============================================================================= 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 7.379 0.522 -1.708 -99.200 -91.000 TRP 13 1.040 0.704 7.398 9.949 -99.200 -91.000 TRP6 13 1.020 0.086 6.913 12.156 -99.200 -91.000 PHE 20 1.000 -1.799 1.709 -1.846 -99.200 -91.000 TYR 35 0.840 4.242 1.903 8.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bigA9 PHE 2 H 0.02 0.12 0.12 -0.55 8.34 8.05 1bigA9 PHE 2 HA -0.10 -0.03 0.28 -0.75 4.62 4.02 1bigA9 PHE 2 HB2 -0.00 -0.03 0.02 -0.04 3.15 3.10 1bigA9 PHE 2 HB3 -0.00 0.05 0.00 -0.04 3.06 3.07 1bigA9 PHE 2 HD2 -0.02 0.03 0.04 -0.04 7.28 7.30 1bigA9 PHE 2 HE2 -0.01 -0.01 0.00 -0.04 7.38 7.33 1bigA9 PHE 2 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 1bigA9 THR 3 H 0.18 0.32 0.18 -0.55 8.28 8.42 1bigA9 THR 3 HA 0.20 0.19 0.71 -0.75 4.39 4.73 1bigA9 THR 3 HB 0.12 -0.07 0.08 -0.04 4.32 4.41 1bigA9 THR 3 HG23 0.02 0.04 -0.38 -0.04 1.22 0.86 1bigA9 ASP 4 H 0.10 0.17 0.06 -0.55 8.40 8.19 1bigA9 ASP 4 HA 0.05 0.20 0.75 -0.75 4.63 4.88 1bigA9 ASP 4 HB2 0.06 0.01 -0.12 -0.04 2.71 2.62 1bigA9 ASP 4 HB3 0.05 0.01 0.13 -0.04 2.70 2.84 1bigA9 VAL 5 H 0.06 0.04 -0.05 -0.55 8.24 7.74 1bigA9 VAL 5 HA 0.03 0.20 0.87 -0.75 4.13 4.48 1bigA9 VAL 5 HB 0.05 -0.05 -0.03 -0.04 2.12 2.05 1bigA9 VAL 5 HG13 0.05 -0.00 -0.14 -0.04 0.97 0.84 1bigA9 VAL 5 HG23 0.03 0.05 0.05 -0.04 0.95 1.04 1bigA9 LYS 6 H 0.02 0.10 0.16 -0.55 8.42 8.14 1bigA9 LYS 6 HA 0.02 0.28 0.61 -0.75 4.32 4.48 1bigA9 LYS 6 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 1bigA9 LYS 6 HB3 0.01 0.02 0.02 -0.04 1.79 1.81 1bigA9 LYS 6 HG2 0.01 0.00 0.04 -0.04 1.46 1.47 1bigA9 LYS 6 HG3 0.01 0.05 0.04 -0.04 1.46 1.53 1bigA9 LYS 6 HD2 0.01 0.04 0.02 -0.04 1.69 1.73 1bigA9 LYS 6 HD3 0.02 -0.09 0.06 -0.04 1.68 1.63 1bigA9 LYS 6 HE2 0.01 0.01 0.05 -0.04 2.99 3.02 1bigA9 LYS 6 HE3 0.01 0.04 0.07 -0.04 2.99 3.07 1bigA9 CYS 7 H 0.02 0.48 0.28 -0.55 8.50 8.73 1bigA9 CYS 7 HA 0.02 0.18 0.76 -0.75 4.58 4.78 1bigA9 CYS 7 HB2 0.02 -0.06 -0.11 -0.04 2.97 2.77 1bigA9 CYS 7 HB3 0.02 0.08 -0.31 -0.04 2.97 2.72 1bigA9 THR 8 H 0.00 0.21 0.01 -0.55 8.28 7.95 1bigA9 THR 8 HA 0.00 0.17 0.72 -0.75 4.39 4.53 1bigA9 THR 8 HB -0.00 0.08 -0.15 -0.04 4.32 4.21 1bigA9 THR 8 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.15 1bigA9 GLY 9 H 0.00 0.06 -0.16 -0.55 8.43 7.79 1bigA9 GLY 9 HA2 -0.00 0.03 0.32 -0.51 4.01 3.84 1bigA9 GLY 9 HA3 -0.03 0.27 0.79 -0.51 4.01 4.53 1bigA9 SER 10 H -0.01 0.21 0.16 -0.55 8.46 8.28 1bigA9 SER 10 HA 0.07 -0.02 0.25 -0.75 4.49 4.04 1bigA9 SER 10 HB2 0.21 0.33 0.17 -0.04 3.95 4.62 1bigA9 SER 10 HB3 0.09 -0.05 0.28 -0.04 3.93 4.22 1bigA9 LYS 11 H -0.23 0.10 -0.08 -0.55 8.42 7.66 1bigA9 LYS 11 HA -0.85 0.10 0.34 -0.75 4.32 3.16 1bigA9 LYS 11 HB2 -0.30 -0.01 0.10 -0.04 1.87 1.62 1bigA9 LYS 11 HB3 -0.17 0.02 -0.04 -0.04 1.79 1.55 1bigA9 LYS 11 HG2 -0.23 0.04 -0.05 -0.04 1.46 1.18 1bigA9 LYS 11 HG3 -0.48 0.01 0.07 -0.04 1.46 1.03 1bigA9 LYS 11 HD2 -0.16 0.03 -0.01 -0.04 1.69 1.52 1bigA9 LYS 11 HD3 -0.18 -0.01 0.01 -0.04 1.68 1.45 1bigA9 LYS 11 HE2 -0.08 0.02 -0.02 -0.04 2.99 2.86 1bigA9 LYS 11 HE3 -0.10 -0.03 -0.05 -0.04 2.99 2.77 1bigA9 GLN 12 H -0.07 0.15 -0.55 -0.55 8.47 7.45 1bigA9 GLN 12 HA -0.00 0.09 0.43 -0.75 4.36 4.12 1bigA9 GLN 12 HB2 -0.02 -0.01 -0.05 -0.04 2.15 2.03 1bigA9 GLN 12 HB3 0.01 0.00 -0.08 -0.04 2.02 1.91 1bigA9 GLN 12 HG2 -0.01 0.02 -0.01 -0.04 2.40 2.36 1bigA9 GLN 12 HG3 -0.00 -0.02 -0.03 -0.04 2.39 2.31 1bigA9 GLN 12 HE21 0.01 0.04 -0.02 -0.04 6.97 6.96 1bigA9 GLN 12 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 1bigA9 CYS 13 H 0.06 0.35 -0.17 -0.55 8.50 8.19 1bigA9 CYS 13 HA 0.06 -0.03 0.36 -0.75 4.58 4.22 1bigA9 CYS 13 HB2 0.12 0.14 -0.15 -0.04 2.97 3.05 1bigA9 CYS 13 HB3 0.00 0.04 0.02 -0.04 2.97 2.99 1bigA9 TRP 14 H 0.36 0.24 -0.51 -0.55 7.97 7.51 1bigA9 TRP 14 HA -0.07 0.09 -0.03 -0.75 4.62 3.85 1bigA9 TRP 14 HB2 -0.02 0.20 0.15 -0.04 3.23 3.52 1bigA9 TRP 14 HB3 -0.02 0.13 0.10 -0.04 3.23 3.40 1bigA9 TRP 14 HD1 -0.10 0.06 -0.38 -0.04 7.22 6.76 1bigA9 TRP 14 HE1 0.00 0.23 0.08 -0.04 10.20 10.46 1bigA9 TRP 14 HE3 0.00 0.08 0.09 -0.04 7.59 7.72 1bigA9 TRP 14 HZ2 0.08 -0.03 0.03 -0.04 7.44 7.48 1bigA9 TRP 14 HZ3 0.02 -0.01 0.01 -0.04 7.13 7.10 1bigA9 TRP 14 HH2 0.03 -0.01 0.01 -0.04 7.19 7.18 1bigA9 PRO 15 HA 0.09 0.07 0.46 -0.51 4.44 4.55 1bigA9 PRO 15 HB2 0.06 0.03 -0.02 -0.04 2.28 2.30 1bigA9 PRO 15 HB3 0.09 0.03 0.09 -0.04 2.02 2.18 1bigA9 PRO 15 HG2 0.07 0.04 0.15 -0.04 2.03 2.24 1bigA9 PRO 15 HG3 0.06 0.02 0.10 -0.04 2.03 2.17 1bigA9 PRO 15 HD2 0.17 0.09 -0.14 -0.04 3.68 3.77 1bigA9 PRO 15 HD3 0.21 0.12 0.16 -0.04 3.65 4.09 1bigA9 VAL 16 H 0.08 0.41 -0.12 -0.55 8.24 8.06 1bigA9 VAL 16 HA 0.05 0.02 0.33 -0.75 4.13 3.77 1bigA9 VAL 16 HB 0.06 0.03 0.11 -0.04 2.12 2.28 1bigA9 VAL 16 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.85 1bigA9 VAL 16 HG23 0.04 0.00 0.05 -0.04 0.95 1.00 1bigA9 CYS 17 H 0.06 0.49 -0.50 -0.55 8.50 8.00 1bigA9 CYS 17 HA 0.13 -0.07 0.50 -0.75 4.58 4.38 1bigA9 CYS 17 HB2 -0.06 -0.03 0.13 -0.04 2.97 2.97 1bigA9 CYS 17 HB3 -0.06 0.45 0.31 -0.04 2.97 3.63 1bigA9 LYS 18 H 0.03 0.62 -0.10 -0.55 8.42 8.42 1bigA9 LYS 18 HA 0.02 -0.26 0.21 -0.75 4.32 3.54 1bigA9 LYS 18 HB2 0.02 -0.00 -0.01 -0.04 1.87 1.84 1bigA9 LYS 18 HB3 0.04 0.11 0.15 -0.04 1.79 2.05 1bigA9 LYS 18 HG2 0.03 -0.02 -0.13 -0.04 1.46 1.30 1bigA9 LYS 18 HG3 0.02 0.02 -0.12 -0.04 1.46 1.33 1bigA9 LYS 18 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 1bigA9 LYS 18 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1bigA9 LYS 18 HE2 -0.00 0.04 -0.09 -0.04 2.99 2.90 1bigA9 LYS 18 HE3 -0.02 -0.08 -0.26 -0.04 2.99 2.59 1bigA9 GLN 19 H 0.05 0.49 -0.54 -0.55 8.47 7.92 1bigA9 GLN 19 HA 0.02 0.02 0.39 -0.75 4.36 4.03 1bigA9 GLN 19 HB2 0.04 0.13 0.13 -0.04 2.15 2.40 1bigA9 GLN 19 HB3 0.02 -0.06 -0.02 -0.04 2.02 1.91 1bigA9 GLN 19 HG2 0.03 0.17 -0.06 -0.04 2.40 2.50 1bigA9 GLN 19 HG3 0.03 -0.09 -0.07 -0.04 2.39 2.21 1bigA9 GLN 19 HE21 0.03 -0.01 -0.15 -0.04 6.97 6.79 1bigA9 GLN 19 HE22 0.02 -0.02 -0.08 -0.04 7.69 7.56 1bigA9 MET 20 H 0.08 0.46 0.08 -0.55 8.47 8.53 1bigA9 MET 20 HA -0.05 0.02 0.45 -0.75 4.52 4.19 1bigA9 MET 20 HB2 0.28 -0.05 0.24 -0.04 2.15 2.58 1bigA9 MET 20 HB3 -0.01 -0.04 0.03 -0.04 2.03 1.97 1bigA9 MET 20 HG2 0.02 -0.02 0.02 -0.04 2.63 2.61 1bigA9 MET 20 HG3 0.07 0.19 0.11 -0.04 2.56 2.88 1bigA9 MET 20 HE3 0.18 0.01 -0.14 -0.04 2.10 2.11 1bigA9 PHE 21 H 0.31 0.34 0.14 -0.55 8.34 8.58 1bigA9 PHE 21 HA -0.01 0.13 0.75 -0.75 4.62 4.73 1bigA9 PHE 21 HB2 -0.04 -0.10 0.12 -0.04 3.15 3.09 1bigA9 PHE 21 HB3 -0.03 0.00 -0.06 -0.04 3.06 2.93 1bigA9 PHE 21 HD2 -0.02 -0.02 0.00 -0.04 7.28 7.20 1bigA9 PHE 21 HE2 0.01 -0.06 -0.01 -0.04 7.38 7.28 1bigA9 PHE 21 HZ 0.03 0.08 0.07 -0.04 7.32 7.46 1bigA9 GLY 22 H 0.14 0.08 0.01 -0.55 8.43 8.11 1bigA9 GLY 22 HA2 0.03 0.21 0.35 -0.51 4.01 4.08 1bigA9 GLY 22 HA3 0.03 0.16 0.85 -0.51 4.01 4.54 1bigA9 LYS 23 H 0.02 0.04 -0.18 -0.55 8.42 7.74 1bigA9 LYS 23 HA -0.07 0.21 0.85 -0.75 4.32 4.55 1bigA9 LYS 23 HB2 -0.16 -0.01 0.22 -0.04 1.87 1.87 1bigA9 LYS 23 HB3 -0.13 -0.02 0.09 -0.04 1.79 1.69 1bigA9 LYS 23 HG2 0.02 -0.13 -0.24 -0.04 1.46 1.07 1bigA9 LYS 23 HG3 -0.11 0.04 -0.03 -0.04 1.46 1.32 1bigA9 LYS 23 HD2 -0.04 0.02 0.03 -0.04 1.69 1.66 1bigA9 LYS 23 HD3 -0.02 0.22 -0.26 -0.04 1.68 1.57 1bigA9 LYS 23 HE2 0.02 -0.03 -0.11 -0.04 2.99 2.83 1bigA9 LYS 23 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.86 1bigA9 PRO 24 HA -0.06 0.18 0.26 -0.51 4.44 4.31 1bigA9 PRO 24 HB2 -0.07 -0.01 0.07 -0.04 2.28 2.23 1bigA9 PRO 24 HB3 -0.03 0.04 0.06 -0.04 2.02 2.04 1bigA9 PRO 24 HG2 -0.22 -0.02 -0.06 -0.04 2.03 1.69 1bigA9 PRO 24 HG3 -0.08 0.05 0.03 -0.04 2.03 1.98 1bigA9 PRO 24 HD2 -0.13 0.05 0.17 -0.04 3.68 3.73 1bigA9 PRO 24 HD3 -0.07 0.26 0.07 -0.04 3.65 3.86 1bigA9 ASN 25 H -0.42 -0.02 -0.77 -0.55 8.53 6.77 1bigA9 ASN 25 HA -2.90 0.16 0.77 -0.75 4.76 2.04 1bigA9 ASN 25 HB2 -0.36 -0.04 -0.06 -0.04 2.88 2.38 1bigA9 ASN 25 HB3 -0.49 -0.10 0.11 -0.04 2.79 2.27 1bigA9 ASN 25 HD21 -0.49 -0.03 0.00 -0.04 7.03 6.47 1bigA9 ASN 25 HD22 -0.54 0.02 -0.04 -0.04 7.74 7.13 1bigA9 GLY 26 H -0.69 0.13 0.12 -0.55 8.43 7.44 1bigA9 GLY 26 HA2 -1.75 -0.09 0.12 -0.51 4.01 1.78 1bigA9 GLY 26 HA3 -0.48 0.44 0.83 -0.51 4.01 4.28 1bigA9 LYS 27 H -0.32 0.44 0.14 -0.55 8.42 8.12 1bigA9 LYS 27 HA 0.10 0.00 0.82 -0.75 4.32 4.49 1bigA9 LYS 27 HB2 0.10 0.01 0.12 -0.04 1.87 2.07 1bigA9 LYS 27 HB3 0.25 0.04 -0.10 -0.04 1.79 1.94 1bigA9 LYS 27 HG2 -0.04 -0.06 -0.12 -0.04 1.46 1.19 1bigA9 LYS 27 HG3 0.03 0.06 -0.20 -0.04 1.46 1.31 1bigA9 LYS 27 HD2 0.31 -0.02 -0.08 -0.04 1.69 1.86 1bigA9 LYS 27 HD3 0.22 0.03 -0.09 -0.04 1.68 1.80 1bigA9 LYS 27 HE2 0.10 -0.01 -0.01 -0.04 2.99 3.03 1bigA9 LYS 27 HE3 0.09 0.00 -0.03 -0.04 2.99 3.01 1bigA9 CYS 28 H 0.04 0.06 0.12 -0.55 8.50 8.18 1bigA9 CYS 28 HA 0.02 0.26 0.76 -0.75 4.58 4.87 1bigA9 CYS 28 HB2 0.02 0.08 -0.39 -0.04 2.97 2.64 1bigA9 CYS 28 HB3 0.02 -0.05 -0.06 -0.04 2.97 2.85 1bigA9 MET 29 H 0.04 0.34 -0.05 -0.55 8.47 8.25 1bigA9 MET 29 HA 0.04 0.10 0.76 -0.75 4.52 4.67 1bigA9 MET 29 HB2 0.07 0.09 0.17 -0.04 2.15 2.44 1bigA9 MET 29 HB3 0.07 0.01 0.05 -0.04 2.03 2.12 1bigA9 MET 29 HG2 0.08 0.03 -0.15 -0.04 2.63 2.54 1bigA9 MET 29 HG3 0.06 -0.07 -0.64 -0.04 2.56 1.87 1bigA9 MET 29 HE3 0.21 0.01 -0.19 -0.04 2.10 2.09 1bigA9 ASN 30 H 0.03 0.16 -0.05 -0.55 8.53 8.12 1bigA9 ASN 30 HA 0.02 0.01 0.29 -0.75 4.76 4.33 1bigA9 ASN 30 HB2 0.02 -0.01 0.06 -0.04 2.88 2.91 1bigA9 ASN 30 HB3 0.02 0.08 0.01 -0.04 2.79 2.86 1bigA9 ASN 30 HD21 0.01 0.00 0.03 -0.04 7.03 7.03 1bigA9 ASN 30 HD22 0.01 0.04 0.19 -0.04 7.74 7.94 1bigA9 GLY 31 H 0.02 -0.10 -0.39 -0.55 8.43 7.42 1bigA9 GLY 31 HA2 0.02 -0.01 0.41 -0.51 4.01 3.93 1bigA9 GLY 31 HA3 0.02 0.24 0.82 -0.51 4.01 4.58 1bigA9 LYS 32 H 0.04 0.63 0.04 -0.55 8.42 8.57 1bigA9 LYS 32 HA 0.04 0.49 1.08 -0.75 4.32 5.17 1bigA9 LYS 32 HB2 0.06 0.01 0.10 -0.04 1.87 2.00 1bigA9 LYS 32 HB3 0.07 0.11 -0.05 -0.04 1.79 1.87 1bigA9 LYS 32 HG2 0.05 0.10 0.04 -0.04 1.46 1.61 1bigA9 LYS 32 HG3 0.05 -0.08 -0.12 -0.04 1.46 1.26 1bigA9 LYS 32 HD2 0.03 0.07 -0.73 -0.04 1.69 1.01 1bigA9 LYS 32 HD3 0.03 0.01 -0.17 -0.04 1.68 1.51 1bigA9 LYS 32 HE2 0.02 -0.02 -0.13 -0.04 2.99 2.82 1bigA9 LYS 32 HE3 0.02 0.00 -0.08 -0.04 2.99 2.89 1bigA9 CYS 33 H 0.04 0.22 0.10 -0.55 8.50 8.32 1bigA9 CYS 33 HA 0.01 0.06 0.54 -0.75 4.58 4.43 1bigA9 CYS 33 HB2 0.03 -0.05 0.04 -0.04 2.97 2.95 1bigA9 CYS 33 HB3 -0.01 0.11 -0.06 -0.04 2.97 2.97 1bigA9 ARG 34 H -0.08 0.55 0.39 -0.55 8.46 8.77 1bigA9 ARG 34 HA -0.24 0.10 0.75 -0.75 4.34 4.20 1bigA9 ARG 34 HB2 -0.06 0.04 -0.19 -0.04 1.90 1.66 1bigA9 ARG 34 HB3 -0.13 -0.16 0.05 -0.04 1.80 1.52 1bigA9 ARG 34 HG2 -0.10 -0.05 -0.06 -0.04 1.67 1.42 1bigA9 ARG 34 HG3 -0.27 0.19 -0.07 -0.04 1.67 1.48 1bigA9 ARG 34 HD2 -0.70 0.01 0.17 -0.04 3.22 2.65 1bigA9 ARG 34 HD3 -0.58 -0.02 0.02 -0.04 3.22 2.59 1bigA9 CYS 35 H -0.42 0.23 0.18 -0.55 8.50 7.95 1bigA9 CYS 35 HA -0.45 0.27 0.95 -0.75 4.58 4.59 1bigA9 CYS 35 HB2 -0.49 0.01 0.03 -0.04 2.97 2.48 1bigA9 CYS 35 HB3 -0.31 0.07 0.11 -0.04 2.97 2.80 1bigA9 TYR 36 H -0.28 0.21 0.01 -0.55 8.29 7.69 1bigA9 TYR 36 HA -0.16 0.22 0.79 -0.75 4.56 4.65 1bigA9 TYR 36 HB2 -0.20 -0.01 -0.09 -0.04 3.06 2.72 1bigA9 TYR 36 HB3 -0.13 -0.05 0.06 -0.04 2.98 2.82 1bigA9 TYR 36 HD2 -0.19 0.08 -0.14 -0.04 7.15 6.87 1bigA9 TYR 36 HE2 -0.00 0.03 -0.10 -0.04 6.85 6.74 1bigA9 SER 37 H 0.02 0.15 0.02 -0.55 8.46 8.11 1bigA9 SER 37 HA -0.03 0.27 0.63 -0.75 4.49 4.60 1bigA9 SER 37 HB2 -0.03 -0.01 0.04 -0.04 3.95 3.91 1bigA9 SER 37 HB3 -0.02 0.05 0.03 -0.04 3.93 3.94