============================================================================= 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 7.890 1.057 -1.444 -99.200 -91.000 TRP 13 1.040 0.581 7.465 9.972 -99.200 -91.000 TRP6 13 1.020 0.184 6.568 12.096 -99.200 -91.000 PHE 20 1.000 -4.801 -1.542 -0.633 -99.200 -91.000 TYR 35 0.840 4.294 2.145 8.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bigA13 PHE 2 H 0.31 0.10 0.12 -0.55 8.34 8.32 1bigA13 PHE 2 HA -0.01 -0.08 0.28 -0.75 4.62 4.06 1bigA13 PHE 2 HB2 -0.01 -0.03 0.02 -0.04 3.15 3.09 1bigA13 PHE 2 HB3 -0.00 0.07 -0.01 -0.04 3.06 3.08 1bigA13 PHE 2 HD2 -0.02 0.03 0.04 -0.04 7.28 7.28 1bigA13 PHE 2 HE2 -0.04 -0.01 0.00 -0.04 7.38 7.30 1bigA13 PHE 2 HZ -0.04 -0.02 -0.01 -0.04 7.32 7.22 1bigA13 THR 3 H 0.09 0.34 0.18 -0.55 8.28 8.34 1bigA13 THR 3 HA 0.09 0.19 0.73 -0.75 4.39 4.65 1bigA13 THR 3 HB 0.05 -0.10 0.09 -0.04 4.32 4.32 1bigA13 THR 3 HG23 0.04 0.01 -0.30 -0.04 1.22 0.93 1bigA13 ASP 4 H 0.06 0.16 0.10 -0.55 8.40 8.17 1bigA13 ASP 4 HA 0.06 0.22 0.80 -0.75 4.63 4.95 1bigA13 ASP 4 HB2 0.05 0.03 -0.08 -0.04 2.71 2.67 1bigA13 ASP 4 HB3 0.04 0.00 0.09 -0.04 2.70 2.79 1bigA13 VAL 5 H 0.04 0.06 -0.07 -0.55 8.24 7.73 1bigA13 VAL 5 HA 0.03 0.18 0.87 -0.75 4.13 4.46 1bigA13 VAL 5 HB 0.04 -0.05 0.00 -0.04 2.12 2.07 1bigA13 VAL 5 HG13 0.04 0.02 -0.09 -0.04 0.97 0.89 1bigA13 VAL 5 HG23 0.03 0.04 0.06 -0.04 0.95 1.03 1bigA13 LYS 6 H 0.02 0.09 0.17 -0.55 8.42 8.14 1bigA13 LYS 6 HA 0.02 0.36 0.63 -0.75 4.32 4.58 1bigA13 LYS 6 HB2 0.02 0.04 0.11 -0.04 1.87 2.00 1bigA13 LYS 6 HB3 0.02 0.00 0.14 -0.04 1.79 1.91 1bigA13 LYS 6 HG2 0.02 -0.06 0.12 -0.04 1.46 1.50 1bigA13 LYS 6 HG3 0.02 -0.02 -0.16 -0.04 1.46 1.26 1bigA13 LYS 6 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1bigA13 LYS 6 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1bigA13 LYS 6 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1bigA13 LYS 6 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1bigA13 CYS 7 H 0.02 0.53 0.25 -0.55 8.50 8.76 1bigA13 CYS 7 HA 0.03 0.17 0.72 -0.75 4.58 4.75 1bigA13 CYS 7 HB2 0.03 -0.02 -0.09 -0.04 2.97 2.86 1bigA13 CYS 7 HB3 0.03 0.10 -0.31 -0.04 2.97 2.74 1bigA13 THR 8 H 0.02 0.23 0.00 -0.55 8.28 7.98 1bigA13 THR 8 HA 0.01 0.18 0.73 -0.75 4.39 4.55 1bigA13 THR 8 HB 0.00 0.02 0.15 -0.04 4.32 4.45 1bigA13 THR 8 HG23 0.01 0.02 -0.25 -0.04 1.22 0.96 1bigA13 GLY 9 H 0.02 0.08 -0.16 -0.55 8.43 7.83 1bigA13 GLY 9 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 1bigA13 GLY 9 HA3 -0.01 0.23 0.77 -0.51 4.01 4.49 1bigA13 SER 10 H 0.02 0.18 0.16 -0.55 8.46 8.27 1bigA13 SER 10 HA 0.13 -0.02 0.38 -0.75 4.49 4.23 1bigA13 SER 10 HB2 0.04 -0.05 0.25 -0.04 3.95 4.15 1bigA13 SER 10 HB3 0.25 0.25 0.19 -0.04 3.93 4.58 1bigA13 LYS 11 H -0.14 0.09 0.06 -0.55 8.42 7.87 1bigA13 LYS 11 HA -1.11 0.10 0.40 -0.75 4.32 2.95 1bigA13 LYS 11 HB2 -0.20 -0.02 0.04 -0.04 1.87 1.65 1bigA13 LYS 11 HB3 -0.37 0.08 0.02 -0.04 1.79 1.48 1bigA13 LYS 11 HG2 -0.71 0.06 0.10 -0.04 1.46 0.87 1bigA13 LYS 11 HG3 -0.29 -0.10 0.14 -0.04 1.46 1.17 1bigA13 LYS 11 HD2 -0.18 0.00 0.04 -0.04 1.69 1.51 1bigA13 LYS 11 HD3 -0.27 0.05 0.03 -0.04 1.68 1.44 1bigA13 LYS 11 HE2 -0.17 -0.03 0.05 -0.04 2.99 2.80 1bigA13 LYS 11 HE3 -0.16 0.03 0.03 -0.04 2.99 2.86 1bigA13 GLN 12 H -0.03 0.05 -0.65 -0.55 8.47 7.29 1bigA13 GLN 12 HA 0.01 0.07 0.35 -0.75 4.36 4.03 1bigA13 GLN 12 HB2 0.01 -0.01 -0.15 -0.04 2.15 1.95 1bigA13 GLN 12 HB3 0.04 0.04 -0.13 -0.04 2.02 1.92 1bigA13 GLN 12 HG2 -0.00 0.02 -0.01 -0.04 2.40 2.36 1bigA13 GLN 12 HG3 0.01 -0.02 -0.05 -0.04 2.39 2.29 1bigA13 GLN 12 HE21 0.02 -0.00 -0.05 -0.04 6.97 6.90 1bigA13 GLN 12 HE22 0.02 0.01 -0.02 -0.04 7.69 7.67 1bigA13 CYS 13 H 0.17 0.55 -0.27 -0.55 8.50 8.39 1bigA13 CYS 13 HA 0.11 -0.02 0.42 -0.75 4.58 4.34 1bigA13 CYS 13 HB2 0.23 0.24 -0.17 -0.04 2.97 3.23 1bigA13 CYS 13 HB3 0.11 0.08 0.12 -0.04 2.97 3.24 1bigA13 TRP 14 H 0.45 0.39 -0.46 -0.55 7.97 7.81 1bigA13 TRP 14 HA -0.04 0.01 0.10 -0.75 4.62 3.93 1bigA13 TRP 14 HB2 -0.04 0.20 0.27 -0.04 3.23 3.63 1bigA13 TRP 14 HB3 -0.04 0.11 0.18 -0.04 3.23 3.44 1bigA13 TRP 14 HD1 -0.06 0.12 -0.05 -0.04 7.22 7.19 1bigA13 TRP 14 HE1 -0.17 0.17 -0.02 -0.04 10.20 10.14 1bigA13 TRP 14 HE3 -0.06 0.09 0.09 -0.04 7.59 7.66 1bigA13 TRP 14 HZ2 -0.20 -0.02 -0.00 -0.04 7.44 7.18 1bigA13 TRP 14 HZ3 -0.07 -0.00 -0.00 -0.04 7.13 7.02 1bigA13 TRP 14 HH2 -0.10 -0.01 -0.00 -0.04 7.19 7.04 1bigA13 PRO 15 HA 0.09 0.09 0.45 -0.51 4.44 4.56 1bigA13 PRO 15 HB2 0.05 0.03 -0.03 -0.04 2.28 2.30 1bigA13 PRO 15 HB3 0.07 0.03 0.08 -0.04 2.02 2.16 1bigA13 PRO 15 HG2 0.07 0.08 0.14 -0.04 2.03 2.27 1bigA13 PRO 15 HG3 0.05 0.02 0.08 -0.04 2.03 2.13 1bigA13 PRO 15 HD2 0.18 0.12 0.03 -0.04 3.68 3.97 1bigA13 PRO 15 HD3 0.17 0.11 0.17 -0.04 3.65 4.06 1bigA13 VAL 16 H 0.09 0.39 -0.16 -0.55 8.24 8.01 1bigA13 VAL 16 HA 0.05 0.05 0.35 -0.75 4.13 3.83 1bigA13 VAL 16 HB 0.07 -0.01 0.14 -0.04 2.12 2.28 1bigA13 VAL 16 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 1bigA13 VAL 16 HG23 0.04 0.00 0.04 -0.04 0.95 1.00 1bigA13 CYS 17 H 0.07 0.43 -0.37 -0.55 8.50 8.09 1bigA13 CYS 17 HA 0.06 -0.03 0.46 -0.75 4.58 4.32 1bigA13 CYS 17 HB2 0.03 -0.04 0.12 -0.04 2.97 3.04 1bigA13 CYS 17 HB3 -0.01 0.35 0.14 -0.04 2.97 3.41 1bigA13 LYS 18 H 0.05 0.54 -0.35 -0.55 8.42 8.10 1bigA13 LYS 18 HA 0.04 -0.26 0.19 -0.75 4.32 3.53 1bigA13 LYS 18 HB2 0.04 0.14 0.04 -0.04 1.87 2.04 1bigA13 LYS 18 HB3 0.05 0.11 0.09 -0.04 1.79 2.00 1bigA13 LYS 18 HG2 0.03 0.05 -0.20 -0.04 1.46 1.30 1bigA13 LYS 18 HG3 0.02 -0.06 -0.07 -0.04 1.46 1.30 1bigA13 LYS 18 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 1bigA13 LYS 18 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.63 1bigA13 LYS 18 HE2 0.05 0.01 0.00 -0.04 2.99 3.01 1bigA13 LYS 18 HE3 0.04 0.01 -0.07 -0.04 2.99 2.93 1bigA13 GLN 19 H 0.05 0.44 -0.49 -0.55 8.47 7.92 1bigA13 GLN 19 HA 0.03 0.03 0.37 -0.75 4.36 4.04 1bigA13 GLN 19 HB2 0.03 -0.02 0.05 -0.04 2.15 2.17 1bigA13 GLN 19 HB3 0.04 0.10 0.14 -0.04 2.02 2.26 1bigA13 GLN 19 HG2 0.02 -0.07 -0.04 -0.04 2.40 2.27 1bigA13 GLN 19 HG3 0.02 0.03 -0.25 -0.04 2.39 2.14 1bigA13 GLN 19 HE21 0.01 0.04 -0.03 -0.04 6.97 6.94 1bigA13 GLN 19 HE22 0.01 -0.04 0.00 -0.04 7.69 7.62 1bigA13 MET 20 H 0.06 0.48 -0.02 -0.55 8.47 8.44 1bigA13 MET 20 HA 0.04 -0.02 0.37 -0.75 4.52 4.15 1bigA13 MET 20 HB2 0.06 0.16 0.18 -0.04 2.15 2.51 1bigA13 MET 20 HB3 0.11 -0.05 0.15 -0.04 2.03 2.20 1bigA13 MET 20 HG2 0.08 0.04 -0.04 -0.04 2.63 2.67 1bigA13 MET 20 HG3 0.05 -0.03 0.05 -0.04 2.56 2.59 1bigA13 MET 20 HE3 0.05 -0.02 -0.04 -0.04 2.10 2.04 1bigA13 PHE 21 H 0.16 0.49 -0.05 -0.55 8.34 8.38 1bigA13 PHE 21 HA 0.00 0.16 0.84 -0.75 4.62 4.87 1bigA13 PHE 21 HB2 0.01 -0.04 -0.07 -0.04 3.15 3.00 1bigA13 PHE 21 HB3 -0.00 -0.11 0.06 -0.04 3.06 2.97 1bigA13 PHE 21 HD2 0.00 0.02 -0.27 -0.04 7.28 6.99 1bigA13 PHE 21 HE2 0.00 -0.02 -0.04 -0.04 7.38 7.28 1bigA13 PHE 21 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.23 1bigA13 GLY 22 H 0.20 0.02 0.12 -0.55 8.43 8.23 1bigA13 GLY 22 HA2 0.08 0.19 0.39 -0.51 4.01 4.16 1bigA13 GLY 22 HA3 0.14 0.14 0.85 -0.51 4.01 4.63 1bigA13 LYS 23 H 0.06 0.07 -0.12 -0.55 8.42 7.87 1bigA13 LYS 23 HA -0.06 0.19 0.82 -0.75 4.32 4.51 1bigA13 LYS 23 HB2 -0.07 -0.06 0.14 -0.04 1.87 1.84 1bigA13 LYS 23 HB3 -0.10 -0.07 0.21 -0.04 1.79 1.79 1bigA13 LYS 23 HG2 -0.23 0.15 0.08 -0.04 1.46 1.42 1bigA13 LYS 23 HG3 -0.12 -0.09 0.06 -0.04 1.46 1.26 1bigA13 LYS 23 HD2 -0.00 0.15 -0.71 -0.04 1.69 1.10 1bigA13 LYS 23 HD3 -0.35 -0.08 -0.22 -0.04 1.68 0.99 1bigA13 LYS 23 HE2 -0.35 -0.00 -0.11 -0.04 2.99 2.49 1bigA13 LYS 23 HE3 -0.58 0.04 -0.04 -0.04 2.99 2.37 1bigA13 PRO 24 HA -0.05 0.16 0.14 -0.51 4.44 4.18 1bigA13 PRO 24 HB2 -0.06 -0.01 0.04 -0.04 2.28 2.21 1bigA13 PRO 24 HB3 -0.02 0.04 0.05 -0.04 2.02 2.05 1bigA13 PRO 24 HG2 -0.22 -0.02 -0.05 -0.04 2.03 1.70 1bigA13 PRO 24 HG3 -0.08 0.05 0.02 -0.04 2.03 1.98 1bigA13 PRO 24 HD2 -0.11 0.07 0.16 -0.04 3.68 3.75 1bigA13 PRO 24 HD3 -0.04 0.26 -0.01 -0.04 3.65 3.82 1bigA13 ASN 25 H -0.41 0.06 -0.71 -0.55 8.53 6.93 1bigA13 ASN 25 HA -2.60 0.11 0.86 -0.75 4.76 2.38 1bigA13 ASN 25 HB2 -0.67 -0.07 -0.02 -0.04 2.88 2.08 1bigA13 ASN 25 HB3 -1.53 -0.01 -0.07 -0.04 2.79 1.14 1bigA13 ASN 25 HD21 -1.04 -0.02 -0.04 -0.04 7.03 5.90 1bigA13 ASN 25 HD22 -0.67 0.02 -0.05 -0.04 7.74 7.00 1bigA13 GLY 26 H -1.37 0.18 0.06 -0.55 8.43 6.75 1bigA13 GLY 26 HA2 0.20 -0.01 0.54 -0.51 4.01 4.23 1bigA13 GLY 26 HA3 0.05 0.15 0.22 -0.51 4.01 3.92 1bigA13 LYS 27 H 0.20 0.37 0.03 -0.55 8.42 8.47 1bigA13 LYS 27 HA 0.23 0.03 0.90 -0.75 4.32 4.72 1bigA13 LYS 27 HB2 0.14 -0.04 0.14 -0.04 1.87 2.07 1bigA13 LYS 27 HB3 0.42 0.01 -0.09 -0.04 1.79 2.09 1bigA13 LYS 27 HG2 0.02 -0.02 -0.15 -0.04 1.46 1.26 1bigA13 LYS 27 HG3 -0.04 0.06 -0.25 -0.04 1.46 1.19 1bigA13 LYS 27 HD2 -0.10 -0.02 -0.10 -0.04 1.69 1.43 1bigA13 LYS 27 HD3 -0.28 0.04 -0.09 -0.04 1.68 1.32 1bigA13 LYS 27 HE2 -0.04 0.07 -0.05 -0.04 2.99 2.92 1bigA13 LYS 27 HE3 0.05 -0.05 0.00 -0.04 2.99 2.95 1bigA13 CYS 28 H 0.07 0.10 0.11 -0.55 8.50 8.24 1bigA13 CYS 28 HA 0.02 0.29 0.86 -0.75 4.58 4.99 1bigA13 CYS 28 HB2 0.04 0.13 -0.40 -0.04 2.97 2.70 1bigA13 CYS 28 HB3 0.03 -0.04 -0.11 -0.04 2.97 2.81 1bigA13 MET 29 H 0.01 0.43 -0.01 -0.55 8.47 8.36 1bigA13 MET 29 HA 0.01 0.12 0.79 -0.75 4.52 4.69 1bigA13 MET 29 HB2 0.02 0.09 0.18 -0.04 2.15 2.39 1bigA13 MET 29 HB3 0.04 0.01 0.06 -0.04 2.03 2.09 1bigA13 MET 29 HG2 -0.05 0.03 -0.17 -0.04 2.63 2.40 1bigA13 MET 29 HG3 -0.09 -0.05 -0.54 -0.04 2.56 1.84 1bigA13 MET 29 HE3 -0.21 0.01 -0.16 -0.04 2.10 1.70 1bigA13 ASN 30 H 0.02 0.18 -0.07 -0.55 8.53 8.11 1bigA13 ASN 30 HA 0.02 0.01 0.28 -0.75 4.76 4.31 1bigA13 ASN 30 HB2 0.02 0.04 0.17 -0.04 2.88 3.07 1bigA13 ASN 30 HB3 0.02 -0.00 0.07 -0.04 2.79 2.83 1bigA13 ASN 30 HD21 0.02 -0.01 0.10 -0.04 7.03 7.10 1bigA13 ASN 30 HD22 0.02 0.01 -0.02 -0.04 7.74 7.72 1bigA13 GLY 31 H 0.02 -0.10 -0.42 -0.55 8.43 7.39 1bigA13 GLY 31 HA2 0.02 0.03 0.38 -0.51 4.01 3.93 1bigA13 GLY 31 HA3 0.02 0.22 0.79 -0.51 4.01 4.53 1bigA13 LYS 32 H 0.03 0.62 0.01 -0.55 8.42 8.52 1bigA13 LYS 32 HA 0.03 0.35 0.98 -0.75 4.32 4.92 1bigA13 LYS 32 HB2 0.05 -0.01 0.07 -0.04 1.87 1.94 1bigA13 LYS 32 HB3 0.05 0.10 0.04 -0.04 1.79 1.93 1bigA13 LYS 32 HG2 0.04 -0.01 -0.12 -0.04 1.46 1.33 1bigA13 LYS 32 HG3 0.05 0.02 -0.03 -0.04 1.46 1.46 1bigA13 LYS 32 HD2 0.03 0.08 -0.43 -0.04 1.69 1.33 1bigA13 LYS 32 HD3 0.03 -0.02 -0.17 -0.04 1.68 1.48 1bigA13 LYS 32 HE2 0.04 0.04 -0.28 -0.04 2.99 2.75 1bigA13 LYS 32 HE3 0.03 0.02 -0.44 -0.04 2.99 2.56 1bigA13 CYS 33 H 0.03 0.55 0.13 -0.55 8.50 8.66 1bigA13 CYS 33 HA 0.01 0.04 0.52 -0.75 4.58 4.41 1bigA13 CYS 33 HB2 0.03 0.04 -0.07 -0.04 2.97 2.94 1bigA13 CYS 33 HB3 0.03 -0.08 -0.00 -0.04 2.97 2.87 1bigA13 ARG 34 H -0.01 0.60 0.40 -0.55 8.46 8.90 1bigA13 ARG 34 HA -0.24 0.08 0.75 -0.75 4.34 4.17 1bigA13 ARG 34 HB2 -0.31 0.06 -0.25 -0.04 1.90 1.36 1bigA13 ARG 34 HB3 -0.10 -0.10 -0.09 -0.04 1.80 1.46 1bigA13 ARG 34 HG2 -0.38 -0.05 -0.07 -0.04 1.67 1.13 1bigA13 ARG 34 HG3 -0.31 0.22 -0.06 -0.04 1.67 1.48 1bigA13 ARG 34 HD2 -0.88 -0.03 0.18 -0.04 3.22 2.44 1bigA13 ARG 34 HD3 -1.40 -0.02 0.03 -0.04 3.22 1.79 1bigA13 CYS 35 H -0.19 0.21 0.19 -0.55 8.50 8.17 1bigA13 CYS 35 HA 0.04 0.26 1.04 -0.75 4.58 5.16 1bigA13 CYS 35 HB2 -0.09 0.02 0.06 -0.04 2.97 2.92 1bigA13 CYS 35 HB3 -0.08 0.10 0.17 -0.04 2.97 3.11 1bigA13 TYR 36 H 0.04 0.39 0.22 -0.55 8.29 8.38 1bigA13 TYR 36 HA -0.14 0.18 0.78 -0.75 4.56 4.63 1bigA13 TYR 36 HB2 -0.26 0.05 -0.08 -0.04 3.06 2.73 1bigA13 TYR 36 HB3 -0.17 -0.10 0.05 -0.04 2.98 2.71 1bigA13 TYR 36 HD2 -0.15 -0.03 -0.41 -0.04 7.15 6.52 1bigA13 TYR 36 HE2 -0.03 -0.03 -0.31 -0.04 6.85 6.43 1bigA13 SER 37 H 0.02 0.09 0.03 -0.55 8.46 8.06 1bigA13 SER 37 HA -0.06 0.06 0.13 -0.75 4.49 3.88 1bigA13 SER 37 HB2 -0.03 0.00 -0.02 -0.04 3.95 3.86 1bigA13 SER 37 HB3 -0.03 0.05 0.05 -0.04 3.93 3.96