============================================================================= 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 7.425 1.107 -1.403 -99.200 -91.000 TRP 13 1.040 0.646 7.250 9.943 -99.200 -91.000 TRP6 13 1.020 -0.171 6.754 12.080 -99.200 -91.000 PHE 20 1.000 -2.004 1.708 -2.160 -99.200 -91.000 TYR 35 0.840 4.327 1.926 8.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bigA1 PHE 2 H 0.26 0.08 0.12 -0.55 8.34 8.25 1bigA1 PHE 2 HA -0.06 0.00 0.31 -0.75 4.62 4.11 1bigA1 PHE 2 HB2 -0.01 -0.03 0.01 -0.04 3.15 3.07 1bigA1 PHE 2 HB3 0.00 0.06 0.06 -0.04 3.06 3.14 1bigA1 PHE 2 HD2 -0.03 0.02 0.04 -0.04 7.28 7.27 1bigA1 PHE 2 HE2 -0.01 -0.01 0.00 -0.04 7.38 7.32 1bigA1 PHE 2 HZ 0.00 -0.02 0.00 -0.04 7.32 7.26 1bigA1 THR 3 H 0.15 0.34 0.19 -0.55 8.28 8.42 1bigA1 THR 3 HA 0.23 0.20 0.78 -0.75 4.39 4.85 1bigA1 THR 3 HB 0.12 -0.09 0.12 -0.04 4.32 4.42 1bigA1 THR 3 HG23 0.15 0.04 -0.31 -0.04 1.22 1.05 1bigA1 ASP 4 H 0.10 0.17 0.11 -0.55 8.40 8.23 1bigA1 ASP 4 HA 0.07 0.21 0.78 -0.75 4.63 4.93 1bigA1 ASP 4 HB2 0.06 0.03 -0.08 -0.04 2.71 2.68 1bigA1 ASP 4 HB3 0.05 0.01 0.08 -0.04 2.70 2.79 1bigA1 VAL 5 H 0.06 0.02 -0.03 -0.55 8.24 7.74 1bigA1 VAL 5 HA 0.03 0.19 0.87 -0.75 4.13 4.47 1bigA1 VAL 5 HB 0.04 -0.05 -0.03 -0.04 2.12 2.04 1bigA1 VAL 5 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.85 1bigA1 VAL 5 HG23 0.02 0.04 0.05 -0.04 0.95 1.02 1bigA1 LYS 6 H 0.02 0.09 0.15 -0.55 8.42 8.13 1bigA1 LYS 6 HA 0.02 0.32 0.60 -0.75 4.32 4.51 1bigA1 LYS 6 HB2 0.01 -0.04 0.14 -0.04 1.87 1.94 1bigA1 LYS 6 HB3 0.01 0.03 0.03 -0.04 1.79 1.82 1bigA1 LYS 6 HG2 0.02 0.06 0.03 -0.04 1.46 1.53 1bigA1 LYS 6 HG3 0.02 -0.04 0.09 -0.04 1.46 1.48 1bigA1 LYS 6 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1bigA1 LYS 6 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1bigA1 LYS 6 HE2 0.01 -0.00 0.05 -0.04 2.99 3.01 1bigA1 LYS 6 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1bigA1 CYS 7 H 0.02 0.52 0.27 -0.55 8.50 8.76 1bigA1 CYS 7 HA 0.01 0.18 0.71 -0.75 4.58 4.74 1bigA1 CYS 7 HB2 0.01 -0.09 -0.13 -0.04 2.97 2.72 1bigA1 CYS 7 HB3 0.02 0.07 -0.26 -0.04 2.97 2.77 1bigA1 THR 8 H 0.00 0.18 0.00 -0.55 8.28 7.91 1bigA1 THR 8 HA -0.00 0.21 0.78 -0.75 4.39 4.62 1bigA1 THR 8 HB -0.01 0.03 0.15 -0.04 4.32 4.45 1bigA1 THR 8 HG23 0.00 0.03 -0.25 -0.04 1.22 0.96 1bigA1 GLY 9 H -0.00 0.08 -0.20 -0.55 8.43 7.76 1bigA1 GLY 9 HA2 -0.01 0.06 0.32 -0.51 4.01 3.87 1bigA1 GLY 9 HA3 -0.03 0.27 0.80 -0.51 4.01 4.53 1bigA1 SER 10 H -0.02 0.22 0.18 -0.55 8.46 8.29 1bigA1 SER 10 HA 0.04 -0.00 0.27 -0.75 4.49 4.04 1bigA1 SER 10 HB2 0.04 0.30 0.17 -0.04 3.95 4.41 1bigA1 SER 10 HB3 0.04 -0.04 0.29 -0.04 3.93 4.18 1bigA1 LYS 11 H -0.20 0.08 -0.19 -0.55 8.42 7.56 1bigA1 LYS 11 HA -0.55 0.11 0.36 -0.75 4.32 3.49 1bigA1 LYS 11 HB2 -0.18 0.08 -0.01 -0.04 1.87 1.72 1bigA1 LYS 11 HB3 -0.26 0.02 0.09 -0.04 1.79 1.60 1bigA1 LYS 11 HG2 -0.10 -0.15 -0.13 -0.04 1.46 1.03 1bigA1 LYS 11 HG3 -0.08 0.03 -0.10 -0.04 1.46 1.28 1bigA1 LYS 11 HD2 -0.08 0.04 -0.02 -0.04 1.69 1.58 1bigA1 LYS 11 HD3 -0.10 -0.01 0.02 -0.04 1.68 1.55 1bigA1 LYS 11 HE2 -0.05 0.06 0.10 -0.04 2.99 3.05 1bigA1 LYS 11 HE3 -0.04 0.01 0.01 -0.04 2.99 2.92 1bigA1 GLN 12 H -0.06 0.16 -0.34 -0.55 8.47 7.68 1bigA1 GLN 12 HA 0.01 0.10 0.42 -0.75 4.36 4.13 1bigA1 GLN 12 HB2 -0.01 0.04 0.01 -0.04 2.15 2.14 1bigA1 GLN 12 HB3 0.00 -0.08 0.01 -0.04 2.02 1.90 1bigA1 GLN 12 HG2 0.02 0.03 -0.10 -0.04 2.40 2.31 1bigA1 GLN 12 HG3 0.01 0.04 0.07 -0.04 2.39 2.46 1bigA1 GLN 12 HE21 0.01 0.22 0.11 -0.04 6.97 7.27 1bigA1 GLN 12 HE22 0.01 0.02 -0.18 -0.04 7.69 7.50 1bigA1 CYS 13 H 0.03 0.27 -0.39 -0.55 8.50 7.87 1bigA1 CYS 13 HA 0.05 -0.02 0.36 -0.75 4.58 4.22 1bigA1 CYS 13 HB2 0.03 -0.15 -0.19 -0.04 2.97 2.61 1bigA1 CYS 13 HB3 0.10 0.12 -0.15 -0.04 2.97 2.99 1bigA1 TRP 14 H 0.30 0.34 -0.36 -0.55 7.97 7.69 1bigA1 TRP 14 HA -0.09 0.10 0.12 -0.75 4.62 4.00 1bigA1 TRP 14 HB2 -0.03 0.15 0.19 -0.04 3.23 3.51 1bigA1 TRP 14 HB3 -0.03 0.07 0.12 -0.04 3.23 3.35 1bigA1 TRP 14 HD1 -0.14 0.01 -0.32 -0.04 7.22 6.73 1bigA1 TRP 14 HE1 -0.08 0.20 0.14 -0.04 10.20 10.42 1bigA1 TRP 14 HE3 -0.01 0.05 0.04 -0.04 7.59 7.64 1bigA1 TRP 14 HZ2 0.08 -0.03 0.03 -0.04 7.44 7.48 1bigA1 TRP 14 HZ3 0.01 -0.01 -0.01 -0.04 7.13 7.07 1bigA1 TRP 14 HH2 0.03 -0.01 -0.00 -0.04 7.19 7.16 1bigA1 PRO 15 HA 0.08 0.07 0.44 -0.51 4.44 4.51 1bigA1 PRO 15 HB2 0.05 0.02 -0.03 -0.04 2.28 2.28 1bigA1 PRO 15 HB3 0.08 0.02 0.09 -0.04 2.02 2.17 1bigA1 PRO 15 HG2 0.06 0.11 0.11 -0.04 2.03 2.27 1bigA1 PRO 15 HG3 0.06 0.01 0.09 -0.04 2.03 2.15 1bigA1 PRO 15 HD2 0.16 0.05 -0.15 -0.04 3.68 3.71 1bigA1 PRO 15 HD3 0.20 0.12 0.17 -0.04 3.65 4.10 1bigA1 VAL 16 H 0.07 0.38 -0.29 -0.55 8.24 7.85 1bigA1 VAL 16 HA 0.04 0.03 0.34 -0.75 4.13 3.78 1bigA1 VAL 16 HB 0.05 0.04 0.13 -0.04 2.12 2.31 1bigA1 VAL 16 HG13 0.05 -0.02 -0.17 -0.04 0.97 0.79 1bigA1 VAL 16 HG23 0.03 0.00 0.02 -0.04 0.95 0.97 1bigA1 CYS 17 H 0.05 0.59 -0.36 -0.55 8.50 8.23 1bigA1 CYS 17 HA 0.15 -0.05 0.45 -0.75 4.58 4.38 1bigA1 CYS 17 HB2 -0.05 -0.02 0.07 -0.04 2.97 2.93 1bigA1 CYS 17 HB3 -0.07 0.34 0.18 -0.04 2.97 3.37 1bigA1 LYS 18 H 0.02 0.60 -0.24 -0.55 8.42 8.24 1bigA1 LYS 18 HA 0.00 -0.19 0.18 -0.75 4.32 3.55 1bigA1 LYS 18 HB2 0.01 0.08 0.09 -0.04 1.87 2.00 1bigA1 LYS 18 HB3 0.03 0.15 0.12 -0.04 1.79 2.04 1bigA1 LYS 18 HG2 0.01 0.04 -0.16 -0.04 1.46 1.31 1bigA1 LYS 18 HG3 -0.01 -0.05 -0.03 -0.04 1.46 1.33 1bigA1 LYS 18 HD2 0.03 0.01 -0.04 -0.04 1.69 1.64 1bigA1 LYS 18 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1bigA1 LYS 18 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 1bigA1 LYS 18 HE3 0.05 0.05 -0.04 -0.04 2.99 3.01 1bigA1 GLN 19 H 0.03 0.47 -0.49 -0.55 8.47 7.93 1bigA1 GLN 19 HA 0.00 0.02 0.38 -0.75 4.36 4.00 1bigA1 GLN 19 HB2 0.01 -0.03 0.04 -0.04 2.15 2.12 1bigA1 GLN 19 HB3 0.02 0.10 0.14 -0.04 2.02 2.24 1bigA1 GLN 19 HG2 0.00 -0.08 -0.04 -0.04 2.40 2.24 1bigA1 GLN 19 HG3 -0.02 0.02 -0.27 -0.04 2.39 2.09 1bigA1 GLN 19 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 1bigA1 GLN 19 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 1bigA1 MET 20 H 0.03 0.49 0.03 -0.55 8.47 8.48 1bigA1 MET 20 HA -0.15 0.00 0.42 -0.75 4.52 4.04 1bigA1 MET 20 HB2 0.20 -0.03 0.22 -0.04 2.15 2.50 1bigA1 MET 20 HB3 -0.23 -0.03 0.02 -0.04 2.03 1.74 1bigA1 MET 20 HG2 -0.04 -0.04 0.04 -0.04 2.63 2.55 1bigA1 MET 20 HG3 0.02 0.13 0.11 -0.04 2.56 2.78 1bigA1 MET 20 HE3 0.08 -0.05 0.04 -0.04 2.10 2.13 1bigA1 PHE 21 H 0.21 0.39 0.07 -0.55 8.34 8.46 1bigA1 PHE 21 HA -0.01 0.15 0.82 -0.75 4.62 4.82 1bigA1 PHE 21 HB2 -0.03 -0.09 0.13 -0.04 3.15 3.11 1bigA1 PHE 21 HB3 -0.02 -0.01 -0.03 -0.04 3.06 2.96 1bigA1 PHE 21 HD2 -0.01 -0.02 -0.00 -0.04 7.28 7.21 1bigA1 PHE 21 HE2 0.02 -0.04 -0.01 -0.04 7.38 7.30 1bigA1 PHE 21 HZ 0.04 0.03 0.05 -0.04 7.32 7.39 1bigA1 GLY 22 H 0.14 0.12 0.06 -0.55 8.43 8.20 1bigA1 GLY 22 HA2 0.02 0.20 0.36 -0.51 4.01 4.08 1bigA1 GLY 22 HA3 0.03 0.16 0.85 -0.51 4.01 4.54 1bigA1 LYS 23 H 0.02 0.03 -0.17 -0.55 8.42 7.74 1bigA1 LYS 23 HA -0.08 0.21 0.82 -0.75 4.32 4.51 1bigA1 LYS 23 HB2 -0.10 -0.07 0.18 -0.04 1.87 1.84 1bigA1 LYS 23 HB3 -0.12 -0.04 0.10 -0.04 1.79 1.69 1bigA1 LYS 23 HG2 -0.07 0.15 0.04 -0.04 1.46 1.54 1bigA1 LYS 23 HG3 -0.04 0.03 -0.05 -0.04 1.46 1.36 1bigA1 LYS 23 HD2 0.05 -0.06 -0.76 -0.04 1.69 0.87 1bigA1 LYS 23 HD3 0.04 -0.06 -0.14 -0.04 1.68 1.48 1bigA1 LYS 23 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1bigA1 LYS 23 HE3 0.02 0.01 -0.13 -0.04 2.99 2.85 1bigA1 PRO 24 HA -0.11 0.11 0.10 -0.51 4.44 4.03 1bigA1 PRO 24 HB2 -0.11 -0.01 0.04 -0.04 2.28 2.16 1bigA1 PRO 24 HB3 -0.06 0.03 0.05 -0.04 2.02 1.99 1bigA1 PRO 24 HG2 -0.26 -0.00 -0.06 -0.04 2.03 1.67 1bigA1 PRO 24 HG3 -0.10 0.05 0.02 -0.04 2.03 1.95 1bigA1 PRO 24 HD2 -0.13 0.07 0.12 -0.04 3.68 3.70 1bigA1 PRO 24 HD3 -0.08 0.26 -0.02 -0.04 3.65 3.77 1bigA1 ASN 25 H -0.46 -0.01 -0.77 -0.55 8.53 6.74 1bigA1 ASN 25 HA -3.02 0.13 0.75 -0.75 4.76 1.86 1bigA1 ASN 25 HB2 -0.34 -0.02 -0.06 -0.04 2.88 2.41 1bigA1 ASN 25 HB3 -0.54 -0.08 0.12 -0.04 2.79 2.25 1bigA1 ASN 25 HD21 -0.68 0.01 -0.10 -0.04 7.03 6.21 1bigA1 ASN 25 HD22 -2.89 0.03 -0.04 -0.04 7.74 4.80 1bigA1 GLY 26 H -0.74 0.11 0.14 -0.55 8.43 7.39 1bigA1 GLY 26 HA2 -1.82 -0.07 0.15 -0.51 4.01 1.76 1bigA1 GLY 26 HA3 -0.50 0.45 0.91 -0.51 4.01 4.35 1bigA1 LYS 27 H -0.32 0.50 0.21 -0.55 8.42 8.26 1bigA1 LYS 27 HA 0.05 -0.00 0.81 -0.75 4.32 4.42 1bigA1 LYS 27 HB2 0.08 0.01 0.09 -0.04 1.87 2.01 1bigA1 LYS 27 HB3 0.22 0.05 -0.10 -0.04 1.79 1.92 1bigA1 LYS 27 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.31 1bigA1 LYS 27 HG3 0.00 0.03 -0.20 -0.04 1.46 1.25 1bigA1 LYS 27 HD2 0.31 -0.01 -0.09 -0.04 1.69 1.87 1bigA1 LYS 27 HD3 0.22 0.03 -0.09 -0.04 1.68 1.81 1bigA1 LYS 27 HE2 0.05 0.02 -0.10 -0.04 2.99 2.92 1bigA1 LYS 27 HE3 0.08 -0.01 -0.03 -0.04 2.99 2.99 1bigA1 CYS 28 H 0.02 0.06 0.12 -0.55 8.50 8.14 1bigA1 CYS 28 HA -0.00 0.30 0.81 -0.75 4.58 4.93 1bigA1 CYS 28 HB2 0.01 0.07 -0.38 -0.04 2.97 2.63 1bigA1 CYS 28 HB3 0.01 -0.09 -0.04 -0.04 2.97 2.80 1bigA1 MET 29 H 0.02 0.67 0.10 -0.55 8.47 8.71 1bigA1 MET 29 HA 0.03 0.09 0.84 -0.75 4.52 4.72 1bigA1 MET 29 HB2 0.08 0.02 -0.01 -0.04 2.15 2.19 1bigA1 MET 29 HB3 0.05 0.03 -0.10 -0.04 2.03 1.96 1bigA1 MET 29 HG2 0.02 0.03 -0.08 -0.04 2.63 2.55 1bigA1 MET 29 HG3 0.08 -0.06 0.19 -0.04 2.56 2.73 1bigA1 MET 29 HE3 0.21 -0.00 -0.02 -0.04 2.10 2.25 1bigA1 ASN 30 H 0.03 0.18 0.05 -0.55 8.53 8.24 1bigA1 ASN 30 HA 0.02 0.03 0.30 -0.75 4.76 4.35 1bigA1 ASN 30 HB2 0.03 -0.01 0.06 -0.04 2.88 2.92 1bigA1 ASN 30 HB3 0.03 0.08 -0.06 -0.04 2.79 2.81 1bigA1 ASN 30 HD21 0.02 0.02 0.09 -0.04 7.03 7.12 1bigA1 ASN 30 HD22 0.02 0.01 0.06 -0.04 7.74 7.78 1bigA1 GLY 31 H 0.02 -0.08 -0.48 -0.55 8.43 7.34 1bigA1 GLY 31 HA2 0.02 0.01 0.37 -0.51 4.01 3.89 1bigA1 GLY 31 HA3 0.03 0.23 0.80 -0.51 4.01 4.55 1bigA1 LYS 32 H 0.05 0.63 0.04 -0.55 8.42 8.58 1bigA1 LYS 32 HA 0.04 0.43 1.03 -0.75 4.32 5.06 1bigA1 LYS 32 HB2 0.10 -0.01 0.08 -0.04 1.87 2.00 1bigA1 LYS 32 HB3 0.08 0.04 0.04 -0.04 1.79 1.91 1bigA1 LYS 32 HG2 0.05 -0.05 -0.22 -0.04 1.46 1.20 1bigA1 LYS 32 HG3 0.07 0.05 -0.02 -0.04 1.46 1.52 1bigA1 LYS 32 HD2 0.06 -0.19 -0.29 -0.04 1.69 1.23 1bigA1 LYS 32 HD3 0.04 0.22 -0.49 -0.04 1.68 1.40 1bigA1 LYS 32 HE2 0.03 -0.02 -0.18 -0.04 2.99 2.78 1bigA1 LYS 32 HE3 0.04 0.00 -0.10 -0.04 2.99 2.90 1bigA1 CYS 33 H 0.04 0.22 0.11 -0.55 8.50 8.32 1bigA1 CYS 33 HA -0.02 0.05 0.56 -0.75 4.58 4.42 1bigA1 CYS 33 HB2 0.02 -0.05 -0.00 -0.04 2.97 2.90 1bigA1 CYS 33 HB3 0.03 -0.04 0.03 -0.04 2.97 2.94 1bigA1 ARG 34 H -0.11 0.52 0.39 -0.55 8.46 8.71 1bigA1 ARG 34 HA -0.41 0.09 0.79 -0.75 4.34 4.05 1bigA1 ARG 34 HB2 -0.28 0.02 -0.10 -0.04 1.90 1.50 1bigA1 ARG 34 HB3 -0.17 -0.06 0.10 -0.04 1.80 1.64 1bigA1 ARG 34 HG2 -0.16 -0.06 -0.06 -0.04 1.67 1.35 1bigA1 ARG 34 HG3 -0.21 0.15 -0.18 -0.04 1.67 1.39 1bigA1 ARG 34 HD2 -0.90 -0.06 0.19 -0.04 3.22 2.40 1bigA1 ARG 34 HD3 -1.43 -0.03 0.05 -0.04 3.22 1.78 1bigA1 CYS 35 H -0.36 0.18 0.18 -0.55 8.50 7.95 1bigA1 CYS 35 HA -0.35 0.32 0.96 -0.75 4.58 4.74 1bigA1 CYS 35 HB2 -0.32 -0.00 0.06 -0.04 2.97 2.67 1bigA1 CYS 35 HB3 -0.21 0.08 0.14 -0.04 2.97 2.94 1bigA1 TYR 36 H -0.19 0.25 0.03 -0.55 8.29 7.83 1bigA1 TYR 36 HA -0.12 0.16 0.73 -0.75 4.56 4.58 1bigA1 TYR 36 HB2 -0.19 -0.02 -0.10 -0.04 3.06 2.71 1bigA1 TYR 36 HB3 -0.11 0.02 0.07 -0.04 2.98 2.91 1bigA1 TYR 36 HD2 -0.13 0.14 -0.16 -0.04 7.15 6.96 1bigA1 TYR 36 HE2 0.06 0.03 -0.10 -0.04 6.85 6.79 1bigA1 SER 37 H 0.02 0.12 0.02 -0.55 8.46 8.08 1bigA1 SER 37 HA -0.02 0.27 0.64 -0.75 4.49 4.62 1bigA1 SER 37 HB2 -0.02 0.05 0.04 -0.04 3.95 3.97 1bigA1 SER 37 HB3 -0.02 0.04 -0.10 -0.04 3.93 3.82