93 4.09 1bigA10 LYS 11 H -0.12 0.10 0.06 -0.55 8.42 7.90 1bigA10 LYS 11 HA -0.59 0.09 0.38 -0.75 4.32 3.44 1bigA10 LYS 11 HB2 -0.22 0.08 0.05 -0.04 1.87 1.73 1bigA10 LYS 11 HB3 -0.31 0.01 0.14 -0.04 1.79 1.59 1bigA10 LYS 11 HG2 -0.08 -0.16 -0.06 -0.04 1.46 1.12 1bigA10 LYS 11 HG3 -0.06 0.08 -0.20 -0.04 1.46 1.24 1bigA10 LYS 11 HD2 -0.11 -0.00 0.02 -0.04 1.69 1.56 1bigA10 LYS 11 HD3 -0.06 0.04 -0.01 -0.04 1.68 1.62 1bigA10 LYS 11 HE2 -0.06 0.02 -0.06 -0.04 2.99 2.84 1bigA10 LYS 11 HE3 -0.12 0.01 -0.02 -0.04 2.99 2.82 1bigA10 GLN 12 H 0.02 0.07 -0.78 -0.55 8.47 7.23 1bigA10 GLN 12 HA 0.03 0.09 0.43 -0.75 4.36 4.16 1bigA10 GLN 12 HB2 0.02 0.01 -0.05 -0.04 2.15 2.09 1bigA10 GLN 12 HB3 0.05 0.13 0.03 -0.04 2.02 2.18 1bigA10 GLN 12 HG2 0.02 -0.06 -0.03 -0.04 2.40 2.30 1bigA10 GLN 12 HG3 0.04 0.03 -0.24 -0.04 2.39 2.18 1bigA10 GLN 12 HE21 0.03 -0.05 0.03 -0.04 6.97 6.95 1bigA10 GLN 12 HE22 0.02 0.02 0.04 -0.04 7.69 7.73 1bigA10 CYS 13 H 0.15 0.50 0.02 -0.55 8.50 8.61 1bigA10 CYS 13 HA 0.09 0.03 0.57 -0.75 4.58 4.52 1bigA10 CYS 13 HB2 0.08 -0.05 -0.03 -0.04 2.97 2.93 1bigA10 CYS 13 HB3 0.14 0.08 -0.11 -0.04 2.97 3.04 1bigA10 TRP 14 H 0.36 0.23 -0.64 -0.55 7.97 7.37 1bigA10 TRP 14 HA 0.04 0.02 0.28 -0.75 4.62 4.20 1bigA10 TRP 14 HB2 0.01 0.17 0.18 -0.04 3.23 3.54 1bigA10 TRP 14 HB3 0.01 0.03 0.10 -0.04 3.23 3.33 1bigA10 TRP 14 HD1 0.02 0.40 -0.14 -0.04 7.22 7.47 1bigA10 TRP 14 HE1 -0.03 -0.01 -0.05 -0.04 10.20 10.08 1bigA10 TRP 14 HE3 0.00 0.03 0.04 -0.04 7.59 7.62 1bigA10 TRP 14 HZ2 -0.07 -0.03 -0.02 -0.04 7.44 7.29 1bigA10 TRP 14 HZ3 -0.01 -0.01 -0.04 -0.04 7.13 7.03 1bigA10 TRP 14 HH2 -0.03 -0.01 -0.03 -0.04 7.19 7.08 1bigA10 PRO 15 HA 0.10 0.08 0.47 -0.51 4.44 4.58 1bigA10 PRO 15 HB2 0.06 0.03 -0.03 -0.04 2.28 2.29 1bigA10 PRO 15 HB3 0.09 0.02 0.08 -0.04 2.02 2.17 1bigA10 PRO 15 HG2 0.08 0.10 0.17 -0.04 2.03 2.34 1bigA10 PRO 15 HG3 0.07 0.03 0.12 -0.04 2.03 2.20 1bigA10 PRO 15 HD2 0.21 0.00 -0.03 -0.04 3.68 3.82 1bigA10 PRO 15 HD3 0.22 0.11 0.16 -0.04 3.65 4.11 1bigA10 VAL 16 H 0.08 0.38 -0.13 -0.55 8.24 8.01 1bigA10 VAL 16 HA 0.01 0.07 0.34 -0.75 4.13 3.79 1bigA10 VAL 16 HB 0.04 -0.08 0.09 -0.04 2.12 2.14 1bigA10 VAL 16 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.80 1bigA10 VAL 16 HG23 0.03 0.06 0.05 -0.04 0.95 1.04 1bigA10 CYS 17 H 0.06 0.42 -0.39 -0.55 8.50 8.04 1bigA10 CYS 17 HA 0.01 -0.03 0.39 -0.75 4.58 4.20 1bigA10 CYS 17 HB2 0.05 -0.05 0.09 -0.04 2.97 3.03 1bigA10 CYS 17 HB3 0.02 0.27 0.06 -0.04 2.97 3.27 1bigA10 LYS 18 H 0.03 0.55 -0.37 -0.55 8.42 8.08 1bigA10 LYS 18 HA 0.02 -0.30 0.20 -0.75 4.32 3.48 1bigA10 LYS 18 HB2 0.03 0.13 0.03 -0.04 1.87 2.03 1bigA10 LYS 18 HB3 0.04 0.12 0.08 -0.04 1.79 1.99 1bigA10 LYS 18 HG2 0.02 0.05 -0.19 -0.04 1.46 1.30 1bigA10 LYS 18 HG3 0.01 -0.07 -0.08 -0.04 1.46 1.28 1bigA10 LYS 18 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.62 1bigA10 LYS 18 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.63 1bigA10 LYS 18 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 1bigA10 LYS 18 HE3 0.03 0.02 -0.08 -0.04 2.99 2.92 1bigA10 GLN 19 H -0.00 0.43 -0.55 -0.55 8.47 7.81 1bigA10 GLN 19 HA -0.02 0.02 0.36 -0.75 4.36 3.96 1bigA10 GLN 19 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 1bigA10 GLN 19 HB3 -0.04 0.13 0.14 -0.04 2.02 2.21 1bigA10 GLN 19 HG2 -0.05 0.02 -0.21 -0.04 2.40 2.12 1bigA10 GLN 19 HG3 -0.02 -0.03 -0.00 -0.04 2.39 2.29 1bigA10 GLN 19 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 1bigA10 GLN 19 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 1bigA10 MET 20 H -0.12 0.44 -0.04 -0.55 8.47 8.21 1bigA10 MET 20 HA -0.29 -0.01 0.38 -0.75 4.52 3.85 1bigA10 MET 20 HB2 -0.36 -0.00 0.23 -0.04 2.15 1.97 1bigA10 MET 20 HB3 -1.10 -0.04 -0.01 -0.04 2.03 0.84 1bigA10 MET 20 HG2 -0.24 -0.04 0.01 -0.04 2.63 2.32 1bigA10 MET 20 HG3 -0.15 0.17 0.05 -0.04 2.56 2.59 1bigA10 MET 20 HE3 -0.13 -0.02 -0.04 -0.04 2.10 1.87 1bigA10 PHE 21 H -0.10 0.47 0.02 -0.55 8.34 8.17 1bigA10 PHE 21 HA -0.01 0.15 0.81 -0.75 4.62 4.82 1bigA10 PHE 21 HB2 -0.03 -0.11 0.09 -0.04 3.15 3.07 1bigA10 PHE 21 HB3 -0.02 0.00 -0.05 -0.04 3.06 2.96 1bigA10 PHE 21 HD2 -0.02 0.02 -0.01 -0.04 7.28 7.22 1bigA10 PHE 21 HE2 -0.01 -0.03 -0.07 -0.04 7.38 7.23 1bigA10 PHE 21 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 1bigA10 GLY 22 H 0.14 -0.02 0.10 -0.55 8.43 8.10 1bigA10 GLY 22 HA2 0.03 0.17 0.38 -0.51 4.01 4.08 1bigA10 GLY 22 HA3 0.04 0.14 0.83 -0.51 4.01 4.52 1bigA10 LYS 23 H 0.06 0.04 -0.11 -0.55 8.42 7.86 1bigA10 LYS 23 HA -0.04 0.19 0.77 -0.75 4.32 4.50 1bigA10 LYS 23 HB2 0.04 -0.08 0.17 -0.04 1.87 1.96 1bigA10 LYS 23 HB3 -0.03 0.00 0.05 -0.04 1.79 1.77 1bigA10 LYS 23 HG2 0.06 -0.12 -0.37 -0.04 1.46 0.99 1bigA10 LYS 23 HG3 -0.06 0.09 0.03 -0.04 1.46 1.48 1bigA10 LYS 23 HD2 -0.03 -0.15 0.03 -0.04 1.69 1.50 1bigA10 LYS 23 HD3 -0.01 0.23 -0.05 -0.04 1.68 1.81 1bigA10 LYS 23 HE2 -0.02 -0.09 0.01 -0.04 2.99 2.85 1bigA10 LYS 23 HE3 -0.02 0.04 -0.11 -0.04 2.99 2.86 1bigA10 PRO 24 HA -0.07 0.16 0.07 -0.51 4.44 4.09 1bigA10 PRO 24 HB2 -0.05 -0.01 0.02 -0.04 2.28 2.19 1bigA10 PRO 24 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 1bigA10 PRO 24 HG2 -0.26 0.01 -0.07 -0.04 2.03 1.67 1bigA10 PRO 24 HG3 -0.07 0.04 0.00 -0.04 2.03 1.96 1bigA10 PRO 24 HD2 -0.11 0.12 0.11 -0.04 3.68 3.76 1bigA10 PRO 24 HD3 -0.05 0.22 -0.05 -0.04 3.65 3.73 1bigA10 ASN 25 H -0.38 0.08 -0.76 -0.55 8.53 6.93 1bigA10 ASN 25 HA -2.63 0.07 0.81 -0.75 4.76 2.25 1bigA10 ASN 25 HB2 -0.33 -0.04 -0.01 -0.04 2.88 2.46 1bigA10 ASN 25 HB3 -0.75 -0.02 -0.03 -0.04 2.79 1.94 1bigA10 ASN 25 HD21 -0.58 0.02 -0.12 -0.04 7.03 6.30 1bigA10 ASN 25 HD22 -2.43 0.02 -0.11 -0.04 7.74 5.19 1bigA10 GLY 26 H -0.80 0.16 0.05 -0.55 8.43 7.29 1bigA10 GLY 26 HA2 0.15 0.20 0.83 -0.51 4.01 4.68 1bigA10 GLY 26 HA3 0.09 0.09 0.15 -0.51 4.01 3.83 1bigA10 LYS 27 H 0.23 0.49 0.19 -0.55 8.42 8.77 1bigA10 LYS 27 HA 0.20 0.01 0.94 -0.75 4.32 4.71 1bigA10 LYS 27 HB2 0.27 0.05 -0.01 -0.04 1.87 2.14 1bigA10 LYS 27 HB3 0.13 0.03 0.06 -0.04 1.79 1.98 1bigA10 LYS 27 HG2 0.18 -0.03 -0.06 -0.04 1.46 1.51 1bigA10 LYS 27 HG3 0.15 -0.03 -0.33 -0.04 1.46 1.21 1bigA10 LYS 27 HD2 -0.10 0.01 -0.08 -0.04 1.69 1.48 1bigA10 LYS 27 HD3 0.14 0.04 -0.06 -0.04 1.68 1.75 1bigA10 LYS 27 HE2 0.08 0.02 0.02 -0.04 2.99 3.07 1bigA10 LYS 27 HE3 0.07 -0.05 0.02 -0.04 2.99 2.99 1bigA10 CYS 28 H 0.08 0.02 0.07 -0.55 8.50 8.12 1bigA10 CYS 28 HA 0.02 0.27 0.71 -0.75 4.58 4.83 1bigA10 CYS 28 HB2 0.05 0.08 -0.30 -0.04 2.97 2.76 1bigA10 CYS 28 HB3 0.04 -0.05 -0.08 -0.04 2.97 2.84 1bigA10 MET 29 H 0.02 0.38 -0.03 -0.55 8.47 8.29 1bigA10 MET 29 HA 0.03 0.11 0.78 -0.75 4.52 4.69 1bigA10 MET 29 HB2 0.04 0.09 0.21 -0.04 2.15 2.44 1bigA10 MET 29 HB3 0.05 -0.00 0.07 -0.04 2.03 2.11 1bigA10 MET 29 HG2 0.03 0.02 -0.16 -0.04 2.63 2.48 1bigA10 MET 29 HG3 -0.03 -0.02 -0.48 -0.04 2.56 1.98 1bigA10 MET 29 HE3 -0.18 0.01 -0.17 -0.04 2.10 1.72 1bigA10 ASN 30 H 0.03 0.17 -0.07 -0.55 8.53 8.11 1bigA10 ASN 30 HA 0.02 0.01 0.29 -0.75 4.76 4.32 1bigA10 ASN 30 HB2 0.02 -0.01 0.05 -0.04 2.88 2.90 1bigA10 ASN 30 HB3 0.02 0.09 0.00 -0.04 2.79 2.87 1bigA10 ASN 30 HD21 0.01 0.00 0.03 -0.04 7.03 7.04 1bigA10 ASN 30 HD22 0.02 0.04 0.19 -0.04 7.74 7.95 1bigA10 GLY 31 H 0.02 -0.09 -0.37 -0.55 8.43 7.45 1bigA10 GLY 31 HA2 0.02 0.05 0.41 -0.51 4.01 3.98 1bigA10 GLY 31 HA3 0.02 0.23 0.81 -0.51 4.01 4.56 1bigA10 LYS 32 H 0.03 0.63 -0.01 -0.55 8.42 8.51 1bigA10 LYS 32 HA 0.02 0.45 1.08 -0.75 4.32 5.12 1bigA10 LYS 32 HB2 0.05 0.00 0.13 -0.04 1.87 2.01 1bigA10 LYS 32 HB3 0.04 0.14 0.11 -0.04 1.79 2.03 1bigA10 LYS 32 HG2 0.03 -0.05 -0.21 -0.04 1.46 1.19 1bigA10 LYS 32 HG3 0.05 0.02 -0.01 -0.04 1.46 1.47 1bigA10 LYS 32 HD2 0.04 -0.16 -0.16 -0.04 1.69 1.36 1bigA10 LYS 32 HD3 0.03 0.19 -0.41 -0.04 1.68 1.44 1bigA10 LYS 32 HE2 0.02 -0.01 -0.16 -0.04 2.99 2.80 1bigA10 LYS 32 HE3 0.03 0.00 -0.08 -0.04 2.99 2.90 1bigA10 CYS 33 H 0.02 0.32 0.17 -0.55 8.50 8.46 1bigA10 CYS 33 HA -0.00 0.05 0.47 -0.75 4.58 4.35 1bigA10 CYS 33 HB2 0.03 -0.03 -0.04 -0.04 2.97 2.89 1bigA10 CYS 33 HB3 0.01 -0.07 0.00 -0.04 2.97 2.88 1bigA10 ARG 34 H -0.06 0.50 0.36 -0.55 8.46 8.70 1bigA10 ARG 34 HA -0.54 0.04 0.78 -0.75 4.34 3.87 1bigA10 ARG 34 HB2 -0.40 0.03 -0.12 -0.04 1.90 1.36 1bigA10 ARG 34 HB3 -0.21 -0.10 0.06 -0.04 1.80 1.50 1bigA10 ARG 34 HG2 -0.85 0.19 0.03 -0.04 1.67 1.00 1bigA10 ARG 34 HG3 -1.74 -0.01 0.13 -0.04 1.67 0.01 1bigA10 ARG 34 HD2 -0.31 -0.01 -0.04 -0.04 3.22 2.82 1bigA10 ARG 34 HD3 -0.16 -0.07 -0.07 -0.04 3.22 2.88 1bigA10 CYS 35 H -0.46 0.19 0.20 -0.55 8.50 7.88 1bigA10 CYS 35 HA -0.11 0.27 1.04 -0.75 4.58 5.02 1bigA10 CYS 35 HB2 -0.17 0.00 0.06 -0.04 2.97 2.82 1bigA10 CYS 35 HB3 -0.09 0.11 0.16 -0.04 2.97 3.11 1bigA10 TYR 36 H -0.02 0.33 0.21 -0.55 8.29 8.26 1bigA10 TYR 36 HA -0.08 0.15 0.76 -0.75 4.56 4.63 1bigA10 TYR 36 HB2 -0.19 0.07 -0.00 -0.04 3.06 2.90 1bigA10 TYR 36 HB3 -0.11 -0.08 0.11 -0.04 2.98 2.86 1bigA10 TYR 36 HD2 -0.11 0.11 -0.30 -0.04 7.15 6.81 1bigA10 TYR 36 HE2 -0.04 -0.09 -0.16 -0.04 6.85 6.52 1bigA10 SER 37 H 0.10 0.09 0.05 -0.55 8.46 8.15 1bigA10 SER 37 HA -0.03 0.27 0.63 -0.75 4.49 4.60 1bigA10 SER 37 HB2 -0.01 0.03 -0.03 -0.04 3.95 3.89 1bigA10 SER 37 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97