============================================================================= 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 4.592 1.006 -5.155 -99.200 -91.000 TRP 13 1.040 0.538 7.451 9.882 -99.200 -91.000 TRP6 13 1.020 -0.167 6.817 12.023 -99.200 -91.000 PHE 20 1.000 -1.881 2.118 -2.056 -99.200 -91.000 TYR 35 0.840 4.809 1.861 8.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bigA16 PHE 2 H -0.93 0.06 0.11 -0.55 8.34 7.03 1bigA16 PHE 2 HA -0.08 -0.05 0.33 -0.75 4.62 4.06 1bigA16 PHE 2 HB2 -0.01 0.05 0.09 -0.04 3.15 3.24 1bigA16 PHE 2 HB3 -0.05 -0.06 0.08 -0.04 3.06 2.99 1bigA16 PHE 2 HD2 -0.00 0.02 -0.23 -0.04 7.28 7.03 1bigA16 PHE 2 HE2 0.02 -0.02 -0.06 -0.04 7.38 7.28 1bigA16 PHE 2 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1bigA16 THR 3 H 0.23 0.38 0.20 -0.55 8.28 8.53 1bigA16 THR 3 HA 0.35 0.21 0.83 -0.75 4.39 5.02 1bigA16 THR 3 HB 0.15 -0.12 0.12 -0.04 4.32 4.43 1bigA16 THR 3 HG23 0.20 0.03 -0.36 -0.04 1.22 1.05 1bigA16 ASP 4 H 0.13 0.18 0.12 -0.55 8.40 8.28 1bigA16 ASP 4 HA 0.09 0.19 0.74 -0.75 4.63 4.89 1bigA16 ASP 4 HB2 0.05 0.01 0.19 -0.04 2.71 2.93 1bigA16 ASP 4 HB3 0.11 0.05 0.01 -0.04 2.70 2.82 1bigA16 VAL 5 H 0.09 0.06 -0.11 -0.55 8.24 7.73 1bigA16 VAL 5 HA 0.03 0.17 0.86 -0.75 4.13 4.45 1bigA16 VAL 5 HB 0.06 -0.05 0.03 -0.04 2.12 2.12 1bigA16 VAL 5 HG13 0.03 0.07 0.03 -0.04 0.97 1.06 1bigA16 VAL 5 HG23 0.03 -0.01 -0.13 -0.04 0.95 0.80 1bigA16 LYS 6 H 0.03 0.09 0.15 -0.55 8.42 8.14 1bigA16 LYS 6 HA 0.03 0.35 0.62 -0.75 4.32 4.56 1bigA16 LYS 6 HB2 0.02 0.03 0.12 -0.04 1.87 2.00 1bigA16 LYS 6 HB3 0.02 0.01 0.13 -0.04 1.79 1.90 1bigA16 LYS 6 HG2 0.02 -0.05 0.11 -0.04 1.46 1.49 1bigA16 LYS 6 HG3 0.02 -0.03 -0.20 -0.04 1.46 1.21 1bigA16 LYS 6 HD2 0.01 0.01 -0.04 -0.04 1.69 1.64 1bigA16 LYS 6 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1bigA16 LYS 6 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 1bigA16 LYS 6 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1bigA16 CYS 7 H 0.03 0.52 0.23 -0.55 8.50 8.73 1bigA16 CYS 7 HA 0.04 0.17 0.69 -0.75 4.58 4.72 1bigA16 CYS 7 HB2 0.04 -0.03 -0.14 -0.04 2.97 2.79 1bigA16 CYS 7 HB3 0.05 0.10 -0.40 -0.04 2.97 2.68 1bigA16 THR 8 H 0.02 0.23 -0.01 -0.55 8.28 7.98 1bigA16 THR 8 HA 0.01 0.17 0.71 -0.75 4.39 4.53 1bigA16 THR 8 HB 0.00 0.03 0.15 -0.04 4.32 4.46 1bigA16 THR 8 HG23 0.01 0.02 -0.24 -0.04 1.22 0.96 1bigA16 GLY 9 H 0.02 0.07 -0.18 -0.55 8.43 7.80 1bigA16 GLY 9 HA2 0.02 0.04 0.32 -0.51 4.01 3.87 1bigA16 GLY 9 HA3 -0.00 0.26 0.77 -0.51 4.01 4.52 1bigA16 SER 10 H 0.03 0.21 0.16 -0.55 8.46 8.31 1bigA16 SER 10 HA 0.15 -0.04 0.33 -0.75 4.49 4.17 1bigA16 SER 10 HB2 0.03 -0.03 0.22 -0.04 3.95 4.12 1bigA16 SER 10 HB3 0.30 0.32 0.21 -0.04 3.93 4.72 1bigA16 LYS 11 H -0.14 0.08 -0.07 -0.55 8.42 7.74 1bigA16 LYS 11 HA -0.73 0.10 0.35 -0.75 4.32 3.28 1bigA16 LYS 11 HB2 -0.21 0.08 -0.01 -0.04 1.87 1.69 1bigA16 LYS 11 HB3 -0.31 0.02 0.10 -0.04 1.79 1.56 1bigA16 LYS 11 HG2 -0.09 -0.15 -0.07 -0.04 1.46 1.11 1bigA16 LYS 11 HG3 -0.06 0.01 -0.17 -0.04 1.46 1.20 1bigA16 LYS 11 HD2 -0.05 0.07 -0.01 -0.04 1.69 1.66 1bigA16 LYS 11 HD3 -0.08 0.04 -0.05 -0.04 1.68 1.55 1bigA16 LYS 11 HE2 -0.14 0.01 0.02 -0.04 2.99 2.84 1bigA16 LYS 11 HE3 -0.09 -0.05 0.03 -0.04 2.99 2.84 1bigA16 GLN 12 H -0.00 0.16 -0.62 -0.55 8.47 7.46 1bigA16 GLN 12 HA 0.04 0.09 0.42 -0.75 4.36 4.15 1bigA16 GLN 12 HB2 0.03 0.09 -0.03 -0.04 2.15 2.19 1bigA16 GLN 12 HB3 0.05 0.03 -0.08 -0.04 2.02 1.98 1bigA16 GLN 12 HG2 0.02 -0.03 -0.05 -0.04 2.40 2.29 1bigA16 GLN 12 HG3 0.02 0.04 0.00 -0.04 2.39 2.42 1bigA16 GLN 12 HE21 -0.00 0.04 -0.06 -0.04 6.97 6.91 1bigA16 GLN 12 HE22 -0.02 -0.00 -0.05 -0.04 7.69 7.57 1bigA16 CYS 13 H 0.15 0.40 -0.16 -0.55 8.50 8.35 1bigA16 CYS 13 HA 0.13 -0.02 0.39 -0.75 4.58 4.32 1bigA16 CYS 13 HB2 0.26 0.15 -0.23 -0.04 2.97 3.11 1bigA16 CYS 13 HB3 0.11 0.05 0.06 -0.04 2.97 3.16 1bigA16 TRP 14 H 0.48 0.20 -0.54 -0.55 7.97 7.56 1bigA16 TRP 14 HA 0.06 0.12 0.01 -0.75 4.62 4.05 1bigA16 TRP 14 HB2 0.04 0.20 0.17 -0.04 3.23 3.60 1bigA16 TRP 14 HB3 0.04 0.10 0.13 -0.04 3.23 3.45 1bigA16 TRP 14 HD1 0.07 0.10 -0.27 -0.04 7.22 7.08 1bigA16 TRP 14 HE1 0.14 0.13 0.05 -0.04 10.20 10.48 1bigA16 TRP 14 HE3 0.03 0.08 0.07 -0.04 7.59 7.73 1bigA16 TRP 14 HZ2 0.03 -0.04 0.01 -0.04 7.44 7.40 1bigA16 TRP 14 HZ3 0.02 -0.00 -0.01 -0.04 7.13 7.09 1bigA16 TRP 14 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 1bigA16 PRO 15 HA 0.11 0.08 0.44 -0.51 4.44 4.56 1bigA16 PRO 15 HB2 0.07 0.02 -0.03 -0.04 2.28 2.30 1bigA16 PRO 15 HB3 0.10 0.02 0.08 -0.04 2.02 2.18 1bigA16 PRO 15 HG2 0.09 0.07 0.14 -0.04 2.03 2.29 1bigA16 PRO 15 HG3 0.08 0.01 0.09 -0.04 2.03 2.17 1bigA16 PRO 15 HD2 0.22 0.06 -0.12 -0.04 3.68 3.81 1bigA16 PRO 15 HD3 0.23 0.12 0.16 -0.04 3.65 4.12 1bigA16 VAL 16 H 0.11 0.40 -0.17 -0.55 8.24 8.03 1bigA16 VAL 16 HA 0.04 0.03 0.34 -0.75 4.13 3.79 1bigA16 VAL 16 HB 0.09 0.03 0.13 -0.04 2.12 2.34 1bigA16 VAL 16 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.86 1bigA16 VAL 16 HG23 0.05 0.00 0.04 -0.04 0.95 1.01 1bigA16 CYS 17 H 0.11 0.51 -0.37 -0.55 8.50 8.21 1bigA16 CYS 17 HA 0.20 -0.06 0.49 -0.75 4.58 4.45 1bigA16 CYS 17 HB2 0.09 -0.04 0.15 -0.04 2.97 3.13 1bigA16 CYS 17 HB3 0.04 0.41 0.30 -0.04 2.97 3.68 1bigA16 LYS 18 H 0.06 0.63 -0.16 -0.55 8.42 8.40 1bigA16 LYS 18 HA 0.03 -0.23 0.16 -0.75 4.32 3.52 1bigA16 LYS 18 HB2 0.04 0.13 0.05 -0.04 1.87 2.05 1bigA16 LYS 18 HB3 0.05 0.11 0.09 -0.04 1.79 1.99 1bigA16 LYS 18 HG2 0.02 0.04 -0.17 -0.04 1.46 1.31 1bigA16 LYS 18 HG3 0.01 -0.06 -0.09 -0.04 1.46 1.28 1bigA16 LYS 18 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 1bigA16 LYS 18 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 1bigA16 LYS 18 HE2 0.06 0.01 -0.00 -0.04 2.99 3.02 1bigA16 LYS 18 HE3 0.04 0.01 -0.07 -0.04 2.99 2.92 1bigA16 GLN 19 H 0.03 0.40 -0.63 -0.55 8.47 7.72 1bigA16 GLN 19 HA -0.01 0.01 0.39 -0.75 4.36 4.00 1bigA16 GLN 19 HB2 0.01 -0.01 0.04 -0.04 2.15 2.15 1bigA16 GLN 19 HB3 -0.00 0.11 0.17 -0.04 2.02 2.26 1bigA16 GLN 19 HG2 -0.04 0.02 -0.24 -0.04 2.40 2.10 1bigA16 GLN 19 HG3 -0.01 -0.04 -0.02 -0.04 2.39 2.28 1bigA16 GLN 19 HE21 -0.03 0.02 -0.05 -0.04 6.97 6.87 1bigA16 GLN 19 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 1bigA16 MET 20 H -0.06 0.50 0.10 -0.55 8.47 8.46 1bigA16 MET 20 HA -0.22 0.02 0.43 -0.75 4.52 3.99 1bigA16 MET 20 HB2 -0.27 -0.02 0.22 -0.04 2.15 2.04 1bigA16 MET 20 HB3 -0.78 -0.03 0.03 -0.04 2.03 1.20 1bigA16 MET 20 HG2 -0.15 -0.01 0.03 -0.04 2.63 2.45 1bigA16 MET 20 HG3 -0.08 0.15 0.12 -0.04 2.56 2.71 1bigA16 MET 20 HE3 0.08 0.03 -0.06 -0.04 2.10 2.11 1bigA16 PHE 21 H -0.02 0.36 0.12 -0.55 8.34 8.24 1bigA16 PHE 21 HA -0.04 0.12 0.74 -0.75 4.62 4.69 1bigA16 PHE 21 HB2 -0.06 -0.09 0.13 -0.04 3.15 3.10 1bigA16 PHE 21 HB3 -0.07 0.00 -0.03 -0.04 3.06 2.93 1bigA16 PHE 21 HD2 -0.07 -0.01 0.02 -0.04 7.28 7.18 1bigA16 PHE 21 HE2 -0.10 -0.06 -0.00 -0.04 7.38 7.18 1bigA16 PHE 21 HZ -0.14 -0.00 0.06 -0.04 7.32 7.20 1bigA16 GLY 22 H 0.12 0.16 0.00 -0.55 8.43 8.17 1bigA16 GLY 22 HA2 0.02 0.24 0.33 -0.51 4.01 4.08 1bigA16 GLY 22 HA3 0.03 0.16 0.84 -0.51 4.01 4.52 1bigA16 LYS 23 H 0.05 0.03 -0.16 -0.55 8.42 7.78 1bigA16 LYS 23 HA -0.05 0.20 0.84 -0.75 4.32 4.56 1bigA16 LYS 23 HB2 -0.04 -0.06 0.14 -0.04 1.87 1.86 1bigA16 LYS 23 HB3 -0.08 -0.10 0.02 -0.04 1.79 1.60 1bigA16 LYS 23 HG2 -0.07 0.23 0.03 -0.04 1.46 1.60 1bigA16 LYS 23 HG3 -0.04 0.03 -0.08 -0.04 1.46 1.34 1bigA16 LYS 23 HD2 0.04 -0.12 -0.76 -0.04 1.69 0.80 1bigA16 LYS 23 HD3 0.01 -0.07 -0.15 -0.04 1.68 1.42 1bigA16 LYS 23 HE2 -0.08 0.00 -0.11 -0.04 2.99 2.76 1bigA16 LYS 23 HE3 -0.02 0.05 -0.15 -0.04 2.99 2.83 1bigA16 PRO 24 HA -0.04 0.15 0.14 -0.51 4.44 4.19 1bigA16 PRO 24 HB2 -0.05 -0.01 0.05 -0.04 2.28 2.23 1bigA16 PRO 24 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 1bigA16 PRO 24 HG2 -0.25 -0.02 -0.06 -0.04 2.03 1.66 1bigA16 PRO 24 HG3 -0.09 0.05 0.03 -0.04 2.03 1.98 1bigA16 PRO 24 HD2 -0.12 0.03 0.14 -0.04 3.68 3.69 1bigA16 PRO 24 HD3 -0.06 0.27 0.11 -0.04 3.65 3.92 1bigA16 ASN 25 H -0.35 -0.03 -0.71 -0.55 8.53 6.90 1bigA16 ASN 25 HA -2.79 0.15 0.75 -0.75 4.76 2.11 1bigA16 ASN 25 HB2 -0.21 -0.07 -0.07 -0.04 2.88 2.49 1bigA16 ASN 25 HB3 -0.75 -0.05 0.12 -0.04 2.79 2.07 1bigA16 ASN 25 HD21 -0.23 -0.05 -0.12 -0.04 7.03 6.59 1bigA16 ASN 25 HD22 -0.27 0.05 -0.08 -0.04 7.74 7.41 1bigA16 GLY 26 H -0.08 0.10 0.10 -0.55 8.43 8.01 1bigA16 GLY 26 HA2 -0.34 -0.14 0.28 -0.51 4.01 3.29 1bigA16 GLY 26 HA3 -0.01 0.36 0.73 -0.51 4.01 4.58 1bigA16 LYS 27 H -0.17 0.42 0.13 -0.55 8.42 8.24 1bigA16 LYS 27 HA 0.20 0.03 0.88 -0.75 4.32 4.68 1bigA16 LYS 27 HB2 0.13 -0.05 0.15 -0.04 1.87 2.05 1bigA16 LYS 27 HB3 0.23 0.01 -0.13 -0.04 1.79 1.86 1bigA16 LYS 27 HG2 -0.08 -0.00 -0.29 -0.04 1.46 1.05 1bigA16 LYS 27 HG3 0.02 0.06 -0.07 -0.04 1.46 1.42 1bigA16 LYS 27 HD2 -0.21 0.06 -0.12 -0.04 1.69 1.37 1bigA16 LYS 27 HD3 -0.16 0.01 -0.11 -0.04 1.68 1.37 1bigA16 LYS 27 HE2 -1.49 -0.18 -0.29 -0.04 2.99 0.99 1bigA16 LYS 27 HE3 -0.49 -0.05 -0.38 -0.04 2.99 2.03 1bigA16 CYS 28 H 0.07 0.07 0.12 -0.55 8.50 8.21 1bigA16 CYS 28 HA 0.04 0.25 0.77 -0.75 4.58 4.88 1bigA16 CYS 28 HB2 0.05 0.02 -0.37 -0.04 2.97 2.63 1bigA16 CYS 28 HB3 0.04 -0.01 -0.05 -0.04 2.97 2.91 1bigA16 MET 29 H 0.03 0.42 -0.02 -0.55 8.47 8.35 1bigA16 MET 29 HA 0.02 0.12 0.81 -0.75 4.52 4.72 1bigA16 MET 29 HB2 0.02 0.09 0.20 -0.04 2.15 2.41 1bigA16 MET 29 HB3 0.01 0.01 0.06 -0.04 2.03 2.06 1bigA16 MET 29 HG2 0.00 0.03 -0.20 -0.04 2.63 2.42 1bigA16 MET 29 HG3 0.01 -0.02 -0.42 -0.04 2.56 2.09 1bigA16 MET 29 HE3 0.06 0.02 -0.14 -0.04 2.10 2.00 1bigA16 ASN 30 H 0.02 0.18 -0.08 -0.55 8.53 8.10 1bigA16 ASN 30 HA 0.01 0.01 0.28 -0.75 4.76 4.31 1bigA16 ASN 30 HB2 0.00 0.08 -0.08 -0.04 2.88 2.84 1bigA16 ASN 30 HB3 0.01 0.04 0.17 -0.04 2.79 2.97 1bigA16 ASN 30 HD21 0.01 0.03 0.04 -0.04 7.03 7.06 1bigA16 ASN 30 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1bigA16 GLY 31 H 0.02 -0.10 -0.41 -0.55 8.43 7.39 1bigA16 GLY 31 HA2 0.02 0.04 0.40 -0.51 4.01 3.95 1bigA16 GLY 31 HA3 0.01 0.23 0.81 -0.51 4.01 4.56 1bigA16 LYS 32 H 0.02 0.63 0.01 -0.55 8.42 8.53 1bigA16 LYS 32 HA 0.04 0.32 0.98 -0.75 4.32 4.90 1bigA16 LYS 32 HB2 0.03 -0.01 0.06 -0.04 1.87 1.90 1bigA16 LYS 32 HB3 0.05 0.10 0.07 -0.04 1.79 1.97 1bigA16 LYS 32 HG2 0.01 0.04 -0.05 -0.04 1.46 1.42 1bigA16 LYS 32 HG3 0.02 0.01 -0.29 -0.04 1.46 1.16 1bigA16 LYS 32 HD2 0.01 -0.06 -0.08 -0.04 1.69 1.52 1bigA16 LYS 32 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1bigA16 LYS 32 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1bigA16 LYS 32 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.86 1bigA16 CYS 33 H 0.06 0.43 0.10 -0.55 8.50 8.55 1bigA16 CYS 33 HA 0.05 0.03 0.55 -0.75 4.58 4.46 1bigA16 CYS 33 HB2 0.08 0.02 0.04 -0.04 2.97 3.07 1bigA16 CYS 33 HB3 0.08 0.09 -0.05 -0.04 2.97 3.05 1bigA16 ARG 34 H 0.00 0.65 0.41 -0.55 8.46 8.97 1bigA16 ARG 34 HA -0.04 0.10 0.75 -0.75 4.34 4.40 1bigA16 ARG 34 HB2 -0.03 0.05 -0.17 -0.04 1.90 1.70 1bigA16 ARG 34 HB3 -0.11 -0.08 -0.05 -0.04 1.80 1.52 1bigA16 ARG 34 HG2 -0.17 -0.04 -0.08 -0.04 1.67 1.34 1bigA16 ARG 34 HG3 -0.28 0.15 -0.09 -0.04 1.67 1.41 1bigA16 ARG 34 HD2 -0.07 0.01 0.18 -0.04 3.22 3.30 1bigA16 ARG 34 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 1bigA16 CYS 35 H -0.21 0.24 0.18 -0.55 8.50 8.16 1bigA16 CYS 35 HA -0.19 0.19 0.90 -0.75 4.58 4.72 1bigA16 CYS 35 HB2 -0.30 0.02 0.03 -0.04 2.97 2.68 1bigA16 CYS 35 HB3 -0.16 0.11 0.08 -0.04 2.97 2.95 1bigA16 TYR 36 H -0.10 0.19 -0.06 -0.55 8.29 7.77 1bigA16 TYR 36 HA -0.08 0.21 0.70 -0.75 4.56 4.63 1bigA16 TYR 36 HB2 -0.18 -0.03 -0.08 -0.04 3.06 2.72 1bigA16 TYR 36 HB3 -0.10 -0.05 0.07 -0.04 2.98 2.85 1bigA16 TYR 36 HD2 -0.11 -0.06 -0.03 -0.04 7.15 6.91 1bigA16 TYR 36 HE2 0.08 0.07 -0.18 -0.04 6.85 6.78 1bigA16 SER 37 H 0.09 0.10 0.02 -0.55 8.46 8.12 1bigA16 SER 37 HA -0.02 0.08 0.12 -0.75 4.49 3.91 1bigA16 SER 37 HB2 -0.04 -0.01 -0.02 -0.04 3.95 3.84 1bigA16 SER 37 HB3 -0.03 0.06 0.05 -0.04 3.93 3.97