============================================================================= 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 6.536 -0.572 -3.868 -99.200 -91.000 TRP 13 1.040 0.940 7.018 9.748 -99.200 -91.000 TRP6 13 1.020 0.184 6.286 11.842 -99.200 -91.000 PHE 20 1.000 -2.295 1.592 -1.900 -99.200 -91.000 TYR 35 0.840 4.179 1.750 8.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bigA6 PHE 2 H -0.68 0.09 0.11 -0.55 8.34 7.30 1bigA6 PHE 2 HA 0.07 -0.14 0.34 -0.75 4.62 4.13 1bigA6 PHE 2 HB2 0.04 0.07 -0.02 -0.04 3.15 3.21 1bigA6 PHE 2 HB3 0.05 -0.05 0.07 -0.04 3.06 3.09 1bigA6 PHE 2 HD2 0.05 0.00 -0.12 -0.04 7.28 7.17 1bigA6 PHE 2 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.34 1bigA6 PHE 2 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 1bigA6 THR 3 H 0.16 0.51 0.23 -0.55 8.28 8.63 1bigA6 THR 3 HA 0.10 0.17 0.71 -0.75 4.39 4.62 1bigA6 THR 3 HB -0.12 -0.10 0.02 -0.04 4.32 4.08 1bigA6 THR 3 HG23 -0.32 0.02 -0.23 -0.04 1.22 0.64 1bigA6 ASP 4 H 0.01 0.19 0.03 -0.55 8.40 8.08 1bigA6 ASP 4 HA 0.03 0.18 0.80 -0.75 4.63 4.88 1bigA6 ASP 4 HB2 0.05 0.03 -0.07 -0.04 2.71 2.68 1bigA6 ASP 4 HB3 0.03 0.01 0.15 -0.04 2.70 2.85 1bigA6 VAL 5 H -0.01 0.09 -0.16 -0.55 8.24 7.60 1bigA6 VAL 5 HA -0.02 0.18 0.93 -0.75 4.13 4.47 1bigA6 VAL 5 HB -0.06 -0.05 0.03 -0.04 2.12 2.00 1bigA6 VAL 5 HG13 -0.04 0.04 -0.09 -0.04 0.97 0.84 1bigA6 VAL 5 HG23 -0.09 -0.01 -0.12 -0.04 0.95 0.70 1bigA6 LYS 6 H -0.01 0.13 0.15 -0.55 8.42 8.14 1bigA6 LYS 6 HA -0.00 0.26 0.47 -0.75 4.32 4.28 1bigA6 LYS 6 HB2 -0.00 0.01 0.04 -0.04 1.87 1.88 1bigA6 LYS 6 HB3 -0.00 0.02 0.16 -0.04 1.79 1.93 1bigA6 LYS 6 HG2 -0.01 -0.04 0.14 -0.04 1.46 1.51 1bigA6 LYS 6 HG3 -0.01 -0.01 0.12 -0.04 1.46 1.52 1bigA6 LYS 6 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 1bigA6 LYS 6 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 1bigA6 LYS 6 HE2 -0.00 0.00 0.03 -0.04 2.99 2.97 1bigA6 LYS 6 HE3 -0.00 0.02 0.05 -0.04 2.99 3.01 1bigA6 CYS 7 H 0.00 0.54 0.17 -0.55 8.50 8.66 1bigA6 CYS 7 HA -0.00 0.17 0.76 -0.75 4.58 4.76 1bigA6 CYS 7 HB2 0.01 -0.18 -0.06 -0.04 2.97 2.70 1bigA6 CYS 7 HB3 0.01 0.13 -0.18 -0.04 2.97 2.88 1bigA6 THR 8 H -0.00 -0.02 0.14 -0.55 8.28 7.85 1bigA6 THR 8 HA -0.00 0.24 0.87 -0.75 4.39 4.74 1bigA6 THR 8 HB -0.01 0.08 -0.07 -0.04 4.32 4.28 1bigA6 THR 8 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.14 1bigA6 GLY 9 H -0.01 0.03 0.20 -0.55 8.43 8.11 1bigA6 GLY 9 HA2 -0.00 0.18 0.57 -0.51 4.01 4.25 1bigA6 GLY 9 HA3 -0.03 0.10 0.29 -0.51 4.01 3.86 1bigA6 SER 10 H -0.01 0.23 0.14 -0.55 8.46 8.28 1bigA6 SER 10 HA 0.07 -0.00 0.18 -0.75 4.49 3.99 1bigA6 SER 10 HB2 0.06 -0.01 0.24 -0.04 3.95 4.20 1bigA6 SER 10 HB3 -0.07 -0.06 0.19 -0.04 3.93 3.95 1bigA6 LYS 11 H -0.19 0.08 -0.11 -0.55 8.42 7.64 1bigA6 LYS 11 HA -0.70 0.12 0.36 -0.75 4.32 3.34 1bigA6 LYS 11 HB2 -0.24 0.09 0.01 -0.04 1.87 1.69 1bigA6 LYS 11 HB3 -0.31 0.03 0.10 -0.04 1.79 1.56 1bigA6 LYS 11 HG2 -0.11 -0.18 -0.10 -0.04 1.46 1.03 1bigA6 LYS 11 HG3 -0.10 0.05 -0.09 -0.04 1.46 1.28 1bigA6 LYS 11 HD2 -0.07 0.01 -0.03 -0.04 1.69 1.55 1bigA6 LYS 11 HD3 -0.11 0.07 -0.03 -0.04 1.68 1.57 1bigA6 LYS 11 HE2 -0.16 0.03 0.02 -0.04 2.99 2.84 1bigA6 LYS 11 HE3 -0.10 -0.06 0.01 -0.04 2.99 2.80 1bigA6 GLN 12 H -0.06 0.11 -0.35 -0.55 8.47 7.62 1bigA6 GLN 12 HA -0.01 0.10 0.48 -0.75 4.36 4.18 1bigA6 GLN 12 HB2 -0.02 -0.04 0.12 -0.04 2.15 2.16 1bigA6 GLN 12 HB3 -0.01 -0.03 0.16 -0.04 2.02 2.10 1bigA6 GLN 12 HG2 0.00 0.08 -0.05 -0.04 2.40 2.38 1bigA6 GLN 12 HG3 -0.01 0.04 0.09 -0.04 2.39 2.47 1bigA6 GLN 12 HE21 -0.01 0.03 0.00 -0.04 6.97 6.95 1bigA6 GLN 12 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 1bigA6 CYS 13 H 0.05 0.35 -0.18 -0.55 8.50 8.17 1bigA6 CYS 13 HA 0.03 0.01 0.42 -0.75 4.58 4.28 1bigA6 CYS 13 HB2 0.03 -0.14 -0.02 -0.04 2.97 2.80 1bigA6 CYS 13 HB3 0.10 0.10 -0.08 -0.04 2.97 3.05 1bigA6 TRP 14 H 0.28 0.22 -0.55 -0.55 7.97 7.37 1bigA6 TRP 14 HA -0.10 0.12 0.15 -0.75 4.62 4.04 1bigA6 TRP 14 HB2 -0.05 0.20 0.19 -0.04 3.23 3.53 1bigA6 TRP 14 HB3 -0.04 0.10 0.12 -0.04 3.23 3.36 1bigA6 TRP 14 HD1 -0.15 0.08 -0.40 -0.04 7.22 6.71 1bigA6 TRP 14 HE1 -0.20 0.26 0.09 -0.04 10.20 10.32 1bigA6 TRP 14 HE3 -0.02 0.07 0.05 -0.04 7.59 7.65 1bigA6 TRP 14 HZ2 0.07 -0.02 0.03 -0.04 7.44 7.47 1bigA6 TRP 14 HZ3 0.01 -0.01 -0.02 -0.04 7.13 7.07 1bigA6 TRP 14 HH2 0.04 -0.01 -0.00 -0.04 7.19 7.18 1bigA6 PRO 15 HA 0.06 0.07 0.50 -0.51 4.44 4.56 1bigA6 PRO 15 HB2 0.03 0.02 -0.02 -0.04 2.28 2.28 1bigA6 PRO 15 HB3 0.07 0.02 0.11 -0.04 2.02 2.17 1bigA6 PRO 15 HG2 0.04 0.12 0.16 -0.04 2.03 2.31 1bigA6 PRO 15 HG3 0.04 0.00 0.12 -0.04 2.03 2.16 1bigA6 PRO 15 HD2 0.15 0.04 -0.04 -0.04 3.68 3.79 1bigA6 PRO 15 HD3 0.19 0.11 0.18 -0.04 3.65 4.09 1bigA6 VAL 16 H 0.04 0.39 -0.22 -0.55 8.24 7.90 1bigA6 VAL 16 HA -0.02 0.03 0.34 -0.75 4.13 3.73 1bigA6 VAL 16 HB -0.00 -0.00 0.12 -0.04 2.12 2.19 1bigA6 VAL 16 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.70 1bigA6 VAL 16 HG23 -0.00 0.03 0.03 -0.04 0.95 0.97 1bigA6 CYS 17 H -0.02 0.53 -0.43 -0.55 8.50 8.03 1bigA6 CYS 17 HA -0.18 -0.06 0.44 -0.75 4.58 4.02 1bigA6 CYS 17 HB2 -0.10 0.01 0.14 -0.04 2.97 2.98 1bigA6 CYS 17 HB3 -0.10 0.33 0.20 -0.04 2.97 3.35 1bigA6 LYS 18 H -0.02 0.53 -0.29 -0.55 8.42 8.08 1bigA6 LYS 18 HA -0.01 -0.22 0.23 -0.75 4.32 3.56 1bigA6 LYS 18 HB2 0.00 0.08 0.12 -0.04 1.87 2.03 1bigA6 LYS 18 HB3 0.01 0.14 0.14 -0.04 1.79 2.04 1bigA6 LYS 18 HG2 0.01 0.04 -0.14 -0.04 1.46 1.33 1bigA6 LYS 18 HG3 -0.00 -0.05 -0.02 -0.04 1.46 1.34 1bigA6 LYS 18 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1bigA6 LYS 18 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1bigA6 LYS 18 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 1bigA6 LYS 18 HE3 0.05 0.04 -0.01 -0.04 2.99 3.03 1bigA6 GLN 19 H -0.01 0.50 -0.41 -0.55 8.47 8.00 1bigA6 GLN 19 HA 0.00 0.03 0.38 -0.75 4.36 4.02 1bigA6 GLN 19 HB2 -0.00 -0.03 0.04 -0.04 2.15 2.11 1bigA6 GLN 19 HB3 -0.02 0.10 0.15 -0.04 2.02 2.20 1bigA6 GLN 19 HG2 -0.00 -0.02 -0.03 -0.04 2.40 2.31 1bigA6 GLN 19 HG3 -0.01 -0.07 -0.03 -0.04 2.39 2.24 1bigA6 GLN 19 HE21 0.00 -0.01 -0.15 -0.04 6.97 6.76 1bigA6 GLN 19 HE22 -0.01 -0.02 -0.18 -0.04 7.69 7.44 1bigA6 MET 20 H -0.07 0.53 0.04 -0.55 8.47 8.42 1bigA6 MET 20 HA -0.05 -0.01 0.35 -0.75 4.52 4.05 1bigA6 MET 20 HB2 -0.20 0.19 0.17 -0.04 2.15 2.26 1bigA6 MET 20 HB3 -0.55 -0.04 0.05 -0.04 2.03 1.44 1bigA6 MET 20 HG2 -0.12 -0.01 0.04 -0.04 2.63 2.49 1bigA6 MET 20 HG3 -0.27 -0.10 -0.02 -0.04 2.56 2.13 1bigA6 MET 20 HE3 -0.44 -0.02 -0.05 -0.04 2.10 1.55 1bigA6 PHE 21 H -0.01 0.46 -0.09 -0.55 8.34 8.14 1bigA6 PHE 21 HA -0.03 0.13 0.80 -0.75 4.62 4.76 1bigA6 PHE 21 HB2 -0.05 -0.03 0.13 -0.04 3.15 3.16 1bigA6 PHE 21 HB3 -0.04 0.01 -0.09 -0.04 3.06 2.90 1bigA6 PHE 21 HD2 -0.04 0.12 -0.14 -0.04 7.28 7.18 1bigA6 PHE 21 HE2 -0.06 -0.00 -0.09 -0.04 7.38 7.19 1bigA6 PHE 21 HZ -0.07 0.02 -0.04 -0.04 7.32 7.19 1bigA6 GLY 22 H 0.12 0.12 0.11 -0.55 8.43 8.23 1bigA6 GLY 22 HA2 0.02 0.17 0.41 -0.51 4.01 4.10 1bigA6 GLY 22 HA3 0.03 0.13 0.85 -0.51 4.01 4.51 1bigA6 LYS 23 H 0.03 0.06 -0.14 -0.55 8.42 7.81 1bigA6 LYS 23 HA -0.05 0.20 0.76 -0.75 4.32 4.48 1bigA6 LYS 23 HB2 0.05 -0.08 0.15 -0.04 1.87 1.95 1bigA6 LYS 23 HB3 -0.03 0.04 0.09 -0.04 1.79 1.85 1bigA6 LYS 23 HG2 -0.01 0.17 -0.09 -0.04 1.46 1.49 1bigA6 LYS 23 HG3 0.05 -0.10 -0.52 -0.04 1.46 0.84 1bigA6 LYS 23 HD2 0.13 -0.11 -0.05 -0.04 1.69 1.62 1bigA6 LYS 23 HD3 0.01 0.18 0.06 -0.04 1.68 1.90 1bigA6 LYS 23 HE2 -0.07 0.11 -0.05 -0.04 2.99 2.94 1bigA6 LYS 23 HE3 -0.14 0.00 -0.11 -0.04 2.99 2.70 1bigA6 PRO 24 HA -0.09 0.12 0.10 -0.51 4.44 4.06 1bigA6 PRO 24 HB2 -0.05 -0.01 0.04 -0.04 2.28 2.21 1bigA6 PRO 24 HB3 -0.04 0.03 0.05 -0.04 2.02 2.02 1bigA6 PRO 24 HG2 -0.21 -0.01 -0.06 -0.04 2.03 1.70 1bigA6 PRO 24 HG3 -0.07 0.05 0.01 -0.04 2.03 1.97 1bigA6 PRO 24 HD2 -0.11 0.10 0.10 -0.04 3.68 3.73 1bigA6 PRO 24 HD3 -0.06 0.22 -0.06 -0.04 3.65 3.71 1bigA6 ASN 25 H -0.44 0.01 -0.79 -0.55 8.53 6.77 1bigA6 ASN 25 HA -3.05 0.13 0.74 -0.75 4.76 1.82 1bigA6 ASN 25 HB2 -0.39 -0.03 -0.07 -0.04 2.88 2.35 1bigA6 ASN 25 HB3 -0.75 -0.08 0.11 -0.04 2.79 2.03 1bigA6 ASN 25 HD21 -0.56 0.01 -0.10 -0.04 7.03 6.34 1bigA6 ASN 25 HD22 -2.92 0.03 -0.03 -0.04 7.74 4.78 1bigA6 GLY 26 H -1.37 0.11 0.13 -0.55 8.43 6.75 1bigA6 GLY 26 HA2 -1.10 -0.12 0.02 -0.51 4.01 2.30 1bigA6 GLY 26 HA3 -0.38 0.51 0.86 -0.51 4.01 4.48 1bigA6 LYS 27 H -0.09 0.35 0.01 -0.55 8.42 8.14 1bigA6 LYS 27 HA 0.11 0.03 0.78 -0.75 4.32 4.48 1bigA6 LYS 27 HB2 0.19 0.00 -0.06 -0.04 1.87 1.96 1bigA6 LYS 27 HB3 0.13 0.07 0.10 -0.04 1.79 2.05 1bigA6 LYS 27 HG2 0.23 -0.04 0.07 -0.04 1.46 1.67 1bigA6 LYS 27 HG3 0.29 0.01 -0.51 -0.04 1.46 1.22 1bigA6 LYS 27 HD2 0.37 0.00 -0.06 -0.04 1.69 1.96 1bigA6 LYS 27 HD3 0.36 0.02 -0.08 -0.04 1.68 1.93 1bigA6 LYS 27 HE2 0.13 0.05 0.02 -0.04 2.99 3.15 1bigA6 LYS 27 HE3 0.14 -0.03 0.03 -0.04 2.99 3.09 1bigA6 CYS 28 H 0.07 0.14 0.16 -0.55 8.50 8.31 1bigA6 CYS 28 HA 0.04 0.29 0.80 -0.75 4.58 4.96 1bigA6 CYS 28 HB2 0.03 0.02 -0.66 -0.04 2.97 2.32 1bigA6 CYS 28 HB3 0.02 -0.05 -0.19 -0.04 2.97 2.72 1bigA6 MET 29 H 0.03 0.36 -0.08 -0.55 8.47 8.24 1bigA6 MET 29 HA 0.03 0.13 0.76 -0.75 4.52 4.68 1bigA6 MET 29 HB2 0.03 0.06 0.17 -0.04 2.15 2.37 1bigA6 MET 29 HB3 0.02 0.00 0.08 -0.04 2.03 2.09 1bigA6 MET 29 HG2 0.05 0.03 -0.17 -0.04 2.63 2.51 1bigA6 MET 29 HG3 0.06 -0.04 -0.55 -0.04 2.56 1.99 1bigA6 MET 29 HE3 0.11 -0.01 -0.13 -0.04 2.10 2.03 1bigA6 ASN 30 H 0.02 0.16 -0.15 -0.55 8.53 8.02 1bigA6 ASN 30 HA 0.01 0.06 0.27 -0.75 4.76 4.33 1bigA6 ASN 30 HB2 0.01 -0.01 0.05 -0.04 2.88 2.89 1bigA6 ASN 30 HB3 0.01 0.07 -0.06 -0.04 2.79 2.77 1bigA6 ASN 30 HD21 0.00 0.01 0.09 -0.04 7.03 7.09 1bigA6 ASN 30 HD22 0.00 -0.00 0.05 -0.04 7.74 7.75 1bigA6 GLY 31 H 0.01 -0.09 -0.46 -0.55 8.43 7.35 1bigA6 GLY 31 HA2 0.00 0.13 0.37 -0.51 4.01 4.01 1bigA6 GLY 31 HA3 0.00 0.21 0.78 -0.51 4.01 4.50 1bigA6 LYS 32 H 0.01 0.60 -0.10 -0.55 8.42 8.38 1bigA6 LYS 32 HA 0.01 0.16 0.73 -0.75 4.32 4.47 1bigA6 LYS 32 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 1bigA6 LYS 32 HB3 0.03 0.09 0.18 -0.04 1.79 2.05 1bigA6 LYS 32 HG2 0.01 0.00 -0.25 -0.04 1.46 1.18 1bigA6 LYS 32 HG3 0.01 0.05 -0.10 -0.04 1.46 1.38 1bigA6 LYS 32 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 1bigA6 LYS 32 HD3 0.02 -0.00 0.03 -0.04 1.68 1.69 1bigA6 LYS 32 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.91 1bigA6 LYS 32 HE3 0.00 0.02 -0.03 -0.04 2.99 2.93 1bigA6 CYS 33 H 0.00 0.16 0.14 -0.55 8.50 8.26 1bigA6 CYS 33 HA 0.02 0.04 0.55 -0.75 4.58 4.43 1bigA6 CYS 33 HB2 -0.01 0.10 0.05 -0.04 2.97 3.06 1bigA6 CYS 33 HB3 -0.04 -0.17 0.05 -0.04 2.97 2.77 1bigA6 ARG 34 H 0.02 0.62 0.40 -0.55 8.46 8.94 1bigA6 ARG 34 HA 0.10 0.03 0.78 -0.75 4.34 4.49 1bigA6 ARG 34 HB2 0.11 0.07 -0.24 -0.04 1.90 1.80 1bigA6 ARG 34 HB3 0.08 -0.20 -0.00 -0.04 1.80 1.64 1bigA6 ARG 34 HG2 0.20 -0.03 -0.07 -0.04 1.67 1.73 1bigA6 ARG 34 HG3 0.19 0.09 -0.17 -0.04 1.67 1.74 1bigA6 ARG 34 HD2 0.18 -0.09 0.22 -0.04 3.22 3.49 1bigA6 ARG 34 HD3 0.20 -0.01 0.05 -0.04 3.22 3.42 1bigA6 CYS 35 H 0.10 0.24 0.20 -0.55 8.50 8.49 1bigA6 CYS 35 HA -0.12 0.32 1.03 -0.75 4.58 5.05 1bigA6 CYS 35 HB2 0.15 -0.01 0.02 -0.04 2.97 3.08 1bigA6 CYS 35 HB3 0.09 0.14 0.12 -0.04 2.97 3.28 1bigA6 TYR 36 H -0.04 0.31 -0.01 -0.55 8.29 8.01 1bigA6 TYR 36 HA -0.02 0.18 0.73 -0.75 4.56 4.69 1bigA6 TYR 36 HB2 -0.17 0.01 -0.12 -0.04 3.06 2.74 1bigA6 TYR 36 HB3 -0.08 -0.05 0.06 -0.04 2.98 2.87 1bigA6 TYR 36 HD2 -0.07 0.13 -0.25 -0.04 7.15 6.92 1bigA6 TYR 36 HE2 0.12 0.02 -0.12 -0.04 6.85 6.83 1bigA6 SER 37 H 0.05 0.10 0.02 -0.55 8.46 8.07 1bigA6 SER 37 HA -0.01 0.06 0.14 -0.75 4.49 3.92 1bigA6 SER 37 HB2 -0.02 0.06 0.03 -0.04 3.95 3.99 1bigA6 SER 37 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.90