============================================================================= 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 8.185 1.000 -2.154 -99.200 -91.000 TRP 13 1.040 0.507 7.617 9.903 -99.200 -91.000 TRP6 13 1.020 -0.109 6.645 11.938 -99.200 -91.000 PHE 20 1.000 -2.965 1.090 -1.522 -99.200 -91.000 TYR 35 0.840 4.688 1.578 7.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bigA23 PHE 2 H 0.38 0.07 0.13 -0.55 8.34 8.37 1bigA23 PHE 2 HA -0.04 -0.02 0.28 -0.75 4.62 4.09 1bigA23 PHE 2 HB2 -0.02 -0.03 0.02 -0.04 3.15 3.08 1bigA23 PHE 2 HB3 -0.01 0.05 0.03 -0.04 3.06 3.09 1bigA23 PHE 2 HD2 -0.04 0.01 0.04 -0.04 7.28 7.25 1bigA23 PHE 2 HE2 -0.05 -0.01 0.01 -0.04 7.38 7.29 1bigA23 PHE 2 HZ -0.04 -0.01 0.00 -0.04 7.32 7.22 1bigA23 THR 3 H 0.10 0.31 0.18 -0.55 8.28 8.32 1bigA23 THR 3 HA 0.12 0.21 0.80 -0.75 4.39 4.76 1bigA23 THR 3 HB 0.09 -0.10 0.12 -0.04 4.32 4.39 1bigA23 THR 3 HG23 0.09 0.03 -0.32 -0.04 1.22 0.98 1bigA23 ASP 4 H 0.07 0.17 0.10 -0.55 8.40 8.19 1bigA23 ASP 4 HA 0.06 0.22 0.77 -0.75 4.63 4.92 1bigA23 ASP 4 HB2 0.05 0.01 -0.08 -0.04 2.71 2.65 1bigA23 ASP 4 HB3 0.04 0.01 0.11 -0.04 2.70 2.81 1bigA23 VAL 5 H 0.05 0.04 -0.08 -0.55 8.24 7.70 1bigA23 VAL 5 HA 0.03 0.17 0.88 -0.75 4.13 4.47 1bigA23 VAL 5 HB 0.05 -0.04 0.00 -0.04 2.12 2.08 1bigA23 VAL 5 HG13 0.06 -0.01 -0.03 -0.04 0.97 0.94 1bigA23 VAL 5 HG23 0.04 0.05 0.01 -0.04 0.95 1.00 1bigA23 LYS 6 H 0.03 0.10 0.15 -0.55 8.42 8.15 1bigA23 LYS 6 HA 0.03 0.36 0.59 -0.75 4.32 4.55 1bigA23 LYS 6 HB2 0.02 -0.06 0.12 -0.04 1.87 1.91 1bigA23 LYS 6 HB3 0.02 0.05 0.06 -0.04 1.79 1.87 1bigA23 LYS 6 HG2 0.02 0.07 0.01 -0.04 1.46 1.52 1bigA23 LYS 6 HG3 0.02 -0.04 0.06 -0.04 1.46 1.47 1bigA23 LYS 6 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 1bigA23 LYS 6 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 1bigA23 LYS 6 HE2 0.02 0.00 0.01 -0.04 2.99 2.97 1bigA23 LYS 6 HE3 0.02 0.03 0.02 -0.04 2.99 3.01 1bigA23 CYS 7 H 0.03 0.60 0.30 -0.55 8.50 8.88 1bigA23 CYS 7 HA 0.03 0.11 0.71 -0.75 4.58 4.68 1bigA23 CYS 7 HB2 0.04 -0.10 -0.08 -0.04 2.97 2.79 1bigA23 CYS 7 HB3 0.04 0.05 -0.19 -0.04 2.97 2.83 1bigA23 THR 8 H 0.02 -0.04 0.16 -0.55 8.28 7.87 1bigA23 THR 8 HA 0.01 0.23 0.83 -0.75 4.39 4.71 1bigA23 THR 8 HB 0.01 -0.05 0.05 -0.04 4.32 4.28 1bigA23 THR 8 HG23 0.00 0.01 -0.03 -0.04 1.22 1.16 1bigA23 GLY 9 H 0.02 -0.02 0.19 -0.55 8.43 8.07 1bigA23 GLY 9 HA2 0.01 0.25 0.80 -0.51 4.01 4.56 1bigA23 GLY 9 HA3 -0.01 0.04 0.30 -0.51 4.01 3.83 1bigA23 SER 10 H 0.01 0.21 0.19 -0.55 8.46 8.32 1bigA23 SER 10 HA 0.12 0.02 0.49 -0.75 4.49 4.38 1bigA23 SER 10 HB2 0.23 0.25 0.19 -0.04 3.95 4.58 1bigA23 SER 10 HB3 0.08 -0.01 0.23 -0.04 3.93 4.19 1bigA23 LYS 11 H -0.13 0.09 0.10 -0.55 8.42 7.93 1bigA23 LYS 11 HA -0.87 0.12 0.40 -0.75 4.32 3.21 1bigA23 LYS 11 HB2 -0.16 -0.05 0.04 -0.04 1.87 1.66 1bigA23 LYS 11 HB3 -0.29 0.09 0.05 -0.04 1.79 1.59 1bigA23 LYS 11 HG2 -0.62 0.07 0.11 -0.04 1.46 0.98 1bigA23 LYS 11 HG3 -0.27 -0.10 0.15 -0.04 1.46 1.21 1bigA23 LYS 11 HD2 -0.24 0.05 0.03 -0.04 1.69 1.49 1bigA23 LYS 11 HD3 -0.22 0.04 0.05 -0.04 1.68 1.50 1bigA23 LYS 11 HE2 -0.11 -0.05 0.05 -0.04 2.99 2.83 1bigA23 LYS 11 HE3 -0.12 -0.01 0.01 -0.04 2.99 2.83 1bigA23 GLN 12 H 0.00 0.02 -0.70 -0.55 8.47 7.24 1bigA23 GLN 12 HA 0.03 0.10 0.46 -0.75 4.36 4.20 1bigA23 GLN 12 HB2 0.02 -0.11 0.03 -0.04 2.15 2.05 1bigA23 GLN 12 HB3 0.05 0.08 -0.04 -0.04 2.02 2.08 1bigA23 GLN 12 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 1bigA23 GLN 12 HG3 0.02 -0.00 0.02 -0.04 2.39 2.39 1bigA23 GLN 12 HE21 0.03 0.05 -0.02 -0.04 6.97 6.99 1bigA23 GLN 12 HE22 0.04 0.00 -0.03 -0.04 7.69 7.66 1bigA23 CYS 13 H 0.16 0.44 -0.10 -0.55 8.50 8.46 1bigA23 CYS 13 HA 0.12 -0.00 0.37 -0.75 4.58 4.32 1bigA23 CYS 13 HB2 0.11 -0.05 -0.03 -0.04 2.97 2.96 1bigA23 CYS 13 HB3 0.22 0.28 -0.20 -0.04 2.97 3.23 1bigA23 TRP 14 H 0.45 0.22 -0.65 -0.55 7.97 7.44 1bigA23 TRP 14 HA 0.01 0.03 0.21 -0.75 4.62 4.13 1bigA23 TRP 14 HB2 -0.01 0.28 0.23 -0.04 3.23 3.69 1bigA23 TRP 14 HB3 -0.00 0.06 0.11 -0.04 3.23 3.35 1bigA23 TRP 14 HD1 -0.02 0.22 -0.07 -0.04 7.22 7.30 1bigA23 TRP 14 HE1 -0.10 0.11 -0.00 -0.04 10.20 10.16 1bigA23 TRP 14 HE3 -0.02 0.06 0.06 -0.04 7.59 7.65 1bigA23 TRP 14 HZ2 -0.12 -0.01 -0.00 -0.04 7.44 7.26 1bigA23 TRP 14 HZ3 -0.03 -0.00 -0.03 -0.04 7.13 7.03 1bigA23 TRP 14 HH2 -0.06 0.00 -0.01 -0.04 7.19 7.08 1bigA23 PRO 15 HA 0.11 0.08 0.43 -0.51 4.44 4.55 1bigA23 PRO 15 HB2 0.07 0.03 -0.02 -0.04 2.28 2.32 1bigA23 PRO 15 HB3 0.09 0.03 0.10 -0.04 2.02 2.20 1bigA23 PRO 15 HG2 0.09 0.11 0.16 -0.04 2.03 2.35 1bigA23 PRO 15 HG3 0.07 0.01 0.12 -0.04 2.03 2.19 1bigA23 PRO 15 HD2 0.21 0.03 -0.01 -0.04 3.68 3.87 1bigA23 PRO 15 HD3 0.20 0.13 0.19 -0.04 3.65 4.13 1bigA23 VAL 16 H 0.11 0.39 -0.26 -0.55 8.24 7.93 1bigA23 VAL 16 HA 0.07 0.06 0.34 -0.75 4.13 3.84 1bigA23 VAL 16 HB 0.10 -0.02 0.10 -0.04 2.12 2.26 1bigA23 VAL 16 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.86 1bigA23 VAL 16 HG23 0.06 0.02 0.02 -0.04 0.95 1.01 1bigA23 CYS 17 H 0.10 0.51 -0.36 -0.55 8.50 8.20 1bigA23 CYS 17 HA 0.20 -0.00 0.41 -0.75 4.58 4.43 1bigA23 CYS 17 HB2 0.05 0.03 0.07 -0.04 2.97 3.07 1bigA23 CYS 17 HB3 0.01 0.17 -0.05 -0.04 2.97 3.06 1bigA23 LYS 18 H 0.08 0.49 -0.43 -0.55 8.42 8.01 1bigA23 LYS 18 HA 0.06 -0.27 0.32 -0.75 4.32 3.67 1bigA23 LYS 18 HB2 0.06 0.08 0.03 -0.04 1.87 2.00 1bigA23 LYS 18 HB3 0.07 0.12 0.10 -0.04 1.79 2.03 1bigA23 LYS 18 HG2 0.04 0.06 -0.16 -0.04 1.46 1.36 1bigA23 LYS 18 HG3 0.04 -0.07 -0.04 -0.04 1.46 1.35 1bigA23 LYS 18 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.65 1bigA23 LYS 18 HD3 0.07 -0.02 -0.04 -0.04 1.68 1.65 1bigA23 LYS 18 HE2 0.07 -0.01 -0.00 -0.04 2.99 3.01 1bigA23 LYS 18 HE3 0.05 0.02 -0.07 -0.04 2.99 2.95 1bigA23 GLN 19 H 0.07 0.46 -0.38 -0.55 8.47 8.07 1bigA23 GLN 19 HA 0.02 0.03 0.38 -0.75 4.36 4.04 1bigA23 GLN 19 HB2 0.04 0.09 0.18 -0.04 2.15 2.42 1bigA23 GLN 19 HB3 0.01 -0.05 -0.03 -0.04 2.02 1.91 1bigA23 GLN 19 HG2 0.02 -0.05 -0.02 -0.04 2.40 2.32 1bigA23 GLN 19 HG3 0.04 0.08 0.01 -0.04 2.39 2.49 1bigA23 GLN 19 HE21 0.05 -0.02 -0.38 -0.04 6.97 6.59 1bigA23 GLN 19 HE22 0.04 -0.06 -0.16 -0.04 7.69 7.46 1bigA23 MET 20 H 0.06 0.49 -0.02 -0.55 8.47 8.45 1bigA23 MET 20 HA -0.15 0.01 0.37 -0.75 4.52 4.00 1bigA23 MET 20 HB2 0.21 -0.03 0.17 -0.04 2.15 2.47 1bigA23 MET 20 HB3 -0.37 -0.02 -0.01 -0.04 2.03 1.59 1bigA23 MET 20 HG2 -0.04 -0.02 0.02 -0.04 2.63 2.55 1bigA23 MET 20 HG3 0.04 0.17 0.08 -0.04 2.56 2.81 1bigA23 MET 20 HE3 0.19 0.01 -0.19 -0.04 2.10 2.08 1bigA23 PHE 21 H 0.23 0.42 -0.08 -0.55 8.34 8.36 1bigA23 PHE 21 HA -0.00 0.15 0.81 -0.75 4.62 4.82 1bigA23 PHE 21 HB2 -0.01 -0.07 0.16 -0.04 3.15 3.18 1bigA23 PHE 21 HB3 -0.01 -0.00 -0.04 -0.04 3.06 2.97 1bigA23 PHE 21 HD2 0.00 0.02 0.01 -0.04 7.28 7.27 1bigA23 PHE 21 HE2 0.01 -0.03 -0.04 -0.04 7.38 7.28 1bigA23 PHE 21 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1bigA23 GLY 22 H 0.18 0.12 0.18 -0.55 8.43 8.37 1bigA23 GLY 22 HA2 0.05 0.09 0.41 -0.51 4.01 4.05 1bigA23 GLY 22 HA3 0.05 0.16 0.86 -0.51 4.01 4.57 1bigA23 LYS 23 H 0.06 0.06 -0.11 -0.55 8.42 7.88 1bigA23 LYS 23 HA -0.03 0.19 0.77 -0.75 4.32 4.49 1bigA23 LYS 23 HB2 -0.05 -0.04 0.15 -0.04 1.87 1.89 1bigA23 LYS 23 HB3 -0.06 -0.03 -0.06 -0.04 1.79 1.59 1bigA23 LYS 23 HG2 -0.00 0.08 -0.14 -0.04 1.46 1.36 1bigA23 LYS 23 HG3 0.06 -0.08 -0.42 -0.04 1.46 0.99 1bigA23 LYS 23 HD2 -0.07 0.03 0.15 -0.04 1.69 1.75 1bigA23 LYS 23 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.56 1bigA23 LYS 23 HE2 -0.27 -0.05 -0.02 -0.04 2.99 2.62 1bigA23 LYS 23 HE3 -0.25 0.00 0.08 -0.04 2.99 2.77 1bigA23 PRO 24 HA -0.05 0.11 -0.11 -0.51 4.44 3.89 1bigA23 PRO 24 HB2 0.01 -0.00 0.02 -0.04 2.28 2.27 1bigA23 PRO 24 HB3 0.01 0.04 0.01 -0.04 2.02 2.04 1bigA23 PRO 24 HG2 -0.17 0.00 -0.07 -0.04 2.03 1.75 1bigA23 PRO 24 HG3 -0.03 0.07 -0.01 -0.04 2.03 2.02 1bigA23 PRO 24 HD2 -0.09 0.06 0.03 -0.04 3.68 3.65 1bigA23 PRO 24 HD3 -0.03 0.27 -0.07 -0.04 3.65 3.78 1bigA23 ASN 25 H -0.39 0.15 -0.37 -0.55 8.53 7.36 1bigA23 ASN 25 HA -2.73 0.09 0.84 -0.75 4.76 2.21 1bigA23 ASN 25 HB2 -0.50 -0.09 0.02 -0.04 2.88 2.27 1bigA23 ASN 25 HB3 -1.04 0.01 -0.01 -0.04 2.79 1.71 1bigA23 ASN 25 HD21 -0.42 0.03 -0.11 -0.04 7.03 6.49 1bigA23 ASN 25 HD22 -1.97 0.03 -0.08 -0.04 7.74 5.68 1bigA23 GLY 26 H -1.70 0.17 0.09 -0.55 8.43 6.45 1bigA23 GLY 26 HA2 0.12 0.22 0.80 -0.51 4.01 4.64 1bigA23 GLY 26 HA3 0.02 0.10 0.05 -0.51 4.01 3.67 1bigA23 LYS 27 H 0.23 0.58 0.27 -0.55 8.42 8.95 1bigA23 LYS 27 HA 0.17 0.02 0.89 -0.75 4.32 4.64 1bigA23 LYS 27 HB2 0.26 0.05 -0.06 -0.04 1.87 2.08 1bigA23 LYS 27 HB3 0.11 0.00 0.09 -0.04 1.79 1.95 1bigA23 LYS 27 HG2 0.12 0.04 -0.12 -0.04 1.46 1.46 1bigA23 LYS 27 HG3 -0.21 -0.04 -0.48 -0.04 1.46 0.69 1bigA23 LYS 27 HD2 -0.12 0.00 -0.09 -0.04 1.69 1.43 1bigA23 LYS 27 HD3 0.12 0.04 -0.08 -0.04 1.68 1.71 1bigA23 LYS 27 HE2 0.07 0.01 0.03 -0.04 2.99 3.06 1bigA23 LYS 27 HE3 0.06 -0.05 0.02 -0.04 2.99 2.98 1bigA23 CYS 28 H 0.07 0.08 0.07 -0.55 8.50 8.17 1bigA23 CYS 28 HA 0.03 0.29 0.87 -0.75 4.58 5.02 1bigA23 CYS 28 HB2 0.05 0.05 -0.37 -0.04 2.97 2.66 1bigA23 CYS 28 HB3 0.04 -0.03 -0.22 -0.04 2.97 2.72 1bigA23 MET 29 H 0.01 0.81 0.14 -0.55 8.47 8.88 1bigA23 MET 29 HA 0.01 0.10 0.83 -0.75 4.52 4.70 1bigA23 MET 29 HB2 0.00 0.02 -0.00 -0.04 2.15 2.12 1bigA23 MET 29 HB3 -0.07 0.02 -0.09 -0.04 2.03 1.85 1bigA23 MET 29 HG2 -0.08 0.04 -0.18 -0.04 2.63 2.36 1bigA23 MET 29 HG3 -0.00 -0.11 0.17 -0.04 2.56 2.58 1bigA23 MET 29 HE3 0.20 -0.00 0.01 -0.04 2.10 2.27 1bigA23 ASN 30 H 0.02 0.19 0.02 -0.55 8.53 8.22 1bigA23 ASN 30 HA 0.02 0.04 0.28 -0.75 4.76 4.35 1bigA23 ASN 30 HB2 0.02 0.04 0.18 -0.04 2.88 3.08 1bigA23 ASN 30 HB3 0.02 -0.00 0.07 -0.04 2.79 2.84 1bigA23 ASN 30 HD21 0.05 -0.01 -0.10 -0.04 7.03 6.93 1bigA23 ASN 30 HD22 0.03 0.00 0.05 -0.04 7.74 7.79 1bigA23 GLY 31 H 0.02 -0.05 -0.53 -0.55 8.43 7.33 1bigA23 GLY 31 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 1bigA23 GLY 31 HA3 0.03 0.20 0.79 -0.51 4.01 4.51 1bigA23 LYS 32 H 0.03 0.61 0.04 -0.55 8.42 8.54 1bigA23 LYS 32 HA 0.04 0.45 0.98 -0.75 4.32 5.03 1bigA23 LYS 32 HB2 0.05 0.01 0.09 -0.04 1.87 1.98 1bigA23 LYS 32 HB3 0.05 -0.01 0.04 -0.04 1.79 1.83 1bigA23 LYS 32 HG2 0.04 -0.05 -0.24 -0.04 1.46 1.17 1bigA23 LYS 32 HG3 0.06 0.06 -0.00 -0.04 1.46 1.54 1bigA23 LYS 32 HD2 0.05 -0.22 -0.35 -0.04 1.69 1.12 1bigA23 LYS 32 HD3 0.04 0.15 -0.51 -0.04 1.68 1.32 1bigA23 LYS 32 HE2 0.03 0.02 -0.29 -0.04 2.99 2.71 1bigA23 LYS 32 HE3 0.03 -0.00 -0.16 -0.04 2.99 2.82 1bigA23 CYS 33 H 0.04 0.22 0.14 -0.55 8.50 8.35 1bigA23 CYS 33 HA 0.03 0.10 0.54 -0.75 4.58 4.50 1bigA23 CYS 33 HB2 0.06 -0.01 0.01 -0.04 2.97 2.99 1bigA23 CYS 33 HB3 0.05 -0.07 0.07 -0.04 2.97 2.99 1bigA23 ARG 34 H 0.02 0.45 0.38 -0.55 8.46 8.76 1bigA23 ARG 34 HA -0.24 0.08 0.77 -0.75 4.34 4.19 1bigA23 ARG 34 HB2 -0.17 -0.01 -0.21 -0.04 1.90 1.47 1bigA23 ARG 34 HB3 -0.02 -0.12 -0.01 -0.04 1.80 1.61 1bigA23 ARG 34 HG2 -0.31 -0.04 -0.09 -0.04 1.67 1.18 1bigA23 ARG 34 HG3 -0.47 0.16 -0.00 -0.04 1.67 1.32 1bigA23 ARG 34 HD2 -0.97 0.00 0.13 -0.04 3.22 2.34 1bigA23 ARG 34 HD3 -0.69 -0.02 -0.02 -0.04 3.22 2.44 1bigA23 CYS 35 H -0.28 0.17 0.17 -0.55 8.50 8.01 1bigA23 CYS 35 HA -0.01 0.25 1.06 -0.75 4.58 5.13 1bigA23 CYS 35 HB2 -0.32 -0.01 0.10 -0.04 2.97 2.70 1bigA23 CYS 35 HB3 -0.24 0.16 0.15 -0.04 2.97 2.99 1bigA23 TYR 36 H 0.00 0.36 0.27 -0.55 8.29 8.37 1bigA23 TYR 36 HA -0.14 0.15 0.67 -0.75 4.56 4.48 1bigA23 TYR 36 HB2 -0.26 0.19 0.05 -0.04 3.06 3.00 1bigA23 TYR 36 HB3 -0.17 -0.17 0.13 -0.04 2.98 2.73 1bigA23 TYR 36 HD2 -0.15 0.08 -0.22 -0.04 7.15 6.82 1bigA23 TYR 36 HE2 -0.08 -0.06 -0.17 -0.04 6.85 6.50 1bigA23 SER 37 H 0.06 0.14 0.04 -0.55 8.46 8.15 1bigA23 SER 37 HA -0.05 0.26 0.65 -0.75 4.49 4.60 1bigA23 SER 37 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.95 1bigA23 SER 37 HB3 -0.03 0.05 0.05 -0.04 3.93 3.97